2-[(3S)-4-[3-[[1-(2-cyano-4-methylphenyl)piperidin-4-yl]methyl]-2,4,6-trimethylbenzoyl]-3-methylpiperazin-1-yl]pyridine-3-sulfonamide;2-[(3S)-4-[3-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-2,4,6-trimethylbenzoyl]-3-methylpiperazin-1-yl]pyridine-3-sulfonamide;2-[4-[[3-[(2S)-4-[3-fluoro-2-(methylsulfonimidoyl)phenyl]-2-methylpiperazine-1-carbonyl]-2,4,6-trimethylphenyl]methyl]piperidin-1-yl]benzonitrile;2-[4-[[3-[(2S)-4-[3-fluoro-2-(methylsulfonimidoyl)phenyl]-2-methylpiperazine-1-carbonyl]-2,4,6-trimethylphenyl]methyl]piperidin-1-yl]benzonitrile;[(2S)-4-[3-fluoro-2-(methylsulfonimidoyl)phenyl]-2-methylpiperazin-1-yl]-[3-[[1-(2-isocyano-4-methylphenyl)piperidin-4-yl]methyl]-2,4,6-trimethylphenyl]methanone;[(2S)-4-[3-fluoro-2-(methylsulfonimidoyl)phenyl]-2-methylpiperazin-1-yl]-[3-[[1-(2-isocyanophenyl)piperidin-4-yl]methyl]-2,4,6-trimethylphenyl]methanone

C208H252F4N32O14S6 — CID 159720293

IUPAC2-[(3S)-4-[3-[[1-(2-cyano-4-methylphenyl)piperidin-4-yl]methyl]-2,4,6-trimethylbenzoyl]-3-methylpiperazin-1-yl]pyridine-3-sulfonamide;2-[(3S)-4-[3-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-2,4,6-trimethylbenzoyl]-3-methylpiperazin-1-yl]pyridine-3-sulfonamide;2-[4-[[3-[(2S)-4-[3-fluoro-2-(methylsulfonimidoyl)phenyl]-2-methylpiperazine-1-carbonyl]-2,4,6-trimethylphenyl]methyl]piperidin-1-yl]benzonitrile;2-[4-[[3-[(2S)-4-[3-fluoro-2-(methylsulfonimidoyl)phenyl]-2-methylpiperazine-1-carbonyl]-2,4,6-trimethylphenyl]methyl]piperidin-1-yl]benzonitrile;[(2S)-4-[3-fluoro-2-(methylsulfonimidoyl)phenyl]-2-methylpiperazin-1-yl]-[3-[[1-(2-isocyano-4-methylphenyl)piperidin-4-yl]methyl]-2,4,6-trimethylphenyl]methanone;[(2S)-4-[3-fluoro-2-(methylsulfonimidoyl)phenyl]-2-methylpiperazin-1-yl]-[3-[[1-(2-isocyanophenyl)piperidin-4-yl]methyl]-2,4,6-trimethylphenyl]methanone
SMILESCc1cc(C)c(C(=O)N2CCN(c3ncccc3S(N)(=O)=O)C[C@@H]2C)c(C)c1CC1CCN(c2ccccc2C#N)CC1.Cc1ccc(N2CCC(Cc3c(C)cc(C)c(C(=O)N4CCN(c5ncccc5S(N)(=O)=O)C[C@@H]4C)c3C)CC2)c(C#N)c1.[H]N=[S@@](C)(=O)c1c(F)cccc1N1CCN(C(=O)c2c(C)cc(C)c(CC3CCN(c4ccc(C)cc4[N+]#[C-])CC3)c2C)[C@@H](C)C1.[H]N=[S@@](C)(=O)c1c(F)cccc1N1CCN(C(=O)c2c(C)cc(C)c(CC3CCN(c4ccccc4C#N)CC3)c2C)[C@@H](C)C1.[H]N=[S@](C)(=O)c1c(F)cccc1N1CCN(C(=O)c2c(C)cc(C)c(CC3CCN(c4ccccc4C#N)CC3)c2C)[C@@H](C)C1.[H]N=[S@](C)(=O)c1c(F)cccc1N1CCN(C(=O)c2c(C)cc(C)c(CC3CCN(c4ccccc4[N+]#[C-])CC3)c2C)[C@@H](C)C1
InChIInChI=1S/C36H44FN5O2S.3C35H42FN5O2S.C34H42N6O3S.C33H40N6O3S/c1-23-11-12-32(31(19-23)39-6)40-15-13-28(14-16-40)21-29-24(2)20-25(3)34(27(29)5)36(43)42-18-17-41(22-26(42)4)33-10-8-9-30(37)35(33)45(7,38)44;1-23-20-24(2)33(26(4)28(23)21-27-14-16-39(17-15-27)31-12-8-7-11-30(31)38-5)35(42)41-19-18-40(22-25(41)3)32-13-9-10-29(36)34(32)44(6,37)43;2*1-23-19-24(2)33(26(4)29(23)20-27-13-15-39(16-14-27)31-11-7-6-9-28(31)21-37)35(42)41-18-17-40(22-25(41)3)32-12-8-10-30(36)34(32)44(5,38)43;1-22-8-9-30(28(17-22)20-35)38-13-10-27(11-14-38)19-29-23(2)18-24(3)32(26(29)5)34(41)40-16-15-39(21-25(40)4)33-31(44(36,42)43)7-6-12-37-33;1-22-18-23(2)31(25(4)28(22)19-26-11-14-37(15-12-26)29-9-6-5-8-27(29)20-34)33(40)39-17-16-38(21-24(39)3)32-30(43(35,41)42)10-7-13-36-32/h8-12,19-20,26,28,38H,13-18,21-22H2,1-5,7H3;7-13,20,25,27,37H,14-19,21-22H2,1-4,6H3;2*6-12,19,25,27,38H,13-18,20,22H2,1-5H3;6-9,12,17-18,25,27H,10-11,13-16,19,21H2,1-5H3,(H2,36,42,43);5-10,13,18,24,26H,11-12,14-17,19,21H2,1-4H3,(H2,35,41,42)/t26-,45-;2*25-,44+;25-,44-;25-;24-/m000000/s1
InChIKeyMZYIKTAZYHIEBV-UEIBJSMDSA-N
MW3692.91 g/mol
LogP36.52
Rot. Bonds36

About 2-[(3S)-4-[3-[[1-(2-cyano-4-methylphenyl)piperidin-4-yl]methyl]-2,4,6-trimethylbenzoyl]-3-methylpiperazin-1-yl]pyridine-3-sulfonamide;2-[(3S)-4-[3-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-2,4,6-trimethylbenzoyl]-3-methylpiperazin-1-yl]pyridine-3-sulfonamide;2-[4-[[3-[(2S)-4-[3-fluoro-2-(methylsulfonimidoyl)phenyl]-2-methylpiperazine-1-carbonyl]-2,4,6-trimethylphenyl]methyl]piperidin-1-yl]benzonitrile;2-[4-[[3-[(2S)-4-[3-fluoro-2-(methylsulfonimidoyl)phenyl]-2-methylpiperazine-1-carbonyl]-2,4,6-trimethylphenyl]methyl]piperidin-1-yl]benzonitrile;[(2S)-4-[3-fluoro-2-(methylsulfonimidoyl)phenyl]-2-methylpiperazin-1-yl]-[3-[[1-(2-isocyano-4-methylphenyl)piperidin-4-yl]methyl]-2,4,6-trimethylphenyl]methanone;[(2S)-4-[3-fluoro-2-(methylsulfonimidoyl)phenyl]-2-methylpiperazin-1-yl]-[3-[[1-(2-isocyanophenyl)piperidin-4-yl]methyl]-2,4,6-trimethylphenyl]methanone

2-[(3S)-4-[3-[[1-(2-cyano-4-methylphenyl)piperidin-4-yl]methyl]-2,4,6-trimethylbenzoyl]-3-methylpiperazin-1-yl]pyridine-3-sulfonamide;2-[(3S)-4-[3-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-2,4,6-trimethylbenzoyl]-3-methylpiperazin-1-yl]pyridine-3-sulfonamide;2-[4-[[3-[(2S)-4-[3-fluoro-2-(methylsulfonimidoyl)phenyl]-2-methylpiperazine-1-carbonyl]-2,4,6-trimethylphenyl]methyl]piperidin-1-yl]benzonitrile;2-[4-[[3-[(2S)-4-[3-fluoro-2-(methylsulfonimidoyl)phenyl]-2-methylpiperazine-1-carbonyl]-2,4,6-trimethylphenyl]methyl]piperidin-1-yl]benzonitrile;[(2S)-4-[3-fluoro-2-(methylsulfonimidoyl)phenyl]-2-methylpiperazin-1-yl]-[3-[[1-(2-isocyano-4-methylphenyl)piperidin-4-yl]methyl]-2,4,6-trimethylphenyl]methanone;[(2S)-4-[3-fluoro-2-(methylsulfonimidoyl)phenyl]-2-methylpiperazin-1-yl]-[3-[[1-(2-isocyanophenyl)piperidin-4-yl]methyl]-2,4,6-trimethylphenyl]methanone (PubChem CID 159720293) has the molecular formula C208H252F4N32O14S6 and a molecular weight of 3692.91 g/mol. Its IUPAC name is 2-[(3S)-4-[3-[[1-(2-cyano-4-methylphenyl)piperidin-4-yl]methyl]-2,4,6-trimethylbenzoyl]-3-methylpiperazin-1-yl]pyridine-3-sulfonamide;2-[(3S)-4-[3-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-2,4,6-trimethylbenzoyl]-3-methylpiperazin-1-yl]pyridine-3-sulfonamide;2-[4-[[3-[(2S)-4-[3-fluoro-2-(methylsulfonimidoyl)phenyl]-2-methylpiperazine-1-carbonyl]-2,4,6-trimethylphenyl]methyl]piperidin-1-yl]benzonitrile;2-[4-[[3-[(2S)-4-[3-fluoro-2-(methylsulfonimidoyl)phenyl]-2-methylpiperazine-1-carbonyl]-2,4,6-trimethylphenyl]methyl]piperidin-1-yl]benzonitrile;[(2S)-4-[3-fluoro-2-(methylsulfonimidoyl)phenyl]-2-methylpiperazin-1-yl]-[3-[[1-(2-isocyano-4-methylphenyl)piperidin-4-yl]methyl]-2,4,6-trimethylphenyl]methanone;[(2S)-4-[3-fluoro-2-(methylsulfonimidoyl)phenyl]-2-methylpiperazin-1-yl]-[3-[[1-(2-isocyanophenyl)piperidin-4-yl]methyl]-2,4,6-trimethylphenyl]methanone.

Molecular Properties

Compound Name2-[(3S)-4-[3-[[1-(2-cyano-4-methylphenyl)piperidin-4-yl]methyl]-2,4,6-trimethylbenzoyl]-3-methylpiperazin-1-yl]pyridine-3-sulfonamide;2-[(3S)-4-[3-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-2,4,6-trimethylbenzoyl]-3-methylpiperazin-1-yl]pyridine-3-sulfonamide;2-[4-[[3-[(2S)-4-[3-fluoro-2-(methylsulfonimidoyl)phenyl]-2-methylpiperazine-1-carbonyl]-2,4,6-trimethylphenyl]methyl]piperidin-1-yl]benzonitrile;2-[4-[[3-[(2S)-4-[3-fluoro-2-(methylsulfonimidoyl)phenyl]-2-methylpiperazine-1-carbonyl]-2,4,6-trimethylphenyl]methyl]piperidin-1-yl]benzonitrile;[(2S)-4-[3-fluoro-2-(methylsulfonimidoyl)phenyl]-2-methylpiperazin-1-yl]-[3-[[1-(2-isocyano-4-methylphenyl)piperidin-4-yl]methyl]-2,4,6-trimethylphenyl]methanone;[(2S)-4-[3-fluoro-2-(methylsulfonimidoyl)phenyl]-2-methylpiperazin-1-yl]-[3-[[1-(2-isocyanophenyl)piperidin-4-yl]methyl]-2,4,6-trimethylphenyl]methanone
PubChem CID159720293
Molecular FormulaC208H252F4N32O14S6
Molecular Weight3692.91 g/mol
Exact Mass3689.83
IUPAC Name2-[(3S)-4-[3-[[1-(2-cyano-4-methylphenyl)piperidin-4-yl]methyl]-2,4,6-trimethylbenzoyl]-3-methylpiperazin-1-yl]pyridine-3-sulfonamide;2-[(3S)-4-[3-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-2,4,6-trimethylbenzoyl]-3-methylpiperazin-1-yl]pyridine-3-sulfonamide;2-[4-[[3-[(2S)-4-[3-fluoro-2-(methylsulfonimidoyl)phenyl]-2-methylpiperazine-1-carbonyl]-2,4,6-trimethylphenyl]methyl]piperidin-1-yl]benzonitrile;2-[4-[[3-[(2S)-4-[3-fluoro-2-(methylsulfonimidoyl)phenyl]-2-methylpiperazine-1-carbonyl]-2,4,6-trimethylphenyl]methyl]piperidin-1-yl]benzonitrile;[(2S)-4-[3-fluoro-2-(methylsulfonimidoyl)phenyl]-2-methylpiperazin-1-yl]-[3-[[1-(2-isocyano-4-methylphenyl)piperidin-4-yl]methyl]-2,4,6-trimethylphenyl]methanone;[(2S)-4-[3-fluoro-2-(methylsulfonimidoyl)phenyl]-2-methylpiperazin-1-yl]-[3-[[1-(2-isocyanophenyl)piperidin-4-yl]methyl]-2,4,6-trimethylphenyl]methanone
SMILESCc1cc(C)c(C(=O)N2CCN(c3ncccc3S(N)(=O)=O)C[C@@H]2C)c(C)c1CC1CCN(c2ccccc2C#N)CC1.Cc1ccc(N2CCC(Cc3c(C)cc(C)c(C(=O)N4CCN(c5ncccc5S(N)(=O)=O)C[C@@H]4C)c3C)CC2)c(C#N)c1.[H]N=[S@@](C)(=O)c1c(F)cccc1N1CCN(C(=O)c2c(C)cc(C)c(CC3CCN(c4ccc(C)cc4[N+]#[C-])CC3)c2C)[C@@H](C)C1.[H]N=[S@@](C)(=O)c1c(F)cccc1N1CCN(C(=O)c2c(C)cc(C)c(CC3CCN(c4ccccc4C#N)CC3)c2C)[C@@H](C)C1.[H]N=[S@](C)(=O)c1c(F)cccc1N1CCN(C(=O)c2c(C)cc(C)c(CC3CCN(c4ccccc4C#N)CC3)c2C)[C@@H](C)C1.[H]N=[S@](C)(=O)c1c(F)cccc1N1CCN(C(=O)c2c(C)cc(C)c(CC3CCN(c4ccccc4[N+]#[C-])CC3)c2C)[C@@H](C)C1
InChIInChI=1S/C36H44FN5O2S.3C35H42FN5O2S.C34H42N6O3S.C33H40N6O3S/c1-23-11-12-32(31(19-23)39-6)40-15-13-28(14-16-40)21-29-24(2)20-25(3)34(27(29)5)36(43)42-18-17-41(22-26(42)4)33-10-8-9-30(37)35(33)45(7,38)44;1-23-20-24(2)33(26(4)28(23)21-27-14-16-39(17-15-27)31-12-8-7-11-30(31)38-5)35(42)41-19-18-40(22-25(41)3)32-13-9-10-29(36)34(32)44(6,37)43;2*1-23-19-24(2)33(26(4)29(23)20-27-13-15-39(16-14-27)31-11-7-6-9-28(31)21-37)35(42)41-18-17-40(22-25(41)3)32-12-8-10-30(36)34(32)44(5,38)43;1-22-8-9-30(28(17-22)20-35)38-13-10-27(11-14-38)19-29-23(2)18-24(3)32(26(29)5)34(41)40-16-15-39(21-25(40)4)33-31(44(36,42)43)7-6-12-37-33;1-22-18-23(2)31(25(4)28(22)19-26-11-14-37(15-12-26)29-9-6-5-8-27(29)20-34)33(40)39-17-16-38(21-24(39)3)32-30(43(35,41)42)10-7-13-36-32/h8-12,19-20,26,28,38H,13-18,21-22H2,1-5,7H3;7-13,20,25,27,37H,14-19,21-22H2,1-4,6H3;2*6-12,19,25,27,38H,13-18,20,22H2,1-5H3;6-9,12,17-18,25,27H,10-11,13-16,19,21H2,1-5H3,(H2,36,42,43);5-10,13,18,24,26H,11-12,14-17,19,21H2,1-4H3,(H2,35,41,42)/t26-,45-;2*25-,44+;25-,44-;25-;24-/m000000/s1
InChIKeyMZYIKTAZYHIEBV-UEIBJSMDSA-N
XLogP36.52
TPSA574.40 Ų
H-Bond Donors6
H-Bond Acceptors36
Rotatable Bonds36
Heavy Atoms264
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003692.91
LogP ≤ 536.52
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1036

Analyze 2-[(3S)-4-[3-[[1-(2-cyano-4-methylphenyl)piperidin-4-yl]methyl]-2,4,6-trimethylbenzoyl]-3-methylpiperazin-1-yl]pyridine-3-sulfonamide;2-[(3S)-4-[3-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-2,4,6-trimethylbenzoyl]-3-methylpiperazin-1-yl]pyridine-3-sulfonamide;2-[4-[[3-[(2S)-4-[3-fluoro-2-(methylsulfonimidoyl)phenyl]-2-methylpiperazine-1-carbonyl]-2,4,6-trimethylphenyl]methyl]piperidin-1-yl]benzonitrile;2-[4-[[3-[(2S)-4-[3-fluoro-2-(methylsulfonimidoyl)phenyl]-2-methylpiperazine-1-carbonyl]-2,4,6-trimethylphenyl]methyl]piperidin-1-yl]benzonitrile;[(2S)-4-[3-fluoro-2-(methylsulfonimidoyl)phenyl]-2-methylpiperazin-1-yl]-[3-[[1-(2-isocyano-4-methylphenyl)piperidin-4-yl]methyl]-2,4,6-trimethylphenyl]methanone;[(2S)-4-[3-fluoro-2-(methylsulfonimidoyl)phenyl]-2-methylpiperazin-1-yl]-[3-[[1-(2-isocyanophenyl)piperidin-4-yl]methyl]-2,4,6-trimethylphenyl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-4-[3-[[1-(2-cyano-4-methylphenyl)piperidin-4-yl]methyl]-2,4,6-trimethylbenzoyl]-3-methylpiperazin-1-yl]pyridine-3-sulfonamide;2-[(3S)-4-[3-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-2,4,6-trimethylbenzoyl]-3-methylpiperazin-1-yl]pyridine-3-sulfonamide;2-[4-[[3-[(2S)-4-[3-fluoro-2-(methylsulfonimidoyl)phenyl]-2-methylpiperazine-1-carbonyl]-2,4,6-trimethylphenyl]methyl]piperidin-1-yl]benzonitrile;2-[4-[[3-[(2S)-4-[3-fluoro-2-(methylsulfonimidoyl)phenyl]-2-methylpiperazine-1-carbonyl]-2,4,6-trimethylphenyl]methyl]piperidin-1-yl]benzonitrile;[(2S)-4-[3-fluoro-2-(methylsulfonimidoyl)phenyl]-2-methylpiperazin-1-yl]-[3-[[1-(2-isocyano-4-methylphenyl)piperidin-4-yl]methyl]-2,4,6-trimethylphenyl]methanone;[(2S)-4-[3-fluoro-2-(methylsulfonimidoyl)phenyl]-2-methylpiperazin-1-yl]-[3-[[1-(2-isocyanophenyl)piperidin-4-yl]methyl]-2,4,6-trimethylphenyl]methanone?
The IUPAC name of 2-[(3S)-4-[3-[[1-(2-cyano-4-methylphenyl)piperidin-4-yl]methyl]-2,4,6-trimethylbenzoyl]-3-methylpiperazin-1-yl]pyridine-3-sulfonamide;2-[(3S)-4-[3-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-2,4,6-trimethylbenzoyl]-3-methylpiperazin-1-yl]pyridine-3-sulfonamide;2-[4-[[3-[(2S)-4-[3-fluoro-2-(methylsulfonimidoyl)phenyl]-2-methylpiperazine-1-carbonyl]-2,4,6-trimethylphenyl]methyl]piperidin-1-yl]benzonitrile;2-[4-[[3-[(2S)-4-[3-fluoro-2-(methylsulfonimidoyl)phenyl]-2-methylpiperazine-1-carbonyl]-2,4,6-trimethylphenyl]methyl]piperidin-1-yl]benzonitrile;[(2S)-4-[3-fluoro-2-(methylsulfonimidoyl)phenyl]-2-methylpiperazin-1-yl]-[3-[[1-(2-isocyano-4-methylphenyl)piperidin-4-yl]methyl]-2,4,6-trimethylphenyl]methanone;[(2S)-4-[3-fluoro-2-(methylsulfonimidoyl)phenyl]-2-methylpiperazin-1-yl]-[3-[[1-(2-isocyanophenyl)piperidin-4-yl]methyl]-2,4,6-trimethylphenyl]methanone (CID 159720293) is 2-[(3S)-4-[3-[[1-(2-cyano-4-methylphenyl)piperidin-4-yl]methyl]-2,4,6-trimethylbenzoyl]-3-methylpiperazin-1-yl]pyridine-3-sulfonamide;2-[(3S)-4-[3-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-2,4,6-trimethylbenzoyl]-3-methylpiperazin-1-yl]pyridine-3-sulfonamide;2-[4-[[3-[(2S)-4-[3-fluoro-2-(methylsulfonimidoyl)phenyl]-2-methylpiperazine-1-carbonyl]-2,4,6-trimethylphenyl]methyl]piperidin-1-yl]benzonitrile;2-[4-[[3-[(2S)-4-[3-fluoro-2-(methylsulfonimidoyl)phenyl]-2-methylpiperazine-1-carbonyl]-2,4,6-trimethylphenyl]methyl]piperidin-1-yl]benzonitrile;[(2S)-4-[3-fluoro-2-(methylsulfonimidoyl)phenyl]-2-methylpiperazin-1-yl]-[3-[[1-(2-isocyano-4-methylphenyl)piperidin-4-yl]methyl]-2,4,6-trimethylphenyl]methanone;[(2S)-4-[3-fluoro-2-(methylsulfonimidoyl)phenyl]-2-methylpiperazin-1-yl]-[3-[[1-(2-isocyanophenyl)piperidin-4-yl]methyl]-2,4,6-trimethylphenyl]methanone.
What is the SMILES notation for 2-[(3S)-4-[3-[[1-(2-cyano-4-methylphenyl)piperidin-4-yl]methyl]-2,4,6-trimethylbenzoyl]-3-methylpiperazin-1-yl]pyridine-3-sulfonamide;2-[(3S)-4-[3-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-2,4,6-trimethylbenzoyl]-3-methylpiperazin-1-yl]pyridine-3-sulfonamide;2-[4-[[3-[(2S)-4-[3-fluoro-2-(methylsulfonimidoyl)phenyl]-2-methylpiperazine-1-carbonyl]-2,4,6-trimethylphenyl]methyl]piperidin-1-yl]benzonitrile;2-[4-[[3-[(2S)-4-[3-fluoro-2-(methylsulfonimidoyl)phenyl]-2-methylpiperazine-1-carbonyl]-2,4,6-trimethylphenyl]methyl]piperidin-1-yl]benzonitrile;[(2S)-4-[3-fluoro-2-(methylsulfonimidoyl)phenyl]-2-methylpiperazin-1-yl]-[3-[[1-(2-isocyano-4-methylphenyl)piperidin-4-yl]methyl]-2,4,6-trimethylphenyl]methanone;[(2S)-4-[3-fluoro-2-(methylsulfonimidoyl)phenyl]-2-methylpiperazin-1-yl]-[3-[[1-(2-isocyanophenyl)piperidin-4-yl]methyl]-2,4,6-trimethylphenyl]methanone?
The canonical SMILES for 2-[(3S)-4-[3-[[1-(2-cyano-4-methylphenyl)piperidin-4-yl]methyl]-2,4,6-trimethylbenzoyl]-3-methylpiperazin-1-yl]pyridine-3-sulfonamide;2-[(3S)-4-[3-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-2,4,6-trimethylbenzoyl]-3-methylpiperazin-1-yl]pyridine-3-sulfonamide;2-[4-[[3-[(2S)-4-[3-fluoro-2-(methylsulfonimidoyl)phenyl]-2-methylpiperazine-1-carbonyl]-2,4,6-trimethylphenyl]methyl]piperidin-1-yl]benzonitrile;2-[4-[[3-[(2S)-4-[3-fluoro-2-(methylsulfonimidoyl)phenyl]-2-methylpiperazine-1-carbonyl]-2,4,6-trimethylphenyl]methyl]piperidin-1-yl]benzonitrile;[(2S)-4-[3-fluoro-2-(methylsulfonimidoyl)phenyl]-2-methylpiperazin-1-yl]-[3-[[1-(2-isocyano-4-methylphenyl)piperidin-4-yl]methyl]-2,4,6-trimethylphenyl]methanone;[(2S)-4-[3-fluoro-2-(methylsulfonimidoyl)phenyl]-2-methylpiperazin-1-yl]-[3-[[1-(2-isocyanophenyl)piperidin-4-yl]methyl]-2,4,6-trimethylphenyl]methanone is Cc1cc(C)c(C(=O)N2CCN(c3ncccc3S(N)(=O)=O)C[C@@H]2C)c(C)c1CC1CCN(c2ccccc2C#N)CC1.Cc1ccc(N2CCC(Cc3c(C)cc(C)c(C(=O)N4CCN(c5ncccc5S(N)(=O)=O)C[C@@H]4C)c3C)CC2)c(C#N)c1.[H]N=[S@@](C)(=O)c1c(F)cccc1N1CCN(C(=O)c2c(C)cc(C)c(CC3CCN(c4ccc(C)cc4[N+]#[C-])CC3)c2C)[C@@H](C)C1.[H]N=[S@@](C)(=O)c1c(F)cccc1N1CCN(C(=O)c2c(C)cc(C)c(CC3CCN(c4ccccc4C#N)CC3)c2C)[C@@H](C)C1.[H]N=[S@](C)(=O)c1c(F)cccc1N1CCN(C(=O)c2c(C)cc(C)c(CC3CCN(c4ccccc4C#N)CC3)c2C)[C@@H](C)C1.[H]N=[S@](C)(=O)c1c(F)cccc1N1CCN(C(=O)c2c(C)cc(C)c(CC3CCN(c4ccccc4[N+]#[C-])CC3)c2C)[C@@H](C)C1.
What is the InChIKey of 2-[(3S)-4-[3-[[1-(2-cyano-4-methylphenyl)piperidin-4-yl]methyl]-2,4,6-trimethylbenzoyl]-3-methylpiperazin-1-yl]pyridine-3-sulfonamide;2-[(3S)-4-[3-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-2,4,6-trimethylbenzoyl]-3-methylpiperazin-1-yl]pyridine-3-sulfonamide;2-[4-[[3-[(2S)-4-[3-fluoro-2-(methylsulfonimidoyl)phenyl]-2-methylpiperazine-1-carbonyl]-2,4,6-trimethylphenyl]methyl]piperidin-1-yl]benzonitrile;2-[4-[[3-[(2S)-4-[3-fluoro-2-(methylsulfonimidoyl)phenyl]-2-methylpiperazine-1-carbonyl]-2,4,6-trimethylphenyl]methyl]piperidin-1-yl]benzonitrile;[(2S)-4-[3-fluoro-2-(methylsulfonimidoyl)phenyl]-2-methylpiperazin-1-yl]-[3-[[1-(2-isocyano-4-methylphenyl)piperidin-4-yl]methyl]-2,4,6-trimethylphenyl]methanone;[(2S)-4-[3-fluoro-2-(methylsulfonimidoyl)phenyl]-2-methylpiperazin-1-yl]-[3-[[1-(2-isocyanophenyl)piperidin-4-yl]methyl]-2,4,6-trimethylphenyl]methanone?
The InChIKey is MZYIKTAZYHIEBV-UEIBJSMDSA-N. The full InChI is InChI=1S/C36H44FN5O2S.3C35H42FN5O2S.C34H42N6O3S.C33H40N6O3S/c1-23-11-12-32(31(19-23)39-6)40-15-13-28(14-16-40)21-29-24(2)20-25(3)34(27(29)5)36(43)42-18-17-41(22-26(42)4)33-10-8-9-30(37)35(33)45(7,38)44;1-23-20-24(2)33(26(4)28(23)21-27-14-16-39(17-15-27)31-12-8-7-11-30(31)38-5)35(42)41-19-18-40(22-25(41)3)32-13-9-10-29(36)34(32)44(6,37)43;2*1-23-19-24(2)33(26(4)29(23)20-27-13-15-39(16-14-27)31-11-7-6-9-28(31)21-37)35(42)41-18-17-40(22-25(41)3)32-12-8-10-30(36)34(32)44(5,38)43;1-22-8-9-30(28(17-22)20-35)38-13-10-27(11-14-38)19-29-23(2)18-24(3)32(26(29)5)34(41)40-16-15-39(21-25(40)4)33-31(44(36,42)43)7-6-12-37-33;1-22-18-23(2)31(25(4)28(22)19-26-11-14-37(15-12-26)29-9-6-5-8-27(29)20-34)33(40)39-17-16-38(21-24(39)3)32-30(43(35,41)42)10-7-13-36-32/h8-12,19-20,26,28,38H,13-18,21-22H2,1-5,7H3;7-13,20,25,27,37H,14-19,21-22H2,1-4,6H3;2*6-12,19,25,27,38H,13-18,20,22H2,1-5H3;6-9,12,17-18,25,27H,10-11,13-16,19,21H2,1-5H3,(H2,36,42,43);5-10,13,18,24,26H,11-12,14-17,19,21H2,1-4H3,(H2,35,41,42)/t26-,45-;2*25-,44+;25-,44-;25-;24-/m000000/s1.
What are the key properties of 2-[(3S)-4-[3-[[1-(2-cyano-4-methylphenyl)piperidin-4-yl]methyl]-2,4,6-trimethylbenzoyl]-3-methylpiperazin-1-yl]pyridine-3-sulfonamide;2-[(3S)-4-[3-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-2,4,6-trimethylbenzoyl]-3-methylpiperazin-1-yl]pyridine-3-sulfonamide;2-[4-[[3-[(2S)-4-[3-fluoro-2-(methylsulfonimidoyl)phenyl]-2-methylpiperazine-1-carbonyl]-2,4,6-trimethylphenyl]methyl]piperidin-1-yl]benzonitrile;2-[4-[[3-[(2S)-4-[3-fluoro-2-(methylsulfonimidoyl)phenyl]-2-methylpiperazine-1-carbonyl]-2,4,6-trimethylphenyl]methyl]piperidin-1-yl]benzonitrile;[(2S)-4-[3-fluoro-2-(methylsulfonimidoyl)phenyl]-2-methylpiperazin-1-yl]-[3-[[1-(2-isocyano-4-methylphenyl)piperidin-4-yl]methyl]-2,4,6-trimethylphenyl]methanone;[(2S)-4-[3-fluoro-2-(methylsulfonimidoyl)phenyl]-2-methylpiperazin-1-yl]-[3-[[1-(2-isocyanophenyl)piperidin-4-yl]methyl]-2,4,6-trimethylphenyl]methanone?
2-[(3S)-4-[3-[[1-(2-cyano-4-methylphenyl)piperidin-4-yl]methyl]-2,4,6-trimethylbenzoyl]-3-methylpiperazin-1-yl]pyridine-3-sulfonamide;2-[(3S)-4-[3-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-2,4,6-trimethylbenzoyl]-3-methylpiperazin-1-yl]pyridine-3-sulfonamide;2-[4-[[3-[(2S)-4-[3-fluoro-2-(methylsulfonimidoyl)phenyl]-2-methylpiperazine-1-carbonyl]-2,4,6-trimethylphenyl]methyl]piperidin-1-yl]benzonitrile;2-[4-[[3-[(2S)-4-[3-fluoro-2-(methylsulfonimidoyl)phenyl]-2-methylpiperazine-1-carbonyl]-2,4,6-trimethylphenyl]methyl]piperidin-1-yl]benzonitrile;[(2S)-4-[3-fluoro-2-(methylsulfonimidoyl)phenyl]-2-methylpiperazin-1-yl]-[3-[[1-(2-isocyano-4-methylphenyl)piperidin-4-yl]methyl]-2,4,6-trimethylphenyl]methanone;[(2S)-4-[3-fluoro-2-(methylsulfonimidoyl)phenyl]-2-methylpiperazin-1-yl]-[3-[[1-(2-isocyanophenyl)piperidin-4-yl]methyl]-2,4,6-trimethylphenyl]methanone has a molecular weight of 3692.91 g/mol, XLogP of 36.52, 36 rotatable bonds, 6 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-4-[3-[[1-(2-cyano-4-methylphenyl)piperidin-4-yl]methyl]-2,4,6-trimethylbenzoyl]-3-methylpiperazin-1-yl]pyridine-3-sulfonamide;2-[(3S)-4-[3-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-2,4,6-trimethylbenzoyl]-3-methylpiperazin-1-yl]pyridine-3-sulfonamide;2-[4-[[3-[(2S)-4-[3-fluoro-2-(methylsulfonimidoyl)phenyl]-2-methylpiperazine-1-carbonyl]-2,4,6-trimethylphenyl]methyl]piperidin-1-yl]benzonitrile;2-[4-[[3-[(2S)-4-[3-fluoro-2-(methylsulfonimidoyl)phenyl]-2-methylpiperazine-1-carbonyl]-2,4,6-trimethylphenyl]methyl]piperidin-1-yl]benzonitrile;[(2S)-4-[3-fluoro-2-(methylsulfonimidoyl)phenyl]-2-methylpiperazin-1-yl]-[3-[[1-(2-isocyano-4-methylphenyl)piperidin-4-yl]methyl]-2,4,6-trimethylphenyl]methanone;[(2S)-4-[3-fluoro-2-(methylsulfonimidoyl)phenyl]-2-methylpiperazin-1-yl]-[3-[[1-(2-isocyanophenyl)piperidin-4-yl]methyl]-2,4,6-trimethylphenyl]methanone is sourced from PubChem (CID 159720293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).