tert-butyl N-[[2-fluoro-6-[(3S)-4-[3-[[1-(4-fluoro-2-isocyanophenyl)piperidin-4-yl]methyl]-2,4,6-trimethylbenzoyl]-3-methylpiperazin-1-yl]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate;tert-butyl N-[[2-fluoro-6-[(3S)-3-methylpiperazin-1-yl]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate;3-[[1-(4-fluoro-2-isocyanophenyl)piperidin-4-yl]methyl]-2,4,6-trimethylbenzoic acid;[(2S)-4-[3-fluoro-2-(methylsulfonimidoyl)phenyl]-2-methylpiperazin-1-yl]-[3-[[1-(2-isocyanophenyl)piperidin-4-yl]methyl]-2,4,6-trimethylphenyl]methanone

C115H142F5N15O11S3 — CID 158541684

About tert-butyl N-[[2-fluoro-6-[(3S)-4-[3-[[1-(4-fluoro-2-isocyanophenyl)piperidin-4-yl]methyl]-2,4,6-trimethylbenzoyl]-3-methylpiperazin-1-yl]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate;tert-butyl N-[[2-fluoro-6-[(3S)-3-methylpiperazin-1-yl]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate;3-[[1-(4-fluoro-2-isocyanophenyl)piperidin-4-yl]methyl]-2,4,6-trimethylbenzoic acid;[(2S)-4-[3-fluoro-2-(methylsulfonimidoyl)phenyl]-2-methylpiperazin-1-yl]-[3-[[1-(2-isocyanophenyl)piperidin-4-yl]methyl]-2,4,6-trimethylphenyl]methanone

tert-butyl N-[[2-fluoro-6-[(3S)-4-[3-[[1-(4-fluoro-2-isocyanophenyl)piperidin-4-yl]methyl]-2,4,6-trimethylbenzoyl]-3-methylpiperazin-1-yl]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate;tert-butyl N-[[2-fluoro-6-[(3S)-3-methylpiperazin-1-yl]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate;3-[[1-(4-fluoro-2-isocyanophenyl)piperidin-4-yl]methyl]-2,4,6-trimethylbenzoic acid;[(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 158541684) has the molecular formula C115H142F5N15O11S3 and a molecular weight of 2101.69 g/mol. Its IUPAC name is tert-butyl N-[[2-fluoro-6-[(3S)-4-[3-[[1-(4-fluoro-2-isocyanophenyl)piperidin-4-yl]methyl]-2,4,6-trimethylbenzoyl]-3-methylpiperazin-1-yl]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate;tert-butyl N-[[2-fluoro-6-[(3S)-3-methylpiperazin-1-yl]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate;3-[[1-(4-fluoro-2-isocyanophenyl)piperidin-4-yl]methyl]-2,4,6-trimethylbenzoic acid;[(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 Name: tert-butyl N-[[2-fluoro-6-[(3S)-4-[3-[[1-(4-fluoro-2-isocyanophenyl)piperidin-4-yl]methyl]-2,4,6-trimethylbenzoyl]-3-methylpiperazin-1-yl]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate;tert-butyl N-[[2-fluoro-6-[(3S)-3-methylpiperazin-1-yl]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate;3-[[1-(4-fluoro-2-isocyanophenyl)piperidin-4-yl]methyl]-2,4,6-trimethylbenzoic acid;[(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: 158541684
• Molecular Formula: C115H142F5N15O11S3
• Molecular Weight: 2101.69 g/mol
• Exact Mass: 2100.01
• IUPAC Name: tert-butyl N-[[2-fluoro-6-[(3S)-4-[3-[[1-(4-fluoro-2-isocyanophenyl)piperidin-4-yl]methyl]-2,4,6-trimethylbenzoyl]-3-methylpiperazin-1-yl]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate;tert-butyl N-[[2-fluoro-6-[(3S)-3-methylpiperazin-1-yl]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate;3-[[1-(4-fluoro-2-isocyanophenyl)piperidin-4-yl]methyl]-2,4,6-trimethylbenzoic acid;[(2S)-4-[3-fluoro-2-(methylsulfonimidoyl)phenyl]-2-methylpiperazin-1-yl]-[3-[[1-(2-isocyanophenyl)piperidin-4-yl]methyl]-2,4,6-trimethylphenyl]methanone
• SMILES: C[C@H]1CN(c2cccc(F)c2[S@@](C)(=O)=NC(=O)OC(C)(C)C)CCN1.[C-]#[N+]c1cc(F)ccc1N1CCC(Cc2c(C)cc(C)c(C(=O)N3CCN(c4cccc(F)c4[S@@](C)(=O)=NC(=O)OC(C)(C)C)C[C@@H]3C)c2C)CC1.[C-]#[N+]c1cc(F)ccc1N1CCC(Cc2c(C)cc(C)c(C(=O)O)c2C)CC1.[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
• InChI: InChI=1S/C40H49F2N5O4S.C35H42FN5O2S.C23H25FN2O2.C17H26FN3O3S/c1-25-21-26(2)36(28(4)31(25)22-29-15-17-45(18-16-29)34-14-13-30(41)23-33(34)43-8)38(48)47-20-19-46(24-27(47)3)35-12-10-11-32(42)37(35)52(9,50)44-39(49)51-40(5,6)7;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;1-14-11-15(2)22(23(27)28)16(3)19(14)12-17-7-9-26(10-8-17)21-6-5-18(24)13-20(21)25-4;1-12-11-21(10-9-19-12)14-8-6-7-13(18)15(14)25(5,23)20-16(22)24-17(2,3)4/h10-14,21,23,27,29H,15-20,22,24H2,1-7,9H3;7-13,20,25,27,37H,14-19,21-22H2,1-4,6H3;5-6,11,13,17H,7-10,12H2,1-3H3,(H,27,28);6-8,12,19H,9-11H2,1-5H3/t27-,52+;25-,44+;;12-,25+/m00.0/s1
• InChIKey: HOPFVMCDEGRRKG-OULUMLACSA-N
• XLogP: 24.26
• TPSA: 274.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 18
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2101.69
LogP ≤ 5	24.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[2-fluoro-6-[(3S)-4-[3-[[1-(4-fluoro-2-isocyanophenyl)piperidin-4-yl]methyl]-2,4,6-trimethylbenzoyl]-3-methylpiperazin-1-yl]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate;tert-butyl N-[[2-fluoro-6-[(3S)-3-methylpiperazin-1-yl]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate;3-[[1-(4-fluoro-2-isocyanophenyl)piperidin-4-yl]methyl]-2,4,6-trimethylbenzoic acid;[(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 tert-butyl N-[[2-fluoro-6-[(3S)-4-[3-[[1-(4-fluoro-2-isocyanophenyl)piperidin-4-yl]methyl]-2,4,6-trimethylbenzoyl]-3-methylpiperazin-1-yl]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate;tert-butyl N-[[2-fluoro-6-[(3S)-3-methylpiperazin-1-yl]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate;3-[[1-(4-fluoro-2-isocyanophenyl)piperidin-4-yl]methyl]-2,4,6-trimethylbenzoic acid;[(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 158541684) is tert-butyl N-[[2-fluoro-6-[(3S)-4-[3-[[1-(4-fluoro-2-isocyanophenyl)piperidin-4-yl]methyl]-2,4,6-trimethylbenzoyl]-3-methylpiperazin-1-yl]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate;tert-butyl N-[[2-fluoro-6-[(3S)-3-methylpiperazin-1-yl]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate;3-[[1-(4-fluoro-2-isocyanophenyl)piperidin-4-yl]methyl]-2,4,6-trimethylbenzoic acid;[(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 tert-butyl N-[[2-fluoro-6-[(3S)-4-[3-[[1-(4-fluoro-2-isocyanophenyl)piperidin-4-yl]methyl]-2,4,6-trimethylbenzoyl]-3-methylpiperazin-1-yl]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate;tert-butyl N-[[2-fluoro-6-[(3S)-3-methylpiperazin-1-yl]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate;3-[[1-(4-fluoro-2-isocyanophenyl)piperidin-4-yl]methyl]-2,4,6-trimethylbenzoic acid;[(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 tert-butyl N-[[2-fluoro-6-[(3S)-4-[3-[[1-(4-fluoro-2-isocyanophenyl)piperidin-4-yl]methyl]-2,4,6-trimethylbenzoyl]-3-methylpiperazin-1-yl]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate;tert-butyl N-[[2-fluoro-6-[(3S)-3-methylpiperazin-1-yl]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate;3-[[1-(4-fluoro-2-isocyanophenyl)piperidin-4-yl]methyl]-2,4,6-trimethylbenzoic acid;[(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 C[C@H]1CN(c2cccc(F)c2[S@@](C)(=O)=NC(=O)OC(C)(C)C)CCN1.[C-]#[N+]c1cc(F)ccc1N1CCC(Cc2c(C)cc(C)c(C(=O)N3CCN(c4cccc(F)c4[S@@](C)(=O)=NC(=O)OC(C)(C)C)C[C@@H]3C)c2C)CC1.[C-]#[N+]c1cc(F)ccc1N1CCC(Cc2c(C)cc(C)c(C(=O)O)c2C)CC1.[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 tert-butyl N-[[2-fluoro-6-[(3S)-4-[3-[[1-(4-fluoro-2-isocyanophenyl)piperidin-4-yl]methyl]-2,4,6-trimethylbenzoyl]-3-methylpiperazin-1-yl]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate;tert-butyl N-[[2-fluoro-6-[(3S)-3-methylpiperazin-1-yl]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate;3-[[1-(4-fluoro-2-isocyanophenyl)piperidin-4-yl]methyl]-2,4,6-trimethylbenzoic acid;[(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 HOPFVMCDEGRRKG-OULUMLACSA-N. The full InChI is InChI=1S/C40H49F2N5O4S.C35H42FN5O2S.C23H25FN2O2.C17H26FN3O3S/c1-25-21-26(2)36(28(4)31(25)22-29-15-17-45(18-16-29)34-14-13-30(41)23-33(34)43-8)38(48)47-20-19-46(24-27(47)3)35-12-10-11-32(42)37(35)52(9,50)44-39(49)51-40(5,6)7;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;1-14-11-15(2)22(23(27)28)16(3)19(14)12-17-7-9-26(10-8-17)21-6-5-18(24)13-20(21)25-4;1-12-11-21(10-9-19-12)14-8-6-7-13(18)15(14)25(5,23)20-16(22)24-17(2,3)4/h10-14,21,23,27,29H,15-20,22,24H2,1-7,9H3;7-13,20,25,27,37H,14-19,21-22H2,1-4,6H3;5-6,11,13,17H,7-10,12H2,1-3H3,(H,27,28);6-8,12,19H,9-11H2,1-5H3/t27-,52+;25-,44+;;12-,25+/m00.0/s1.

What are the key properties of tert-butyl N-[[2-fluoro-6-[(3S)-4-[3-[[1-(4-fluoro-2-isocyanophenyl)piperidin-4-yl]methyl]-2,4,6-trimethylbenzoyl]-3-methylpiperazin-1-yl]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate;tert-butyl N-[[2-fluoro-6-[(3S)-3-methylpiperazin-1-yl]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate;3-[[1-(4-fluoro-2-isocyanophenyl)piperidin-4-yl]methyl]-2,4,6-trimethylbenzoic acid;[(2S)-4-[3-fluoro-2-(methylsulfonimidoyl)phenyl]-2-methylpiperazin-1-yl]-[3-[[1-(2-isocyanophenyl)piperidin-4-yl]methyl]-2,4,6-trimethylphenyl]methanone?

tert-butyl N-[[2-fluoro-6-[(3S)-4-[3-[[1-(4-fluoro-2-isocyanophenyl)piperidin-4-yl]methyl]-2,4,6-trimethylbenzoyl]-3-methylpiperazin-1-yl]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate;tert-butyl N-[[2-fluoro-6-[(3S)-3-methylpiperazin-1-yl]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate;3-[[1-(4-fluoro-2-isocyanophenyl)piperidin-4-yl]methyl]-2,4,6-trimethylbenzoic acid;[(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 2101.69 g/mol, XLogP of 24.26, 18 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[2-fluoro-6-[(3S)-4-[3-[[1-(4-fluoro-2-isocyanophenyl)piperidin-4-yl]methyl]-2,4,6-trimethylbenzoyl]-3-methylpiperazin-1-yl]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate;tert-butyl N-[[2-fluoro-6-[(3S)-3-methylpiperazin-1-yl]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate;3-[[1-(4-fluoro-2-isocyanophenyl)piperidin-4-yl]methyl]-2,4,6-trimethylbenzoic acid;[(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 158541684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).