3-[4-[3-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2,4-dimethylbenzoyl]piperazin-1-yl]pyridine-2-sulfonamide;2-[(2R)-4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-2,4-dimethylbenzoyl]-2-methylpiperazin-1-yl]-N-methylpyridine-3-carboxamide;2-[(2R)-4-[5-[[1-(2-ethynylphenyl)piperidin-4-yl]amino]-2,4-dimethylbenzoyl]-2-methylpiperazin-1-yl]pyridine-3-sulfonamide

C96H113N19O8S2 — CID 158248533

IUPAC3-[4-[3-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2,4-dimethylbenzoyl]piperazin-1-yl]pyridine-2-sulfonamide;2-[(2R)-4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-2,4-dimethylbenzoyl]-2-methylpiperazin-1-yl]-N-methylpyridine-3-carboxamide;2-[(2R)-4-[5-[[1-(2-ethynylphenyl)piperidin-4-yl]amino]-2,4-dimethylbenzoyl]-2-methylpiperazin-1-yl]pyridine-3-sulfonamide
SMILESC#Cc1ccccc1N1CCC(Nc2cc(C(=O)N3CCN(c4ncccc4S(N)(=O)=O)[C@H](C)C3)c(C)cc2C)CC1.CNC(=O)c1cccnc1N1CCN(C(=O)c2cc(CC3CCN(c4ccccc4C#N)CC3)c(C)cc2C)C[C@H]1C.Cc1ccc(C(=O)N2CCN(c3cccnc3S(N)(=O)=O)CC2)c(C)c1NC1CCN(c2ccccc2C#N)CC1
InChIInChI=1S/C34H40N6O2.C32H38N6O3S.C30H35N7O3S/c1-23-18-24(2)30(20-28(23)19-26-11-14-38(15-12-26)31-10-6-5-8-27(31)21-35)34(42)39-16-17-40(25(3)22-39)32-29(33(41)36-4)9-7-13-37-32;1-5-25-9-6-7-10-29(25)36-15-12-26(13-16-36)35-28-20-27(22(2)19-23(28)3)32(39)37-17-18-38(24(4)21-37)31-30(42(33,40)41)11-8-14-34-31;1-21-9-10-25(30(38)37-18-16-36(17-19-37)27-8-5-13-33-29(27)41(32,39)40)22(2)28(21)34-24-11-14-35(15-12-24)26-7-4-3-6-23(26)20-31/h5-10,13,18,20,25-26H,11-12,14-17,19,22H2,1-4H3,(H,36,41);1,6-11,14,19-20,24,26,35H,12-13,15-18,21H2,2-4H3,(H2,33,40,41);3-10,13,24,34H,11-12,14-19H2,1-2H3,(H2,32,39,40)/t25-;24-;/m11./s1
InChIKeyGGKSVCCFNSEJLI-WKFRHIITSA-N
MW1725.22 g/mol
LogP11.76
Rot. Bonds18

About 3-[4-[3-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2,4-dimethylbenzoyl]piperazin-1-yl]pyridine-2-sulfonamide;2-[(2R)-4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-2,4-dimethylbenzoyl]-2-methylpiperazin-1-yl]-N-methylpyridine-3-carboxamide;2-[(2R)-4-[5-[[1-(2-ethynylphenyl)piperidin-4-yl]amino]-2,4-dimethylbenzoyl]-2-methylpiperazin-1-yl]pyridine-3-sulfonamide

3-[4-[3-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2,4-dimethylbenzoyl]piperazin-1-yl]pyridine-2-sulfonamide;2-[(2R)-4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-2,4-dimethylbenzoyl]-2-methylpiperazin-1-yl]-N-methylpyridine-3-carboxamide;2-[(2R)-4-[5-[[1-(2-ethynylphenyl)piperidin-4-yl]amino]-2,4-dimethylbenzoyl]-2-methylpiperazin-1-yl]pyridine-3-sulfonamide (PubChem CID 158248533) has the molecular formula C96H113N19O8S2 and a molecular weight of 1725.22 g/mol. Its IUPAC name is 3-[4-[3-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2,4-dimethylbenzoyl]piperazin-1-yl]pyridine-2-sulfonamide;2-[(2R)-4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-2,4-dimethylbenzoyl]-2-methylpiperazin-1-yl]-N-methylpyridine-3-carboxamide;2-[(2R)-4-[5-[[1-(2-ethynylphenyl)piperidin-4-yl]amino]-2,4-dimethylbenzoyl]-2-methylpiperazin-1-yl]pyridine-3-sulfonamide.

Molecular Properties

Compound Name3-[4-[3-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2,4-dimethylbenzoyl]piperazin-1-yl]pyridine-2-sulfonamide;2-[(2R)-4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-2,4-dimethylbenzoyl]-2-methylpiperazin-1-yl]-N-methylpyridine-3-carboxamide;2-[(2R)-4-[5-[[1-(2-ethynylphenyl)piperidin-4-yl]amino]-2,4-dimethylbenzoyl]-2-methylpiperazin-1-yl]pyridine-3-sulfonamide
PubChem CID158248533
Molecular FormulaC96H113N19O8S2
Molecular Weight1725.22 g/mol
Exact Mass1723.85
IUPAC Name3-[4-[3-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2,4-dimethylbenzoyl]piperazin-1-yl]pyridine-2-sulfonamide;2-[(2R)-4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-2,4-dimethylbenzoyl]-2-methylpiperazin-1-yl]-N-methylpyridine-3-carboxamide;2-[(2R)-4-[5-[[1-(2-ethynylphenyl)piperidin-4-yl]amino]-2,4-dimethylbenzoyl]-2-methylpiperazin-1-yl]pyridine-3-sulfonamide
SMILESC#Cc1ccccc1N1CCC(Nc2cc(C(=O)N3CCN(c4ncccc4S(N)(=O)=O)[C@H](C)C3)c(C)cc2C)CC1.CNC(=O)c1cccnc1N1CCN(C(=O)c2cc(CC3CCN(c4ccccc4C#N)CC3)c(C)cc2C)C[C@H]1C.Cc1ccc(C(=O)N2CCN(c3cccnc3S(N)(=O)=O)CC2)c(C)c1NC1CCN(c2ccccc2C#N)CC1
InChIInChI=1S/C34H40N6O2.C32H38N6O3S.C30H35N7O3S/c1-23-18-24(2)30(20-28(23)19-26-11-14-38(15-12-26)31-10-6-5-8-27(31)21-35)34(42)39-16-17-40(25(3)22-39)32-29(33(41)36-4)9-7-13-37-32;1-5-25-9-6-7-10-29(25)36-15-12-26(13-16-36)35-28-20-27(22(2)19-23(28)3)32(39)37-17-18-38(24(4)21-37)31-30(42(33,40)41)11-8-14-34-31;1-21-9-10-25(30(38)37-18-16-36(17-19-37)27-8-5-13-33-29(27)41(32,39)40)22(2)28(21)34-24-11-14-35(15-12-24)26-7-4-3-6-23(26)20-31/h5-10,13,18,20,25-26H,11-12,14-17,19,22H2,1-4H3,(H,36,41);1,6-11,14,19-20,24,26,35H,12-13,15-18,21H2,2-4H3,(H2,33,40,41);3-10,13,24,34H,11-12,14-19H2,1-2H3,(H2,32,39,40)/t25-;24-;/m11./s1
InChIKeyGGKSVCCFNSEJLI-WKFRHIITSA-N
XLogP11.76
TPSA340.10 Ų
H-Bond Donors5
H-Bond Acceptors21
Rotatable Bonds18
Heavy Atoms125
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001725.22
LogP ≤ 511.76
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 3-[4-[3-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2,4-dimethylbenzoyl]piperazin-1-yl]pyridine-2-sulfonamide;2-[(2R)-4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-2,4-dimethylbenzoyl]-2-methylpiperazin-1-yl]-N-methylpyridine-3-carboxamide;2-[(2R)-4-[5-[[1-(2-ethynylphenyl)piperidin-4-yl]amino]-2,4-dimethylbenzoyl]-2-methylpiperazin-1-yl]pyridine-3-sulfonamide with MolForge

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Related Compounds

2-[(3S)-4-[3-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]amino]-2,4,6-trimethylbenzoyl]-3-methylpiperazin-1-yl]pyridine-3-sulfonamide
CID 134493366
4-[4-cyano-3-[4-[3-[(2S)-4-[3-fluoro-2-(methylsulfonimidoyl)phenyl]-2-methylpiperazine-1-carbonyl]-2,4,6-trimethylanilino]piperidin-1-yl]phenyl]-2-[(3S)-4-[3-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]amino]-2,4,6-trimethylbenzoyl]-3-methylpiperazin-1-yl]pyridine-3-sulfonamide
CID 134493394
2-[(3S)-4-[3-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]amino]-2,4,5-trimethylbenzoyl]-3-methylpiperazin-1-yl]pyridine-3-sulfonamide
CID 134500381
2-[4-[3-[[1-(2-Cyano-4-fluorophenyl)piperidin-4-yl]amino]-2,4,5-trimethylbenzoyl]-3-methylpiperazin-1-yl]pyridine-3-sulfonamide
CID 134500382
2-[4-[3-[[1-(2-Cyano-4-fluorophenyl)piperidin-4-yl]amino]-2,4,6-trimethylbenzoyl]piperazin-1-yl]pyridine-3-sulfonamide
CID 134507521
2-[4-[3-[[1-(2-Cyano-4-fluorophenyl)piperidin-4-yl]amino]-2,4,6-trimethylbenzoyl]piperazin-1-yl]pyridine-3-sulfinamide
CID 134507810
4-[4-cyano-3-[4-[3-[(2S)-4-[3-fluoro-2-(methylsulfonimidoyl)phenyl]-2-methylpiperazine-1-carbonyl]-2,4,6-trimethylanilino]piperidin-1-yl]phenyl]-2-[(3S)-4-[3-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]amino]-2,4,6-trimethylbenzoyl]-3-methylpiperazin-1-yl]pyridine-3-sulfonamide
CID 142349653
2-[4-[3-[[(3S,4S)-1-(2-cyanophenyl)-3-methylpiperidin-4-yl]amino]-2,4,6-trimethylbenzoyl]piperazin-1-yl]pyridine-3-sulfonamide
CID 134493150
mTORC1 inhibitor I
CID 134493279
2-[(2R)-4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2,4-dimethylbenzoyl]-2-methylpiperazin-1-yl]pyridine-3-sulfonamide
CID 134493293
2-[4-[3-[[(3R,4R)-1-(2-cyanophenyl)-3-methylpiperidin-4-yl]amino]-2,4,6-trimethylbenzoyl]piperazin-1-yl]pyridine-3-sulfonamide
CID 134493310
2-[(3S)-4-[3-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2,4,6-trimethylbenzoyl]-3-methylpiperazin-1-yl]pyridine-3-sulfonamide
CID 134493311

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2,4-dimethylbenzoyl]piperazin-1-yl]pyridine-2-sulfonamide;2-[(2R)-4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-2,4-dimethylbenzoyl]-2-methylpiperazin-1-yl]-N-methylpyridine-3-carboxamide;2-[(2R)-4-[5-[[1-(2-ethynylphenyl)piperidin-4-yl]amino]-2,4-dimethylbenzoyl]-2-methylpiperazin-1-yl]pyridine-3-sulfonamide?
The IUPAC name of 3-[4-[3-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2,4-dimethylbenzoyl]piperazin-1-yl]pyridine-2-sulfonamide;2-[(2R)-4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-2,4-dimethylbenzoyl]-2-methylpiperazin-1-yl]-N-methylpyridine-3-carboxamide;2-[(2R)-4-[5-[[1-(2-ethynylphenyl)piperidin-4-yl]amino]-2,4-dimethylbenzoyl]-2-methylpiperazin-1-yl]pyridine-3-sulfonamide (CID 158248533) is 3-[4-[3-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2,4-dimethylbenzoyl]piperazin-1-yl]pyridine-2-sulfonamide;2-[(2R)-4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-2,4-dimethylbenzoyl]-2-methylpiperazin-1-yl]-N-methylpyridine-3-carboxamide;2-[(2R)-4-[5-[[1-(2-ethynylphenyl)piperidin-4-yl]amino]-2,4-dimethylbenzoyl]-2-methylpiperazin-1-yl]pyridine-3-sulfonamide.
What is the SMILES notation for 3-[4-[3-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2,4-dimethylbenzoyl]piperazin-1-yl]pyridine-2-sulfonamide;2-[(2R)-4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-2,4-dimethylbenzoyl]-2-methylpiperazin-1-yl]-N-methylpyridine-3-carboxamide;2-[(2R)-4-[5-[[1-(2-ethynylphenyl)piperidin-4-yl]amino]-2,4-dimethylbenzoyl]-2-methylpiperazin-1-yl]pyridine-3-sulfonamide?
The canonical SMILES for 3-[4-[3-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2,4-dimethylbenzoyl]piperazin-1-yl]pyridine-2-sulfonamide;2-[(2R)-4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-2,4-dimethylbenzoyl]-2-methylpiperazin-1-yl]-N-methylpyridine-3-carboxamide;2-[(2R)-4-[5-[[1-(2-ethynylphenyl)piperidin-4-yl]amino]-2,4-dimethylbenzoyl]-2-methylpiperazin-1-yl]pyridine-3-sulfonamide is C#Cc1ccccc1N1CCC(Nc2cc(C(=O)N3CCN(c4ncccc4S(N)(=O)=O)[C@H](C)C3)c(C)cc2C)CC1.CNC(=O)c1cccnc1N1CCN(C(=O)c2cc(CC3CCN(c4ccccc4C#N)CC3)c(C)cc2C)C[C@H]1C.Cc1ccc(C(=O)N2CCN(c3cccnc3S(N)(=O)=O)CC2)c(C)c1NC1CCN(c2ccccc2C#N)CC1.
What is the InChIKey of 3-[4-[3-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2,4-dimethylbenzoyl]piperazin-1-yl]pyridine-2-sulfonamide;2-[(2R)-4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-2,4-dimethylbenzoyl]-2-methylpiperazin-1-yl]-N-methylpyridine-3-carboxamide;2-[(2R)-4-[5-[[1-(2-ethynylphenyl)piperidin-4-yl]amino]-2,4-dimethylbenzoyl]-2-methylpiperazin-1-yl]pyridine-3-sulfonamide?
The InChIKey is GGKSVCCFNSEJLI-WKFRHIITSA-N. The full InChI is InChI=1S/C34H40N6O2.C32H38N6O3S.C30H35N7O3S/c1-23-18-24(2)30(20-28(23)19-26-11-14-38(15-12-26)31-10-6-5-8-27(31)21-35)34(42)39-16-17-40(25(3)22-39)32-29(33(41)36-4)9-7-13-37-32;1-5-25-9-6-7-10-29(25)36-15-12-26(13-16-36)35-28-20-27(22(2)19-23(28)3)32(39)37-17-18-38(24(4)21-37)31-30(42(33,40)41)11-8-14-34-31;1-21-9-10-25(30(38)37-18-16-36(17-19-37)27-8-5-13-33-29(27)41(32,39)40)22(2)28(21)34-24-11-14-35(15-12-24)26-7-4-3-6-23(26)20-31/h5-10,13,18,20,25-26H,11-12,14-17,19,22H2,1-4H3,(H,36,41);1,6-11,14,19-20,24,26,35H,12-13,15-18,21H2,2-4H3,(H2,33,40,41);3-10,13,24,34H,11-12,14-19H2,1-2H3,(H2,32,39,40)/t25-;24-;/m11./s1.
What are the key properties of 3-[4-[3-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2,4-dimethylbenzoyl]piperazin-1-yl]pyridine-2-sulfonamide;2-[(2R)-4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-2,4-dimethylbenzoyl]-2-methylpiperazin-1-yl]-N-methylpyridine-3-carboxamide;2-[(2R)-4-[5-[[1-(2-ethynylphenyl)piperidin-4-yl]amino]-2,4-dimethylbenzoyl]-2-methylpiperazin-1-yl]pyridine-3-sulfonamide?
3-[4-[3-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2,4-dimethylbenzoyl]piperazin-1-yl]pyridine-2-sulfonamide;2-[(2R)-4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-2,4-dimethylbenzoyl]-2-methylpiperazin-1-yl]-N-methylpyridine-3-carboxamide;2-[(2R)-4-[5-[[1-(2-ethynylphenyl)piperidin-4-yl]amino]-2,4-dimethylbenzoyl]-2-methylpiperazin-1-yl]pyridine-3-sulfonamide has a molecular weight of 1725.22 g/mol, XLogP of 11.76, 18 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2,4-dimethylbenzoyl]piperazin-1-yl]pyridine-2-sulfonamide;2-[(2R)-4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-2,4-dimethylbenzoyl]-2-methylpiperazin-1-yl]-N-methylpyridine-3-carboxamide;2-[(2R)-4-[5-[[1-(2-ethynylphenyl)piperidin-4-yl]amino]-2,4-dimethylbenzoyl]-2-methylpiperazin-1-yl]pyridine-3-sulfonamide is sourced from PubChem (CID 158248533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).