2-[N-[1-(2-cyanophenyl)piperidin-4-yl]-2,4-dimethyl-5-[4-(2-sulfamoylphenyl)piperazine-1-carbonyl]anilino]acetamide;2-[(3S)-4-[6-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-3,5-dimethylpyridine-2-carbonyl]-3-methylpiperazin-1-yl]benzenesulfonamide;2-[4-[6-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-3,5-dimethylpyridine-2-carbonyl]piperazin-1-yl]pyridine-3-sulfonamide

C95H112N20O10S3 — CID 159177301

IUPAC2-[N-[1-(2-cyanophenyl)piperidin-4-yl]-2,4-dimethyl-5-[4-(2-sulfamoylphenyl)piperazine-1-carbonyl]anilino]acetamide;2-[(3S)-4-[6-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-3,5-dimethylpyridine-2-carbonyl]-3-methylpiperazin-1-yl]benzenesulfonamide;2-[4-[6-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-3,5-dimethylpyridine-2-carbonyl]piperazin-1-yl]pyridine-3-sulfonamide
SMILESCc1cc(C)c(C(=O)N2CCN(c3ccccc3S(N)(=O)=O)C[C@@H]2C)nc1CC1CCN(c2ccccc2C#N)CC1.Cc1cc(C)c(C(=O)N2CCN(c3ncccc3S(N)(=O)=O)CC2)nc1CC1CCN(c2ccccc2C#N)CC1.Cc1cc(C)c(N(CC(N)=O)C2CCN(c3ccccc3C#N)CC2)cc1C(=O)N1CCN(c2ccccc2S(N)(=O)=O)CC1
InChIInChI=1S/C33H39N7O4S.C32H38N6O3S.C30H35N7O3S/c1-23-19-24(2)30(40(22-32(35)41)26-11-13-37(14-12-26)28-8-4-3-7-25(28)21-34)20-27(23)33(42)39-17-15-38(16-18-39)29-9-5-6-10-31(29)45(36,43)44;1-22-18-23(2)31(35-27(22)19-25-12-14-36(15-13-25)28-9-5-4-8-26(28)20-33)32(39)38-17-16-37(21-24(38)3)29-10-6-7-11-30(29)42(34,40)41;1-21-18-22(2)28(30(38)37-16-14-36(15-17-37)29-27(41(32,39)40)8-5-11-33-29)34-25(21)19-23-9-12-35(13-10-23)26-7-4-3-6-24(26)20-31/h3-10,19-20,26H,11-18,22H2,1-2H3,(H2,35,41)(H2,36,43,44);4-11,18,24-25H,12-17,19,21H2,1-3H3,(H2,34,40,41);3-8,11,18,23H,9-10,12-17,19H2,1-2H3,(H2,32,39,40)/t;24-;/m.0./s1
InChIKeyKMLBWZWRNZNDCH-JERHFGHZSA-N
MW1790.27 g/mol
LogP9.81
Rot. Bonds20

About 2-[N-[1-(2-cyanophenyl)piperidin-4-yl]-2,4-dimethyl-5-[4-(2-sulfamoylphenyl)piperazine-1-carbonyl]anilino]acetamide;2-[(3S)-4-[6-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-3,5-dimethylpyridine-2-carbonyl]-3-methylpiperazin-1-yl]benzenesulfonamide;2-[4-[6-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-3,5-dimethylpyridine-2-carbonyl]piperazin-1-yl]pyridine-3-sulfonamide

2-[N-[1-(2-cyanophenyl)piperidin-4-yl]-2,4-dimethyl-5-[4-(2-sulfamoylphenyl)piperazine-1-carbonyl]anilino]acetamide;2-[(3S)-4-[6-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-3,5-dimethylpyridine-2-carbonyl]-3-methylpiperazin-1-yl]benzenesulfonamide;2-[4-[6-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-3,5-dimethylpyridine-2-carbonyl]piperazin-1-yl]pyridine-3-sulfonamide (PubChem CID 159177301) has the molecular formula C95H112N20O10S3 and a molecular weight of 1790.27 g/mol. Its IUPAC name is 2-[N-[1-(2-cyanophenyl)piperidin-4-yl]-2,4-dimethyl-5-[4-(2-sulfamoylphenyl)piperazine-1-carbonyl]anilino]acetamide;2-[(3S)-4-[6-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-3,5-dimethylpyridine-2-carbonyl]-3-methylpiperazin-1-yl]benzenesulfonamide;2-[4-[6-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-3,5-dimethylpyridine-2-carbonyl]piperazin-1-yl]pyridine-3-sulfonamide.

Molecular Properties

Compound Name2-[N-[1-(2-cyanophenyl)piperidin-4-yl]-2,4-dimethyl-5-[4-(2-sulfamoylphenyl)piperazine-1-carbonyl]anilino]acetamide;2-[(3S)-4-[6-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-3,5-dimethylpyridine-2-carbonyl]-3-methylpiperazin-1-yl]benzenesulfonamide;2-[4-[6-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-3,5-dimethylpyridine-2-carbonyl]piperazin-1-yl]pyridine-3-sulfonamide
PubChem CID159177301
Molecular FormulaC95H112N20O10S3
Molecular Weight1790.27 g/mol
Exact Mass1788.80
IUPAC Name2-[N-[1-(2-cyanophenyl)piperidin-4-yl]-2,4-dimethyl-5-[4-(2-sulfamoylphenyl)piperazine-1-carbonyl]anilino]acetamide;2-[(3S)-4-[6-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-3,5-dimethylpyridine-2-carbonyl]-3-methylpiperazin-1-yl]benzenesulfonamide;2-[4-[6-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-3,5-dimethylpyridine-2-carbonyl]piperazin-1-yl]pyridine-3-sulfonamide
SMILESCc1cc(C)c(C(=O)N2CCN(c3ccccc3S(N)(=O)=O)C[C@@H]2C)nc1CC1CCN(c2ccccc2C#N)CC1.Cc1cc(C)c(C(=O)N2CCN(c3ncccc3S(N)(=O)=O)CC2)nc1CC1CCN(c2ccccc2C#N)CC1.Cc1cc(C)c(N(CC(N)=O)C2CCN(c3ccccc3C#N)CC2)cc1C(=O)N1CCN(c2ccccc2S(N)(=O)=O)CC1
InChIInChI=1S/C33H39N7O4S.C32H38N6O3S.C30H35N7O3S/c1-23-19-24(2)30(40(22-32(35)41)26-11-13-37(14-12-26)28-8-4-3-7-25(28)21-34)20-27(23)33(42)39-17-15-38(16-18-39)29-9-5-6-10-31(29)45(36,43)44;1-22-18-23(2)31(35-27(22)19-25-12-14-36(15-13-25)28-9-5-4-8-26(28)20-33)32(39)38-17-16-37(21-24(38)3)29-10-6-7-11-30(29)42(34,40)41;1-21-18-22(2)28(30(38)37-16-14-36(15-17-37)29-27(41(32,39)40)8-5-11-33-29)34-25(21)19-23-9-12-35(13-10-23)26-7-4-3-6-24(26)20-31/h3-10,19-20,26H,11-18,22H2,1-2H3,(H2,35,41)(H2,36,43,44);4-11,18,24-25H,12-17,19,21H2,1-3H3,(H2,34,40,41);3-8,11,18,23H,9-10,12-17,19H2,1-2H3,(H2,32,39,40)/t;24-;/m.0./s1
InChIKeyKMLBWZWRNZNDCH-JERHFGHZSA-N
XLogP9.81
TPSA417.22 Ų
H-Bond Donors4
H-Bond Acceptors23
Rotatable Bonds20
Heavy Atoms128
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001790.27
LogP ≤ 59.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1023

Analyze 2-[N-[1-(2-cyanophenyl)piperidin-4-yl]-2,4-dimethyl-5-[4-(2-sulfamoylphenyl)piperazine-1-carbonyl]anilino]acetamide;2-[(3S)-4-[6-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-3,5-dimethylpyridine-2-carbonyl]-3-methylpiperazin-1-yl]benzenesulfonamide;2-[4-[6-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-3,5-dimethylpyridine-2-carbonyl]piperazin-1-yl]pyridine-3-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[N-[1-(2-cyanophenyl)piperidin-4-yl]-2,4-dimethyl-5-[4-(2-sulfamoylphenyl)piperazine-1-carbonyl]anilino]acetamide;2-[(3S)-4-[6-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-3,5-dimethylpyridine-2-carbonyl]-3-methylpiperazin-1-yl]benzenesulfonamide;2-[4-[6-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-3,5-dimethylpyridine-2-carbonyl]piperazin-1-yl]pyridine-3-sulfonamide?
The IUPAC name of 2-[N-[1-(2-cyanophenyl)piperidin-4-yl]-2,4-dimethyl-5-[4-(2-sulfamoylphenyl)piperazine-1-carbonyl]anilino]acetamide;2-[(3S)-4-[6-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-3,5-dimethylpyridine-2-carbonyl]-3-methylpiperazin-1-yl]benzenesulfonamide;2-[4-[6-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-3,5-dimethylpyridine-2-carbonyl]piperazin-1-yl]pyridine-3-sulfonamide (CID 159177301) is 2-[N-[1-(2-cyanophenyl)piperidin-4-yl]-2,4-dimethyl-5-[4-(2-sulfamoylphenyl)piperazine-1-carbonyl]anilino]acetamide;2-[(3S)-4-[6-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-3,5-dimethylpyridine-2-carbonyl]-3-methylpiperazin-1-yl]benzenesulfonamide;2-[4-[6-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-3,5-dimethylpyridine-2-carbonyl]piperazin-1-yl]pyridine-3-sulfonamide.
What is the SMILES notation for 2-[N-[1-(2-cyanophenyl)piperidin-4-yl]-2,4-dimethyl-5-[4-(2-sulfamoylphenyl)piperazine-1-carbonyl]anilino]acetamide;2-[(3S)-4-[6-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-3,5-dimethylpyridine-2-carbonyl]-3-methylpiperazin-1-yl]benzenesulfonamide;2-[4-[6-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-3,5-dimethylpyridine-2-carbonyl]piperazin-1-yl]pyridine-3-sulfonamide?
The canonical SMILES for 2-[N-[1-(2-cyanophenyl)piperidin-4-yl]-2,4-dimethyl-5-[4-(2-sulfamoylphenyl)piperazine-1-carbonyl]anilino]acetamide;2-[(3S)-4-[6-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-3,5-dimethylpyridine-2-carbonyl]-3-methylpiperazin-1-yl]benzenesulfonamide;2-[4-[6-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-3,5-dimethylpyridine-2-carbonyl]piperazin-1-yl]pyridine-3-sulfonamide is Cc1cc(C)c(C(=O)N2CCN(c3ccccc3S(N)(=O)=O)C[C@@H]2C)nc1CC1CCN(c2ccccc2C#N)CC1.Cc1cc(C)c(C(=O)N2CCN(c3ncccc3S(N)(=O)=O)CC2)nc1CC1CCN(c2ccccc2C#N)CC1.Cc1cc(C)c(N(CC(N)=O)C2CCN(c3ccccc3C#N)CC2)cc1C(=O)N1CCN(c2ccccc2S(N)(=O)=O)CC1.
What is the InChIKey of 2-[N-[1-(2-cyanophenyl)piperidin-4-yl]-2,4-dimethyl-5-[4-(2-sulfamoylphenyl)piperazine-1-carbonyl]anilino]acetamide;2-[(3S)-4-[6-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-3,5-dimethylpyridine-2-carbonyl]-3-methylpiperazin-1-yl]benzenesulfonamide;2-[4-[6-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-3,5-dimethylpyridine-2-carbonyl]piperazin-1-yl]pyridine-3-sulfonamide?
The InChIKey is KMLBWZWRNZNDCH-JERHFGHZSA-N. The full InChI is InChI=1S/C33H39N7O4S.C32H38N6O3S.C30H35N7O3S/c1-23-19-24(2)30(40(22-32(35)41)26-11-13-37(14-12-26)28-8-4-3-7-25(28)21-34)20-27(23)33(42)39-17-15-38(16-18-39)29-9-5-6-10-31(29)45(36,43)44;1-22-18-23(2)31(35-27(22)19-25-12-14-36(15-13-25)28-9-5-4-8-26(28)20-33)32(39)38-17-16-37(21-24(38)3)29-10-6-7-11-30(29)42(34,40)41;1-21-18-22(2)28(30(38)37-16-14-36(15-17-37)29-27(41(32,39)40)8-5-11-33-29)34-25(21)19-23-9-12-35(13-10-23)26-7-4-3-6-24(26)20-31/h3-10,19-20,26H,11-18,22H2,1-2H3,(H2,35,41)(H2,36,43,44);4-11,18,24-25H,12-17,19,21H2,1-3H3,(H2,34,40,41);3-8,11,18,23H,9-10,12-17,19H2,1-2H3,(H2,32,39,40)/t;24-;/m.0./s1.
What are the key properties of 2-[N-[1-(2-cyanophenyl)piperidin-4-yl]-2,4-dimethyl-5-[4-(2-sulfamoylphenyl)piperazine-1-carbonyl]anilino]acetamide;2-[(3S)-4-[6-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-3,5-dimethylpyridine-2-carbonyl]-3-methylpiperazin-1-yl]benzenesulfonamide;2-[4-[6-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-3,5-dimethylpyridine-2-carbonyl]piperazin-1-yl]pyridine-3-sulfonamide?
2-[N-[1-(2-cyanophenyl)piperidin-4-yl]-2,4-dimethyl-5-[4-(2-sulfamoylphenyl)piperazine-1-carbonyl]anilino]acetamide;2-[(3S)-4-[6-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-3,5-dimethylpyridine-2-carbonyl]-3-methylpiperazin-1-yl]benzenesulfonamide;2-[4-[6-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-3,5-dimethylpyridine-2-carbonyl]piperazin-1-yl]pyridine-3-sulfonamide has a molecular weight of 1790.27 g/mol, XLogP of 9.81, 20 rotatable bonds, 4 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-[1-(2-cyanophenyl)piperidin-4-yl]-2,4-dimethyl-5-[4-(2-sulfamoylphenyl)piperazine-1-carbonyl]anilino]acetamide;2-[(3S)-4-[6-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-3,5-dimethylpyridine-2-carbonyl]-3-methylpiperazin-1-yl]benzenesulfonamide;2-[4-[6-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-3,5-dimethylpyridine-2-carbonyl]piperazin-1-yl]pyridine-3-sulfonamide is sourced from PubChem (CID 159177301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).