benzenesulfonyl chloride;3-[1-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-3-yl]aniline;N-[3-[1-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-3-yl]phenyl]benzenesulfonamide;N-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]benzenesulfonamide

C83H82ClN15O10S5 — CID 158902391

IUPACbenzenesulfonyl chloride;3-[1-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-3-yl]aniline;N-[3-[1-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-3-yl]phenyl]benzenesulfonamide;N-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)n2ccc3c(N4CCCC(c5cccc(N)c5)C4)ncnc32)cc1.Cc1ccc(S(=O)(=O)n2ccc3c(N4CCCC(c5cccc(NS(=O)(=O)c6ccccc6)c5)C4)ncnc32)cc1.O=S(=O)(Cl)c1ccccc1.O=S(=O)(Nc1cccc(C2CCCN(c3ncnc4[nH]ccc34)C2)c1)c1ccccc1
InChIInChI=1S/C30H29N5O4S2.C24H25N5O2S.C23H23N5O2S.C6H5ClO2S/c1-22-12-14-27(15-13-22)41(38,39)35-18-16-28-29(31-21-32-30(28)35)34-17-6-8-24(20-34)23-7-5-9-25(19-23)33-40(36,37)26-10-3-2-4-11-26;1-17-7-9-21(10-8-17)32(30,31)29-13-11-22-23(26-16-27-24(22)29)28-12-3-5-19(15-28)18-4-2-6-20(25)14-18;29-31(30,20-9-2-1-3-10-20)27-19-8-4-6-17(14-19)18-7-5-13-28(15-18)23-21-11-12-24-22(21)25-16-26-23;7-10(8,9)6-4-2-1-3-5-6/h2-5,7,9-16,18-19,21,24,33H,6,8,17,20H2,1H3;2,4,6-11,13-14,16,19H,3,5,12,15,25H2,1H3;1-4,6,8-12,14,16,18,27H,5,7,13,15H2,(H,24,25,26);1-5H
InChIKeyJFPNMCHBTZLWCK-UHFFFAOYSA-N
MW1645.45 g/mol
LogP14.86
Rot. Bonds17

About benzenesulfonyl chloride;3-[1-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-3-yl]aniline;N-[3-[1-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-3-yl]phenyl]benzenesulfonamide;N-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]benzenesulfonamide

benzenesulfonyl chloride;3-[1-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-3-yl]aniline;N-[3-[1-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-3-yl]phenyl]benzenesulfonamide;N-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]benzenesulfonamide (PubChem CID 158902391) has the molecular formula C83H82ClN15O10S5 and a molecular weight of 1645.45 g/mol. Its IUPAC name is benzenesulfonyl chloride;3-[1-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-3-yl]aniline;N-[3-[1-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-3-yl]phenyl]benzenesulfonamide;N-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Namebenzenesulfonyl chloride;3-[1-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-3-yl]aniline;N-[3-[1-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-3-yl]phenyl]benzenesulfonamide;N-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]benzenesulfonamide
PubChem CID158902391
Molecular FormulaC83H82ClN15O10S5
Molecular Weight1645.45 g/mol
Exact Mass1643.47
IUPAC Namebenzenesulfonyl chloride;3-[1-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-3-yl]aniline;N-[3-[1-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-3-yl]phenyl]benzenesulfonamide;N-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)n2ccc3c(N4CCCC(c5cccc(N)c5)C4)ncnc32)cc1.Cc1ccc(S(=O)(=O)n2ccc3c(N4CCCC(c5cccc(NS(=O)(=O)c6ccccc6)c5)C4)ncnc32)cc1.O=S(=O)(Cl)c1ccccc1.O=S(=O)(Nc1cccc(C2CCCN(c3ncnc4[nH]ccc34)C2)c1)c1ccccc1
InChIInChI=1S/C30H29N5O4S2.C24H25N5O2S.C23H23N5O2S.C6H5ClO2S/c1-22-12-14-27(15-13-22)41(38,39)35-18-16-28-29(31-21-32-30(28)35)34-17-6-8-24(20-34)23-7-5-9-25(19-23)33-40(36,37)26-10-3-2-4-11-26;1-17-7-9-21(10-8-17)32(30,31)29-13-11-22-23(26-16-27-24(22)29)28-12-3-5-19(15-28)18-4-2-6-20(25)14-18;29-31(30,20-9-2-1-3-10-20)27-19-8-4-6-17(14-19)18-7-5-13-28(15-18)23-21-11-12-24-22(21)25-16-26-23;7-10(8,9)6-4-2-1-3-5-6/h2-5,7,9-16,18-19,21,24,33H,6,8,17,20H2,1H3;2,4,6-11,13-14,16,19H,3,5,12,15,25H2,1H3;1-4,6,8-12,14,16,18,27H,5,7,13,15H2,(H,24,25,26);1-5H
InChIKeyJFPNMCHBTZLWCK-UHFFFAOYSA-N
XLogP14.86
TPSA333.49 Ų
H-Bond Donors4
H-Bond Acceptors22
Rotatable Bonds17
Heavy Atoms114
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001645.45
LogP ≤ 514.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze benzenesulfonyl chloride;3-[1-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-3-yl]aniline;N-[3-[1-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-3-yl]phenyl]benzenesulfonamide;N-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[3-amino-5-(3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-4-methylbenzenesulfonamide
CID 60154829
N-(3-(1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl)phenyl)benzenesulfonamide
CID 51001515
US11407757, Cpd 66
CID 149981530
N,N-dimethyl-2-[[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-5-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzenesulfonamide
CID 172448978
N,N-dimethyl-2-[[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-5-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzenesulfonamide
CID 172463448
4-(cyclohexylmethyl)-6-(2,3-dimethylphenyl)pyrimidin-2-amine;4-(cyclohexylmethyl)-6-[1-(4-methylphenyl)sulfonylindol-3-yl]pyrimidin-2-amine;4-(2,3-dimethylphenyl)-6-(2,2-dimethylpropyl)pyrimidin-2-amine;4-(2,3-dimethylphenyl)-6-propylpyrimidin-2-amine;4-N-ethyl-6-[1-(4-methylphenyl)sulfonylindol-3-yl]pyrimidine-2,4-diamine;4-N-methyl-6-[3-[4-(trifluoromethyl)phenyl]sulfonylindol-1-yl]sulfonylpyrimidine-2,4-diamine
CID 157233463
N-cyclohexyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine;1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]-2-[4-(trifluoromethyl)anilino]ethanone;1-[(3S)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]-2-[4-(trifluoromethyl)anilino]ethanone
CID 157995712
4-(cyclobutylmethyl)-6-(2,3-dimethylphenyl)pyrimidin-2-amine;4-N-cyclobutyl-6-[1-(4-methylphenyl)sulfonylindol-3-yl]pyrimidine-2,4-diamine;4-(cyclopentylmethyl)-6-(2,3-dimethylphenyl)pyrimidin-2-amine;4-N-cyclopentyl-6-[1-(4-methylphenyl)sulfonylindol-3-yl]pyrimidine-2,4-diamine;4-N-methyl-6-[1-[4-(trifluoromethyl)phenyl]sulfonylindol-3-yl]pyrimidine-2,4-diamine
CID 158066726
6-[1-(benzenesulfonyl)indol-3-yl]-4-N-cyclopropylpyrimidine-2,4-diamine;6-[1-(benzenesulfonyl)indol-3-yl]-4-N-methylpyrimidine-2,4-diamine;6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-4-N-methylpyrimidine-2,4-diamine;6-(3-chlorophenyl)-4-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine;4-N-cyclopropyl-6-[1-(4-methylphenyl)sulfonylindol-3-yl]pyrimidine-2,4-diamine
CID 158202769
7-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyrrolo[2,3-b]pyridin-1-yl]sulfonyl-1,2,3,4-tetrahydroquinoline;7-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)indol-1-yl]sulfonyl-1,2,3,4-tetrahydroquinoline;1-methyl-7-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indol-1-yl]sulfonyl-3,4-dihydro-2H-quinoline
CID 158597764
7-(4-methylphenyl)sulfonyl-N-[(3S)-piperidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine;1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]-2-[3-(trifluoromethyl)anilino]ethanone;1-[(3S)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]-2-[3-(trifluoromethyl)anilino]ethanone;hydrochloride
CID 158659649
7-(4-methylphenyl)sulfonyl-N-[(3S)-piperidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine;1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]-2-[4-(trifluoromethyl)anilino]ethanone;1-[(3S)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]-2-[4-(trifluoromethyl)anilino]ethanone;hydrochloride
CID 159058070

Frequently Asked Questions

What is the IUPAC name of benzenesulfonyl chloride;3-[1-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-3-yl]aniline;N-[3-[1-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-3-yl]phenyl]benzenesulfonamide;N-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]benzenesulfonamide?
The IUPAC name of benzenesulfonyl chloride;3-[1-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-3-yl]aniline;N-[3-[1-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-3-yl]phenyl]benzenesulfonamide;N-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]benzenesulfonamide (CID 158902391) is benzenesulfonyl chloride;3-[1-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-3-yl]aniline;N-[3-[1-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-3-yl]phenyl]benzenesulfonamide;N-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]benzenesulfonamide.
What is the SMILES notation for benzenesulfonyl chloride;3-[1-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-3-yl]aniline;N-[3-[1-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-3-yl]phenyl]benzenesulfonamide;N-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]benzenesulfonamide?
The canonical SMILES for benzenesulfonyl chloride;3-[1-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-3-yl]aniline;N-[3-[1-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-3-yl]phenyl]benzenesulfonamide;N-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]benzenesulfonamide is Cc1ccc(S(=O)(=O)n2ccc3c(N4CCCC(c5cccc(N)c5)C4)ncnc32)cc1.Cc1ccc(S(=O)(=O)n2ccc3c(N4CCCC(c5cccc(NS(=O)(=O)c6ccccc6)c5)C4)ncnc32)cc1.O=S(=O)(Cl)c1ccccc1.O=S(=O)(Nc1cccc(C2CCCN(c3ncnc4[nH]ccc34)C2)c1)c1ccccc1.
What is the InChIKey of benzenesulfonyl chloride;3-[1-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-3-yl]aniline;N-[3-[1-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-3-yl]phenyl]benzenesulfonamide;N-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]benzenesulfonamide?
The InChIKey is JFPNMCHBTZLWCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N5O4S2.C24H25N5O2S.C23H23N5O2S.C6H5ClO2S/c1-22-12-14-27(15-13-22)41(38,39)35-18-16-28-29(31-21-32-30(28)35)34-17-6-8-24(20-34)23-7-5-9-25(19-23)33-40(36,37)26-10-3-2-4-11-26;1-17-7-9-21(10-8-17)32(30,31)29-13-11-22-23(26-16-27-24(22)29)28-12-3-5-19(15-28)18-4-2-6-20(25)14-18;29-31(30,20-9-2-1-3-10-20)27-19-8-4-6-17(14-19)18-7-5-13-28(15-18)23-21-11-12-24-22(21)25-16-26-23;7-10(8,9)6-4-2-1-3-5-6/h2-5,7,9-16,18-19,21,24,33H,6,8,17,20H2,1H3;2,4,6-11,13-14,16,19H,3,5,12,15,25H2,1H3;1-4,6,8-12,14,16,18,27H,5,7,13,15H2,(H,24,25,26);1-5H.
What are the key properties of benzenesulfonyl chloride;3-[1-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-3-yl]aniline;N-[3-[1-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-3-yl]phenyl]benzenesulfonamide;N-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]benzenesulfonamide?
benzenesulfonyl chloride;3-[1-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-3-yl]aniline;N-[3-[1-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-3-yl]phenyl]benzenesulfonamide;N-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]benzenesulfonamide has a molecular weight of 1645.45 g/mol, XLogP of 14.86, 17 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for benzenesulfonyl chloride;3-[1-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-3-yl]aniline;N-[3-[1-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-3-yl]phenyl]benzenesulfonamide;N-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]benzenesulfonamide is sourced from PubChem (CID 158902391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).