N-[2-[4-(aminomethyl)piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]-3-chlorobenzamide;N-[2-[4-[(benzylsulfonylamino)methyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]-3-chlorobenzamide;phenylmethanesulfonyl chloride

C52H59Cl3N8O10S4 — CID 162193578

IUPACN-[2-[4-(aminomethyl)piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]-3-chlorobenzamide;N-[2-[4-[(benzylsulfonylamino)methyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]-3-chlorobenzamide;phenylmethanesulfonyl chloride
SMILESCS(=O)(=O)c1cnc(N2CCC(CN)CC2)c(NC(=O)c2cccc(Cl)c2)c1.CS(=O)(=O)c1cnc(N2CCC(CNS(=O)(=O)Cc3ccccc3)CC2)c(NC(=O)c2cccc(Cl)c2)c1.O=S(=O)(Cl)Cc1ccccc1
InChIInChI=1S/C26H29ClN4O5S2.C19H23ClN4O3S.C7H7ClO2S/c1-37(33,34)23-15-24(30-26(32)21-8-5-9-22(27)14-21)25(28-17-23)31-12-10-19(11-13-31)16-29-38(35,36)18-20-6-3-2-4-7-20;1-28(26,27)16-10-17(23-19(25)14-3-2-4-15(20)9-14)18(22-12-16)24-7-5-13(11-21)6-8-24;8-11(9,10)6-7-4-2-1-3-5-7/h2-9,14-15,17,19,29H,10-13,16,18H2,1H3,(H,30,32);2-4,9-10,12-13H,5-8,11,21H2,1H3,(H,23,25);1-5H,6H2
InChIKeyZQQJLKMOAATBCE-UHFFFAOYSA-N
MW1190.72 g/mol
LogP8.05
Rot. Bonds16

About N-[2-[4-(aminomethyl)piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]-3-chlorobenzamide;N-[2-[4-[(benzylsulfonylamino)methyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]-3-chlorobenzamide;phenylmethanesulfonyl chloride

N-[2-[4-(aminomethyl)piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]-3-chlorobenzamide;N-[2-[4-[(benzylsulfonylamino)methyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]-3-chlorobenzamide;phenylmethanesulfonyl chloride (PubChem CID 162193578) has the molecular formula C52H59Cl3N8O10S4 and a molecular weight of 1190.72 g/mol. Its IUPAC name is N-[2-[4-(aminomethyl)piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]-3-chlorobenzamide;N-[2-[4-[(benzylsulfonylamino)methyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]-3-chlorobenzamide;phenylmethanesulfonyl chloride.

Molecular Properties

Compound NameN-[2-[4-(aminomethyl)piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]-3-chlorobenzamide;N-[2-[4-[(benzylsulfonylamino)methyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]-3-chlorobenzamide;phenylmethanesulfonyl chloride
PubChem CID162193578
Molecular FormulaC52H59Cl3N8O10S4
Molecular Weight1190.72 g/mol
Exact Mass1188.23
IUPAC NameN-[2-[4-(aminomethyl)piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]-3-chlorobenzamide;N-[2-[4-[(benzylsulfonylamino)methyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]-3-chlorobenzamide;phenylmethanesulfonyl chloride
SMILESCS(=O)(=O)c1cnc(N2CCC(CN)CC2)c(NC(=O)c2cccc(Cl)c2)c1.CS(=O)(=O)c1cnc(N2CCC(CNS(=O)(=O)Cc3ccccc3)CC2)c(NC(=O)c2cccc(Cl)c2)c1.O=S(=O)(Cl)Cc1ccccc1
InChIInChI=1S/C26H29ClN4O5S2.C19H23ClN4O3S.C7H7ClO2S/c1-37(33,34)23-15-24(30-26(32)21-8-5-9-22(27)14-21)25(28-17-23)31-12-10-19(11-13-31)16-29-38(35,36)18-20-6-3-2-4-7-20;1-28(26,27)16-10-17(23-19(25)14-3-2-4-15(20)9-14)18(22-12-16)24-7-5-13(11-21)6-8-24;8-11(9,10)6-7-4-2-1-3-5-7/h2-9,14-15,17,19,29H,10-13,16,18H2,1H3,(H,30,32);2-4,9-10,12-13H,5-8,11,21H2,1H3,(H,23,25);1-5H,6H2
InChIKeyZQQJLKMOAATBCE-UHFFFAOYSA-N
XLogP8.05
TPSA265.07 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds16
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001190.72
LogP ≤ 58.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

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Related Compounds

3-chloro-N-[2-[4-[2-(N-cyclopropyl-4-fluoroanilino)-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide
CID 67322861
3-chloro-N-[2-[4-[2-(3,3-difluoropiperidin-1-yl)-2-oxoethyl]piperidin-1-yl]-5-methylsulfonylpyridin-3-yl]benzamide
CID 67323172
3-chloro-N-[2-[4-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide
CID 67340367
3-chloro-N-[2-[4-[2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonylpyridin-3-yl]benzamide
CID 67341097
3-chloro-N-[5-methylsulfonyl-2-[4-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]piperidin-1-yl]pyridin-3-yl]benzamide
CID 67341713
3-chloro-N-[2-[4-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide
CID 67341898
3-chloro-N-[2-[4-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide
CID 67342122
3-chloro-N-[2-[4-[2-(4,4-difluoropiperidin-1-yl)-2-oxoethyl]piperidin-1-yl]-5-methylsulfonylpyridin-3-yl]benzamide
CID 67342581
3-chloro-N-[2-[4-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide
CID 67343429
3-chloro-N-[5-methylsulfonyl-2-[4-[2-oxo-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]piperidin-1-yl]pyridin-3-yl]benzamide
CID 67343913
3-chloro-N-[2-[4-[2-[[1-(4-fluorophenyl)cyclopropyl]amino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide
CID 67344792
3-chloro-N-[2-[4-[2-(4,4-difluoropiperidin-1-yl)-2-oxoethyl]piperidin-1-yl]-5-methylsulfinyl-3-pyridinyl]benzamide
CID 68303885

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(aminomethyl)piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]-3-chlorobenzamide;N-[2-[4-[(benzylsulfonylamino)methyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]-3-chlorobenzamide;phenylmethanesulfonyl chloride?
The IUPAC name of N-[2-[4-(aminomethyl)piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]-3-chlorobenzamide;N-[2-[4-[(benzylsulfonylamino)methyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]-3-chlorobenzamide;phenylmethanesulfonyl chloride (CID 162193578) is N-[2-[4-(aminomethyl)piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]-3-chlorobenzamide;N-[2-[4-[(benzylsulfonylamino)methyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]-3-chlorobenzamide;phenylmethanesulfonyl chloride.
What is the SMILES notation for N-[2-[4-(aminomethyl)piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]-3-chlorobenzamide;N-[2-[4-[(benzylsulfonylamino)methyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]-3-chlorobenzamide;phenylmethanesulfonyl chloride?
The canonical SMILES for N-[2-[4-(aminomethyl)piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]-3-chlorobenzamide;N-[2-[4-[(benzylsulfonylamino)methyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]-3-chlorobenzamide;phenylmethanesulfonyl chloride is CS(=O)(=O)c1cnc(N2CCC(CN)CC2)c(NC(=O)c2cccc(Cl)c2)c1.CS(=O)(=O)c1cnc(N2CCC(CNS(=O)(=O)Cc3ccccc3)CC2)c(NC(=O)c2cccc(Cl)c2)c1.O=S(=O)(Cl)Cc1ccccc1.
What is the InChIKey of N-[2-[4-(aminomethyl)piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]-3-chlorobenzamide;N-[2-[4-[(benzylsulfonylamino)methyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]-3-chlorobenzamide;phenylmethanesulfonyl chloride?
The InChIKey is ZQQJLKMOAATBCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN4O5S2.C19H23ClN4O3S.C7H7ClO2S/c1-37(33,34)23-15-24(30-26(32)21-8-5-9-22(27)14-21)25(28-17-23)31-12-10-19(11-13-31)16-29-38(35,36)18-20-6-3-2-4-7-20;1-28(26,27)16-10-17(23-19(25)14-3-2-4-15(20)9-14)18(22-12-16)24-7-5-13(11-21)6-8-24;8-11(9,10)6-7-4-2-1-3-5-7/h2-9,14-15,17,19,29H,10-13,16,18H2,1H3,(H,30,32);2-4,9-10,12-13H,5-8,11,21H2,1H3,(H,23,25);1-5H,6H2.
What are the key properties of N-[2-[4-(aminomethyl)piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]-3-chlorobenzamide;N-[2-[4-[(benzylsulfonylamino)methyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]-3-chlorobenzamide;phenylmethanesulfonyl chloride?
N-[2-[4-(aminomethyl)piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]-3-chlorobenzamide;N-[2-[4-[(benzylsulfonylamino)methyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]-3-chlorobenzamide;phenylmethanesulfonyl chloride has a molecular weight of 1190.72 g/mol, XLogP of 8.05, 16 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(aminomethyl)piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]-3-chlorobenzamide;N-[2-[4-[(benzylsulfonylamino)methyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]-3-chlorobenzamide;phenylmethanesulfonyl chloride is sourced from PubChem (CID 162193578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).