N-[2-[4-[3-(1-azabicyclo[2.2.2]octan-3-yl)-2-oxopropyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]-3-chlorobenzamide

C28H35ClN4O4S — CID 157440408

IUPACN-[2-[4-[3-(1-azabicyclo[2.2.2]octan-3-yl)-2-oxopropyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]-3-chlorobenzamide
SMILESCS(=O)(=O)c1cnc(N2CCC(CC(=O)CC3CN4CCC3CC4)CC2)c(NC(=O)c2cccc(Cl)c2)c1
InChIInChI=1S/C28H35ClN4O4S/c1-38(36,37)25-16-26(31-28(35)21-3-2-4-23(29)14-21)27(30-17-25)33-11-5-19(6-12-33)13-24(34)15-22-18-32-9-7-20(22)8-10-32/h2-4,14,16-17,19-20,22H,5-13,15,18H2,1H3,(H,31,35)
InChIKeyBRPMKWAHGKUJDU-UHFFFAOYSA-N
MW559.13 g/mol
LogP4.30
Rot. Bonds8

About N-[2-[4-[3-(1-azabicyclo[2.2.2]octan-3-yl)-2-oxopropyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]-3-chlorobenzamide

N-[2-[4-[3-(1-azabicyclo[2.2.2]octan-3-yl)-2-oxopropyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]-3-chlorobenzamide (PubChem CID 157440408) has the molecular formula C28H35ClN4O4S and a molecular weight of 559.13 g/mol. Its IUPAC name is N-[2-[4-[3-(1-azabicyclo[2.2.2]octan-3-yl)-2-oxopropyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]-3-chlorobenzamide.

Molecular Properties

Compound NameN-[2-[4-[3-(1-azabicyclo[2.2.2]octan-3-yl)-2-oxopropyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]-3-chlorobenzamide
PubChem CID157440408
Molecular FormulaC28H35ClN4O4S
Molecular Weight559.13 g/mol
Exact Mass558.21
IUPAC NameN-[2-[4-[3-(1-azabicyclo[2.2.2]octan-3-yl)-2-oxopropyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]-3-chlorobenzamide
SMILESCS(=O)(=O)c1cnc(N2CCC(CC(=O)CC3CN4CCC3CC4)CC2)c(NC(=O)c2cccc(Cl)c2)c1
InChIInChI=1S/C28H35ClN4O4S/c1-38(36,37)25-16-26(31-28(35)21-3-2-4-23(29)14-21)27(30-17-25)33-11-5-19(6-12-33)13-24(34)15-22-18-32-9-7-20(22)8-10-32/h2-4,14,16-17,19-20,22H,5-13,15,18H2,1H3,(H,31,35)
InChIKeyBRPMKWAHGKUJDU-UHFFFAOYSA-N
XLogP4.30
TPSA99.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.13
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-N-[(4-methylsulfonylphenyl)methyl]benzamide
CID 67091587
N-[5-methylsulfonyl-2-[4-[2-oxo-2-[[(3R)-piperidin-3-yl]amino]ethyl]piperidin-1-yl]pyridin-3-yl]-3-(trifluoromethyl)benzamide
CID 67322249
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
N-[2-[4-[2-[(1-methylpiperidin-3-yl)amino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonylpyridin-3-yl]-3-(trifluoromethyl)benzamide
CID 67341283
3-chloro-N-[5-methylsulfonyl-2-[4-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]piperidin-1-yl]pyridin-3-yl]benzamide
CID 67341713
N-[2-[4-[2-[[(3R)-1-acetylpiperidin-3-yl]amino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonylpyridin-3-yl]-3-(trifluoromethyl)benzamide
CID 67341846
3-chloro-N-[2-[4-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide
CID 67341898
N-[5-methylsulfonyl-2-[4-[2-oxo-2-[[(3S)-piperidin-3-yl]amino]ethyl]piperidin-1-yl]pyridin-3-yl]-3-(trifluoromethyl)benzamide
CID 67342095
3-chloro-N-[2-[4-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide
CID 67342122

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[3-(1-azabicyclo[2.2.2]octan-3-yl)-2-oxopropyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]-3-chlorobenzamide?
The IUPAC name of N-[2-[4-[3-(1-azabicyclo[2.2.2]octan-3-yl)-2-oxopropyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]-3-chlorobenzamide (CID 157440408) is N-[2-[4-[3-(1-azabicyclo[2.2.2]octan-3-yl)-2-oxopropyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]-3-chlorobenzamide.
What is the SMILES notation for N-[2-[4-[3-(1-azabicyclo[2.2.2]octan-3-yl)-2-oxopropyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]-3-chlorobenzamide?
The canonical SMILES for N-[2-[4-[3-(1-azabicyclo[2.2.2]octan-3-yl)-2-oxopropyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]-3-chlorobenzamide is CS(=O)(=O)c1cnc(N2CCC(CC(=O)CC3CN4CCC3CC4)CC2)c(NC(=O)c2cccc(Cl)c2)c1.
What is the InChIKey of N-[2-[4-[3-(1-azabicyclo[2.2.2]octan-3-yl)-2-oxopropyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]-3-chlorobenzamide?
The InChIKey is BRPMKWAHGKUJDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35ClN4O4S/c1-38(36,37)25-16-26(31-28(35)21-3-2-4-23(29)14-21)27(30-17-25)33-11-5-19(6-12-33)13-24(34)15-22-18-32-9-7-20(22)8-10-32/h2-4,14,16-17,19-20,22H,5-13,15,18H2,1H3,(H,31,35).
What are the key properties of N-[2-[4-[3-(1-azabicyclo[2.2.2]octan-3-yl)-2-oxopropyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]-3-chlorobenzamide?
N-[2-[4-[3-(1-azabicyclo[2.2.2]octan-3-yl)-2-oxopropyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]-3-chlorobenzamide has a molecular weight of 559.13 g/mol, XLogP of 4.30, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[3-(1-azabicyclo[2.2.2]octan-3-yl)-2-oxopropyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]-3-chlorobenzamide is sourced from PubChem (CID 157440408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).