3-chloro-N-[5-methylsulfonyl-2-[4-[(4S)-2-oxo-4-phenylpentyl]piperidin-1-yl]-3-pyridinyl]benzamide

C29H32ClN3O4S — CID 158313477

IUPAC3-chloro-N-[5-methylsulfonyl-2-[4-[(4S)-2-oxo-4-phenylpentyl]piperidin-1-yl]-3-pyridinyl]benzamide
SMILESC[C@@H](CC(=O)CC1CCN(c2ncc(S(C)(=O)=O)cc2NC(=O)c2cccc(Cl)c2)CC1)c1ccccc1
InChIInChI=1S/C29H32ClN3O4S/c1-20(22-7-4-3-5-8-22)15-25(34)16-21-11-13-33(14-12-21)28-27(18-26(19-31-28)38(2,36)37)32-29(35)23-9-6-10-24(30)17-23/h3-10,17-21H,11-16H2,1-2H3,(H,32,35)/t20-/m0/s1
InChIKeyGNYSTQGKEFQZIL-FQEVSTJZSA-N
MW554.11 g/mol
LogP5.76
Rot. Bonds9

About 3-chloro-N-[5-methylsulfonyl-2-[4-[(4S)-2-oxo-4-phenylpentyl]piperidin-1-yl]-3-pyridinyl]benzamide

3-chloro-N-[5-methylsulfonyl-2-[4-[(4S)-2-oxo-4-phenylpentyl]piperidin-1-yl]-3-pyridinyl]benzamide (PubChem CID 158313477) has the molecular formula C29H32ClN3O4S and a molecular weight of 554.11 g/mol. Its IUPAC name is 3-chloro-N-[5-methylsulfonyl-2-[4-[(4S)-2-oxo-4-phenylpentyl]piperidin-1-yl]-3-pyridinyl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[5-methylsulfonyl-2-[4-[(4S)-2-oxo-4-phenylpentyl]piperidin-1-yl]-3-pyridinyl]benzamide
PubChem CID158313477
Molecular FormulaC29H32ClN3O4S
Molecular Weight554.11 g/mol
Exact Mass553.18
IUPAC Name3-chloro-N-[5-methylsulfonyl-2-[4-[(4S)-2-oxo-4-phenylpentyl]piperidin-1-yl]-3-pyridinyl]benzamide
SMILESC[C@@H](CC(=O)CC1CCN(c2ncc(S(C)(=O)=O)cc2NC(=O)c2cccc(Cl)c2)CC1)c1ccccc1
InChIInChI=1S/C29H32ClN3O4S/c1-20(22-7-4-3-5-8-22)15-25(34)16-21-11-13-33(14-12-21)28-27(18-26(19-31-28)38(2,36)37)32-29(35)23-9-6-10-24(30)17-23/h3-10,17-21H,11-16H2,1-2H3,(H,32,35)/t20-/m0/s1
InChIKeyGNYSTQGKEFQZIL-FQEVSTJZSA-N
XLogP5.76
TPSA96.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.11
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-chloro-N-[2-[4-[2-(cyclopropylamino)-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide
CID 67322741
3-chloro-N-[2-[4-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide
CID 67341898
3-chloro-N-[5-methylsulfonyl-2-[4-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]piperidin-1-yl]-3-pyridinyl]benzamide
CID 77270238
N-[2-[4-[2-[3-(6-bromo-3-pyridinyl)propylamino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]-3-chlorobenzamide
CID 87355519
3-chloro-N-[5-chloro-2-[4-[3-[(3S)-1-methylpiperidin-3-yl]-2-oxopropyl]piperidin-1-yl]-3-pyridinyl]benzamide
CID 159708927
3-chloro-N-[2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide;3-chloro-N-[2-[4-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide
CID 87355894
1-[5-chloro-3-[(3-chlorobenzoyl)amino]-2-pyridinyl]piperidine-4-carboxylic acid
CID 67344796
3-chloro-N-[2-[4-[2-[1-(furan-2-yl)ethylamino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide;3-chloro-N-[2-[4-[2-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide;3-chloro-N-[5-methylsulfonyl-2-[4-(2-pyrrolo[2,3-b]pyridin-1-ylethyl)piperidin-1-yl]-3-pyridinyl]benzamide
CID 158508746
3-chloro-N-[5-chloro-2-[4-(piperidin-1-ylmethyl)piperidin-1-yl]-3-pyridinyl]benzamide
CID 53307301
3-chloro-N-[5-chloro-2-[4-[(4-methoxypiperidin-1-yl)methyl]piperidin-1-yl]-3-pyridinyl]benzamide
CID 67341438
3-chloro-N-[5-chloro-2-[4-[2-(4-formyl-1,4-diazepan-1-yl)ethyl]piperidin-1-yl]-3-pyridinyl]benzamide
CID 87363267
4-methoxy-N-[2-[4-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide
CID 67345373

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[5-methylsulfonyl-2-[4-[(4S)-2-oxo-4-phenylpentyl]piperidin-1-yl]-3-pyridinyl]benzamide?
The IUPAC name of 3-chloro-N-[5-methylsulfonyl-2-[4-[(4S)-2-oxo-4-phenylpentyl]piperidin-1-yl]-3-pyridinyl]benzamide (CID 158313477) is 3-chloro-N-[5-methylsulfonyl-2-[4-[(4S)-2-oxo-4-phenylpentyl]piperidin-1-yl]-3-pyridinyl]benzamide.
What is the SMILES notation for 3-chloro-N-[5-methylsulfonyl-2-[4-[(4S)-2-oxo-4-phenylpentyl]piperidin-1-yl]-3-pyridinyl]benzamide?
The canonical SMILES for 3-chloro-N-[5-methylsulfonyl-2-[4-[(4S)-2-oxo-4-phenylpentyl]piperidin-1-yl]-3-pyridinyl]benzamide is C[C@@H](CC(=O)CC1CCN(c2ncc(S(C)(=O)=O)cc2NC(=O)c2cccc(Cl)c2)CC1)c1ccccc1.
What is the InChIKey of 3-chloro-N-[5-methylsulfonyl-2-[4-[(4S)-2-oxo-4-phenylpentyl]piperidin-1-yl]-3-pyridinyl]benzamide?
The InChIKey is GNYSTQGKEFQZIL-FQEVSTJZSA-N. The full InChI is InChI=1S/C29H32ClN3O4S/c1-20(22-7-4-3-5-8-22)15-25(34)16-21-11-13-33(14-12-21)28-27(18-26(19-31-28)38(2,36)37)32-29(35)23-9-6-10-24(30)17-23/h3-10,17-21H,11-16H2,1-2H3,(H,32,35)/t20-/m0/s1.
What are the key properties of 3-chloro-N-[5-methylsulfonyl-2-[4-[(4S)-2-oxo-4-phenylpentyl]piperidin-1-yl]-3-pyridinyl]benzamide?
3-chloro-N-[5-methylsulfonyl-2-[4-[(4S)-2-oxo-4-phenylpentyl]piperidin-1-yl]-3-pyridinyl]benzamide has a molecular weight of 554.11 g/mol, XLogP of 5.76, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[5-methylsulfonyl-2-[4-[(4S)-2-oxo-4-phenylpentyl]piperidin-1-yl]-3-pyridinyl]benzamide is sourced from PubChem (CID 158313477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).