4-[[2-[benzenesulfonyl(propyl)amino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(3-chlorophenyl)piperidine-1-carboxamide

C31H37ClN4O5S — CID 42880651

IUPAC4-[[2-[benzenesulfonyl(propyl)amino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(3-chlorophenyl)piperidine-1-carboxamide
SMILESCCCN(CC(=O)N(Cc1ccc(OC)cc1)C1CCN(C(=O)Nc2cccc(Cl)c2)CC1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C31H37ClN4O5S/c1-3-18-35(42(39,40)29-10-5-4-6-11-29)23-30(37)36(22-24-12-14-28(41-2)15-13-24)27-16-19-34(20-17-27)31(38)33-26-9-7-8-25(32)21-26/h4-15,21,27H,3,16-20,22-23H2,1-2H3,(H,33,38)
InChIKeyNYPQGXBAMJNABY-UHFFFAOYSA-N
MW613.18 g/mol
LogP5.47
Rot. Bonds11

About 4-[[2-[benzenesulfonyl(propyl)amino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(3-chlorophenyl)piperidine-1-carboxamide

4-[[2-[benzenesulfonyl(propyl)amino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(3-chlorophenyl)piperidine-1-carboxamide (PubChem CID 42880651) has the molecular formula C31H37ClN4O5S and a molecular weight of 613.18 g/mol. Its IUPAC name is 4-[[2-[benzenesulfonyl(propyl)amino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(3-chlorophenyl)piperidine-1-carboxamide.

Molecular Properties

Compound Name4-[[2-[benzenesulfonyl(propyl)amino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(3-chlorophenyl)piperidine-1-carboxamide
PubChem CID42880651
Molecular FormulaC31H37ClN4O5S
Molecular Weight613.18 g/mol
Exact Mass612.22
IUPAC Name4-[[2-[benzenesulfonyl(propyl)amino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(3-chlorophenyl)piperidine-1-carboxamide
SMILESCCCN(CC(=O)N(Cc1ccc(OC)cc1)C1CCN(C(=O)Nc2cccc(Cl)c2)CC1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C31H37ClN4O5S/c1-3-18-35(42(39,40)29-10-5-4-6-11-29)23-30(37)36(22-24-12-14-28(41-2)15-13-24)27-16-19-34(20-17-27)31(38)33-26-9-7-8-25(32)21-26/h4-15,21,27H,3,16-20,22-23H2,1-2H3,(H,33,38)
InChIKeyNYPQGXBAMJNABY-UHFFFAOYSA-N
XLogP5.47
TPSA99.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.18
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[2-[benzenesulfonyl(propyl)amino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-phenylpiperidine-1-carboxamide
CID 42880652
4-[[2-[benzenesulfonyl(propyl)amino]acetyl]-benzylamino]-N-(4-methylphenyl)piperidine-1-carboxamide
CID 46108884
2-[benzenesulfonyl(propyl)amino]-N-[1-(cyclohexanecarbonyl)piperidin-4-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 46108517
2-[benzenesulfonyl(propyl)amino]-N-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 46108535
N-(3-chlorophenyl)-4-[[2-[ethylsulfonyl(propyl)amino]acetyl]-[(2-methylphenyl)methyl]amino]piperidine-1-carboxamide
CID 46108926
2-[benzenesulfonyl(propyl)amino]-N-benzyl-N-[1-(2-methoxyacetyl)piperidin-4-yl]acetamide
CID 46108750
2-[benzenesulfonyl(propyl)amino]-N-benzyl-N-[1-(2-phenylacetyl)piperidin-4-yl]acetamide
CID 46108714
2-[benzenesulfonyl(2-methoxyethyl)amino]-N-[1-[2-(4-methoxyphenyl)acetyl]piperidin-4-yl]-N-[(4-methylphenyl)methyl]acetamide
CID 46108058
N-(1-benzoylpiperidin-4-yl)-N-[(4-chlorophenyl)methyl]-2-[(4-methylphenyl)sulfonyl-propylamino]acetamide
CID 46107971
4-[4-[[2-[benzenesulfonyl(propyl)amino]acetyl]amino]phenyl]-N-(4-methoxyphenyl)piperazine-1-carboxamide
CID 42675184
2-[benzenesulfonyl(propyl)amino]-N-(1-butanoylpiperidin-4-yl)-N-[(3-fluorophenyl)methyl]acetamide
CID 46108362
2-[benzenesulfonyl(propyl)amino]-N-benzyl-N-[1-[(E)-3-phenylprop-2-enoyl]piperidin-4-yl]acetamide
CID 42880683

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[benzenesulfonyl(propyl)amino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(3-chlorophenyl)piperidine-1-carboxamide?
The IUPAC name of 4-[[2-[benzenesulfonyl(propyl)amino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(3-chlorophenyl)piperidine-1-carboxamide (CID 42880651) is 4-[[2-[benzenesulfonyl(propyl)amino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(3-chlorophenyl)piperidine-1-carboxamide.
What is the SMILES notation for 4-[[2-[benzenesulfonyl(propyl)amino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(3-chlorophenyl)piperidine-1-carboxamide?
The canonical SMILES for 4-[[2-[benzenesulfonyl(propyl)amino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(3-chlorophenyl)piperidine-1-carboxamide is CCCN(CC(=O)N(Cc1ccc(OC)cc1)C1CCN(C(=O)Nc2cccc(Cl)c2)CC1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 4-[[2-[benzenesulfonyl(propyl)amino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(3-chlorophenyl)piperidine-1-carboxamide?
The InChIKey is NYPQGXBAMJNABY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37ClN4O5S/c1-3-18-35(42(39,40)29-10-5-4-6-11-29)23-30(37)36(22-24-12-14-28(41-2)15-13-24)27-16-19-34(20-17-27)31(38)33-26-9-7-8-25(32)21-26/h4-15,21,27H,3,16-20,22-23H2,1-2H3,(H,33,38).
What are the key properties of 4-[[2-[benzenesulfonyl(propyl)amino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(3-chlorophenyl)piperidine-1-carboxamide?
4-[[2-[benzenesulfonyl(propyl)amino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(3-chlorophenyl)piperidine-1-carboxamide has a molecular weight of 613.18 g/mol, XLogP of 5.47, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[benzenesulfonyl(propyl)amino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(3-chlorophenyl)piperidine-1-carboxamide is sourced from PubChem (CID 42880651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).