4-[[2-[benzenesulfonyl(propyl)amino]acetyl]-benzylamino]-N-(4-methylphenyl)piperidine-1-carboxamide

C31H38N4O4S — CID 46108884

IUPAC4-[[2-[benzenesulfonyl(propyl)amino]acetyl]-benzylamino]-N-(4-methylphenyl)piperidine-1-carboxamide
SMILESCCCN(CC(=O)N(Cc1ccccc1)C1CCN(C(=O)Nc2ccc(C)cc2)CC1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C31H38N4O4S/c1-3-20-34(40(38,39)29-12-8-5-9-13-29)24-30(36)35(23-26-10-6-4-7-11-26)28-18-21-33(22-19-28)31(37)32-27-16-14-25(2)15-17-27/h4-17,28H,3,18-24H2,1-2H3,(H,32,37)
InChIKeyKJCRVUFAYBPJPG-UHFFFAOYSA-N
MW562.74 g/mol
LogP5.12
Rot. Bonds10

About 4-[[2-[benzenesulfonyl(propyl)amino]acetyl]-benzylamino]-N-(4-methylphenyl)piperidine-1-carboxamide

4-[[2-[benzenesulfonyl(propyl)amino]acetyl]-benzylamino]-N-(4-methylphenyl)piperidine-1-carboxamide (PubChem CID 46108884) has the molecular formula C31H38N4O4S and a molecular weight of 562.74 g/mol. Its IUPAC name is 4-[[2-[benzenesulfonyl(propyl)amino]acetyl]-benzylamino]-N-(4-methylphenyl)piperidine-1-carboxamide.

Molecular Properties

Compound Name4-[[2-[benzenesulfonyl(propyl)amino]acetyl]-benzylamino]-N-(4-methylphenyl)piperidine-1-carboxamide
PubChem CID46108884
Molecular FormulaC31H38N4O4S
Molecular Weight562.74 g/mol
Exact Mass562.26
IUPAC Name4-[[2-[benzenesulfonyl(propyl)amino]acetyl]-benzylamino]-N-(4-methylphenyl)piperidine-1-carboxamide
SMILESCCCN(CC(=O)N(Cc1ccccc1)C1CCN(C(=O)Nc2ccc(C)cc2)CC1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C31H38N4O4S/c1-3-20-34(40(38,39)29-12-8-5-9-13-29)24-30(36)35(23-26-10-6-4-7-11-26)28-18-21-33(22-19-28)31(37)32-27-16-14-25(2)15-17-27/h4-17,28H,3,18-24H2,1-2H3,(H,32,37)
InChIKeyKJCRVUFAYBPJPG-UHFFFAOYSA-N
XLogP5.12
TPSA90.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.74
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[2-[benzenesulfonyl(propyl)amino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-phenylpiperidine-1-carboxamide
CID 42880652
2-[benzenesulfonyl(propyl)amino]-N-benzyl-N-[1-(2-phenylacetyl)piperidin-4-yl]acetamide
CID 46108714
4-[[2-[benzenesulfonyl(propyl)amino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(3-chlorophenyl)piperidine-1-carboxamide
CID 42880651
2-[benzenesulfonyl(propyl)amino]-N-benzyl-N-[1-(2-methoxyacetyl)piperidin-4-yl]acetamide
CID 46108750
N-(1-benzoylpiperidin-4-yl)-N-[(4-chlorophenyl)methyl]-2-[(4-methylphenyl)sulfonyl-propylamino]acetamide
CID 46107971
2-[benzenesulfonyl(propyl)amino]-N-benzyl-N-[1-[(E)-3-phenylprop-2-enoyl]piperidin-4-yl]acetamide
CID 42880683
2-[benzenesulfonyl(propyl)amino]-N-(1-butanoylpiperidin-4-yl)-N-[(3-fluorophenyl)methyl]acetamide
CID 46108362
2-[benzenesulfonyl(propyl)amino]-N-[1-(cyclohexanecarbonyl)piperidin-4-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 46108517
2-[benzenesulfonyl(2-methoxyethyl)amino]-N-[(4-methylphenyl)methyl]-N-[1-(2-methylpropanoyl)piperidin-4-yl]acetamide
CID 46108044
2-[benzenesulfonyl(2-methoxyethyl)amino]-N-[(4-methylphenyl)methyl]-N-[1-(2-phenylbutanoyl)piperidin-4-yl]acetamide
CID 42880610
2-[benzenesulfonyl(propyl)amino]-N-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 46108535
2-[benzenesulfonyl(2-methoxyethyl)amino]-N-[1-[2-(4-methoxyphenyl)acetyl]piperidin-4-yl]-N-[(4-methylphenyl)methyl]acetamide
CID 46108058

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[benzenesulfonyl(propyl)amino]acetyl]-benzylamino]-N-(4-methylphenyl)piperidine-1-carboxamide?
The IUPAC name of 4-[[2-[benzenesulfonyl(propyl)amino]acetyl]-benzylamino]-N-(4-methylphenyl)piperidine-1-carboxamide (CID 46108884) is 4-[[2-[benzenesulfonyl(propyl)amino]acetyl]-benzylamino]-N-(4-methylphenyl)piperidine-1-carboxamide.
What is the SMILES notation for 4-[[2-[benzenesulfonyl(propyl)amino]acetyl]-benzylamino]-N-(4-methylphenyl)piperidine-1-carboxamide?
The canonical SMILES for 4-[[2-[benzenesulfonyl(propyl)amino]acetyl]-benzylamino]-N-(4-methylphenyl)piperidine-1-carboxamide is CCCN(CC(=O)N(Cc1ccccc1)C1CCN(C(=O)Nc2ccc(C)cc2)CC1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 4-[[2-[benzenesulfonyl(propyl)amino]acetyl]-benzylamino]-N-(4-methylphenyl)piperidine-1-carboxamide?
The InChIKey is KJCRVUFAYBPJPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N4O4S/c1-3-20-34(40(38,39)29-12-8-5-9-13-29)24-30(36)35(23-26-10-6-4-7-11-26)28-18-21-33(22-19-28)31(37)32-27-16-14-25(2)15-17-27/h4-17,28H,3,18-24H2,1-2H3,(H,32,37).
What are the key properties of 4-[[2-[benzenesulfonyl(propyl)amino]acetyl]-benzylamino]-N-(4-methylphenyl)piperidine-1-carboxamide?
4-[[2-[benzenesulfonyl(propyl)amino]acetyl]-benzylamino]-N-(4-methylphenyl)piperidine-1-carboxamide has a molecular weight of 562.74 g/mol, XLogP of 5.12, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[benzenesulfonyl(propyl)amino]acetyl]-benzylamino]-N-(4-methylphenyl)piperidine-1-carboxamide is sourced from PubChem (CID 46108884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).