2-[benzenesulfonyl(propyl)amino]-N-benzyl-N-[1-[(E)-3-phenylprop-2-enoyl]piperidin-4-yl]acetamide

C32H37N3O4S — CID 42880683

IUPAC2-[benzenesulfonyl(propyl)amino]-N-benzyl-N-[1-[(E)-3-phenylprop-2-enoyl]piperidin-4-yl]acetamide
SMILESCCCN(CC(=O)N(Cc1ccccc1)C1CCN(C(=O)/C=C/c2ccccc2)CC1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C32H37N3O4S/c1-2-22-34(40(38,39)30-16-10-5-11-17-30)26-32(37)35(25-28-14-8-4-9-15-28)29-20-23-33(24-21-29)31(36)19-18-27-12-6-3-7-13-27/h3-19,29H,2,20-26H2,1H3/b19-18+
InChIKeyFKYKXLQURJMPKM-VHEBQXMUSA-N
MW559.73 g/mol
LogP4.82
Rot. Bonds11

About 2-[benzenesulfonyl(propyl)amino]-N-benzyl-N-[1-[(E)-3-phenylprop-2-enoyl]piperidin-4-yl]acetamide

2-[benzenesulfonyl(propyl)amino]-N-benzyl-N-[1-[(E)-3-phenylprop-2-enoyl]piperidin-4-yl]acetamide (PubChem CID 42880683) has the molecular formula C32H37N3O4S and a molecular weight of 559.73 g/mol. Its IUPAC name is 2-[benzenesulfonyl(propyl)amino]-N-benzyl-N-[1-[(E)-3-phenylprop-2-enoyl]piperidin-4-yl]acetamide.

Molecular Properties

Compound Name2-[benzenesulfonyl(propyl)amino]-N-benzyl-N-[1-[(E)-3-phenylprop-2-enoyl]piperidin-4-yl]acetamide
PubChem CID42880683
Molecular FormulaC32H37N3O4S
Molecular Weight559.73 g/mol
Exact Mass559.25
IUPAC Name2-[benzenesulfonyl(propyl)amino]-N-benzyl-N-[1-[(E)-3-phenylprop-2-enoyl]piperidin-4-yl]acetamide
SMILESCCCN(CC(=O)N(Cc1ccccc1)C1CCN(C(=O)/C=C/c2ccccc2)CC1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C32H37N3O4S/c1-2-22-34(40(38,39)30-16-10-5-11-17-30)26-32(37)35(25-28-14-8-4-9-15-28)29-20-23-33(24-21-29)31(36)19-18-27-12-6-3-7-13-27/h3-19,29H,2,20-26H2,1H3/b19-18+
InChIKeyFKYKXLQURJMPKM-VHEBQXMUSA-N
XLogP4.82
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.73
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[benzenesulfonyl(propyl)amino]-N-benzyl-N-[1-(2-phenylacetyl)piperidin-4-yl]acetamide
CID 46108714
2-[benzenesulfonyl(propyl)amino]-N-benzyl-N-[1-(2-methoxyacetyl)piperidin-4-yl]acetamide
CID 46108750
4-[[2-[benzenesulfonyl(propyl)amino]acetyl]-benzylamino]-N-(4-methylphenyl)piperidine-1-carboxamide
CID 46108884
2-[benzenesulfonyl(propyl)amino]-N-(1-butanoylpiperidin-4-yl)-N-[(3-fluorophenyl)methyl]acetamide
CID 46108362
2-[benzenesulfonyl(propyl)amino]-N-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 46108535
2-[benzenesulfonyl(propyl)amino]-N-[1-(cyclohexanecarbonyl)piperidin-4-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 46108517
4-[[2-[benzenesulfonyl(propyl)amino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-phenylpiperidine-1-carboxamide
CID 42880652
N-[(4-fluorophenyl)methyl]-N-[1-(2-phenylacetyl)piperidin-4-yl]-2-[propyl(propylsulfonyl)amino]acetamide
CID 42880687
N-(1-benzoylpiperidin-4-yl)-N-[(4-chlorophenyl)methyl]-2-[(4-methylphenyl)sulfonyl-propylamino]acetamide
CID 46107971
2-[benzenesulfonyl(propyl)amino]-N-[(3-fluorophenyl)methyl]-N-[1-(thiophene-2-carbonyl)piperidin-4-yl]acetamide
CID 46108379
2-[benzenesulfonyl(2-methoxyethyl)amino]-N-[1-[2-(4-methoxyphenyl)acetyl]piperidin-4-yl]-N-[(4-methylphenyl)methyl]acetamide
CID 46108058
4-[[2-[benzenesulfonyl(propyl)amino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(3-chlorophenyl)piperidine-1-carboxamide
CID 42880651

Frequently Asked Questions

What is the IUPAC name of 2-[benzenesulfonyl(propyl)amino]-N-benzyl-N-[1-[(E)-3-phenylprop-2-enoyl]piperidin-4-yl]acetamide?
The IUPAC name of 2-[benzenesulfonyl(propyl)amino]-N-benzyl-N-[1-[(E)-3-phenylprop-2-enoyl]piperidin-4-yl]acetamide (CID 42880683) is 2-[benzenesulfonyl(propyl)amino]-N-benzyl-N-[1-[(E)-3-phenylprop-2-enoyl]piperidin-4-yl]acetamide.
What is the SMILES notation for 2-[benzenesulfonyl(propyl)amino]-N-benzyl-N-[1-[(E)-3-phenylprop-2-enoyl]piperidin-4-yl]acetamide?
The canonical SMILES for 2-[benzenesulfonyl(propyl)amino]-N-benzyl-N-[1-[(E)-3-phenylprop-2-enoyl]piperidin-4-yl]acetamide is CCCN(CC(=O)N(Cc1ccccc1)C1CCN(C(=O)/C=C/c2ccccc2)CC1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[benzenesulfonyl(propyl)amino]-N-benzyl-N-[1-[(E)-3-phenylprop-2-enoyl]piperidin-4-yl]acetamide?
The InChIKey is FKYKXLQURJMPKM-VHEBQXMUSA-N. The full InChI is InChI=1S/C32H37N3O4S/c1-2-22-34(40(38,39)30-16-10-5-11-17-30)26-32(37)35(25-28-14-8-4-9-15-28)29-20-23-33(24-21-29)31(36)19-18-27-12-6-3-7-13-27/h3-19,29H,2,20-26H2,1H3/b19-18+.
What are the key properties of 2-[benzenesulfonyl(propyl)amino]-N-benzyl-N-[1-[(E)-3-phenylprop-2-enoyl]piperidin-4-yl]acetamide?
2-[benzenesulfonyl(propyl)amino]-N-benzyl-N-[1-[(E)-3-phenylprop-2-enoyl]piperidin-4-yl]acetamide has a molecular weight of 559.73 g/mol, XLogP of 4.82, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzenesulfonyl(propyl)amino]-N-benzyl-N-[1-[(E)-3-phenylprop-2-enoyl]piperidin-4-yl]acetamide is sourced from PubChem (CID 42880683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).