2-[benzenesulfonyl(propyl)amino]-N-(1-butanoylpiperidin-4-yl)-N-[(3-fluorophenyl)methyl]acetamide

C27H36FN3O4S — CID 46108362

IUPAC2-[benzenesulfonyl(propyl)amino]-N-(1-butanoylpiperidin-4-yl)-N-[(3-fluorophenyl)methyl]acetamide
SMILESCCCC(=O)N1CCC(N(Cc2cccc(F)c2)C(=O)CN(CCC)S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C27H36FN3O4S/c1-3-9-26(32)29-17-14-24(15-18-29)31(20-22-10-8-11-23(28)19-22)27(33)21-30(16-4-2)36(34,35)25-12-6-5-7-13-25/h5-8,10-13,19,24H,3-4,9,14-18,20-21H2,1-2H3
InChIKeyLDLJVCYYJKQOBP-UHFFFAOYSA-N
MW517.67 g/mol
LogP4.05
Rot. Bonds11

About 2-[benzenesulfonyl(propyl)amino]-N-(1-butanoylpiperidin-4-yl)-N-[(3-fluorophenyl)methyl]acetamide

2-[benzenesulfonyl(propyl)amino]-N-(1-butanoylpiperidin-4-yl)-N-[(3-fluorophenyl)methyl]acetamide (PubChem CID 46108362) has the molecular formula C27H36FN3O4S and a molecular weight of 517.67 g/mol. Its IUPAC name is 2-[benzenesulfonyl(propyl)amino]-N-(1-butanoylpiperidin-4-yl)-N-[(3-fluorophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[benzenesulfonyl(propyl)amino]-N-(1-butanoylpiperidin-4-yl)-N-[(3-fluorophenyl)methyl]acetamide
PubChem CID46108362
Molecular FormulaC27H36FN3O4S
Molecular Weight517.67 g/mol
Exact Mass517.24
IUPAC Name2-[benzenesulfonyl(propyl)amino]-N-(1-butanoylpiperidin-4-yl)-N-[(3-fluorophenyl)methyl]acetamide
SMILESCCCC(=O)N1CCC(N(Cc2cccc(F)c2)C(=O)CN(CCC)S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C27H36FN3O4S/c1-3-9-26(32)29-17-14-24(15-18-29)31(20-22-10-8-11-23(28)19-22)27(33)21-30(16-4-2)36(34,35)25-12-6-5-7-13-25/h5-8,10-13,19,24H,3-4,9,14-18,20-21H2,1-2H3
InChIKeyLDLJVCYYJKQOBP-UHFFFAOYSA-N
XLogP4.05
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.67
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[benzenesulfonyl(propyl)amino]-N-[(3-fluorophenyl)methyl]-N-[1-(thiophene-2-carbonyl)piperidin-4-yl]acetamide
CID 46108379
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
2-[benzenesulfonyl(propyl)amino]-N-benzyl-N-[1-[(E)-3-phenylprop-2-enoyl]piperidin-4-yl]acetamide
CID 42880683
ethyl 4-[4-[[2-[ethylsulfonyl(2-methoxyethyl)amino]acetyl]-[(3-fluorophenyl)methyl]amino]piperidin-1-yl]-4-oxobutanoate
CID 46108834
4-[[2-[benzenesulfonyl(propyl)amino]acetyl]-benzylamino]-N-(4-methylphenyl)piperidine-1-carboxamide
CID 46108884
N-[(4-fluorophenyl)methyl]-N-[1-(2-phenylacetyl)piperidin-4-yl]-2-[propyl(propylsulfonyl)amino]acetamide
CID 42880687
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-(3-fluorobenzoyl)piperidin-4-yl]-N-[(4-methylphenyl)methyl]acetamide
CID 46108060
N-[1-[(2R)-2-chloropropanoyl]piperidin-4-yl]-2-[ethylsulfonyl(2-methoxyethyl)amino]-N-[(3-fluorophenyl)methyl]acetamide
CID 93016444
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

Frequently Asked Questions

What is the IUPAC name of 2-[benzenesulfonyl(propyl)amino]-N-(1-butanoylpiperidin-4-yl)-N-[(3-fluorophenyl)methyl]acetamide?
The IUPAC name of 2-[benzenesulfonyl(propyl)amino]-N-(1-butanoylpiperidin-4-yl)-N-[(3-fluorophenyl)methyl]acetamide (CID 46108362) is 2-[benzenesulfonyl(propyl)amino]-N-(1-butanoylpiperidin-4-yl)-N-[(3-fluorophenyl)methyl]acetamide.
What is the SMILES notation for 2-[benzenesulfonyl(propyl)amino]-N-(1-butanoylpiperidin-4-yl)-N-[(3-fluorophenyl)methyl]acetamide?
The canonical SMILES for 2-[benzenesulfonyl(propyl)amino]-N-(1-butanoylpiperidin-4-yl)-N-[(3-fluorophenyl)methyl]acetamide is CCCC(=O)N1CCC(N(Cc2cccc(F)c2)C(=O)CN(CCC)S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of 2-[benzenesulfonyl(propyl)amino]-N-(1-butanoylpiperidin-4-yl)-N-[(3-fluorophenyl)methyl]acetamide?
The InChIKey is LDLJVCYYJKQOBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36FN3O4S/c1-3-9-26(32)29-17-14-24(15-18-29)31(20-22-10-8-11-23(28)19-22)27(33)21-30(16-4-2)36(34,35)25-12-6-5-7-13-25/h5-8,10-13,19,24H,3-4,9,14-18,20-21H2,1-2H3.
What are the key properties of 2-[benzenesulfonyl(propyl)amino]-N-(1-butanoylpiperidin-4-yl)-N-[(3-fluorophenyl)methyl]acetamide?
2-[benzenesulfonyl(propyl)amino]-N-(1-butanoylpiperidin-4-yl)-N-[(3-fluorophenyl)methyl]acetamide has a molecular weight of 517.67 g/mol, XLogP of 4.05, 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-(1-butanoylpiperidin-4-yl)-N-[(3-fluorophenyl)methyl]acetamide is sourced from PubChem (CID 46108362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).