2-[cyclopropyl-(4-methylphenyl)sulfonylamino]-N-[(4-fluorophenyl)methyl]-N-[1-(2-methylbenzoyl)piperidin-4-yl]acetamide

C32H36FN3O4S — CID 46108332

IUPAC2-[cyclopropyl-(4-methylphenyl)sulfonylamino]-N-[(4-fluorophenyl)methyl]-N-[1-(2-methylbenzoyl)piperidin-4-yl]acetamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(F)cc2)C2CCN(C(=O)c3ccccc3C)CC2)C2CC2)cc1
InChIInChI=1S/C32H36FN3O4S/c1-23-7-15-29(16-8-23)41(39,40)36(28-13-14-28)22-31(37)35(21-25-9-11-26(33)12-10-25)27-17-19-34(20-18-27)32(38)30-6-4-3-5-24(30)2/h3-12,15-16,27-28H,13-14,17-22H2,1-2H3
InChIKeyBAVVGDYFZFGJLN-UHFFFAOYSA-N
MW577.72 g/mol
LogP4.93
Rot. Bonds9

About 2-[cyclopropyl-(4-methylphenyl)sulfonylamino]-N-[(4-fluorophenyl)methyl]-N-[1-(2-methylbenzoyl)piperidin-4-yl]acetamide

2-[cyclopropyl-(4-methylphenyl)sulfonylamino]-N-[(4-fluorophenyl)methyl]-N-[1-(2-methylbenzoyl)piperidin-4-yl]acetamide (PubChem CID 46108332) has the molecular formula C32H36FN3O4S and a molecular weight of 577.72 g/mol. Its IUPAC name is 2-[cyclopropyl-(4-methylphenyl)sulfonylamino]-N-[(4-fluorophenyl)methyl]-N-[1-(2-methylbenzoyl)piperidin-4-yl]acetamide.

Molecular Properties

Compound Name2-[cyclopropyl-(4-methylphenyl)sulfonylamino]-N-[(4-fluorophenyl)methyl]-N-[1-(2-methylbenzoyl)piperidin-4-yl]acetamide
PubChem CID46108332
Molecular FormulaC32H36FN3O4S
Molecular Weight577.72 g/mol
Exact Mass577.24
IUPAC Name2-[cyclopropyl-(4-methylphenyl)sulfonylamino]-N-[(4-fluorophenyl)methyl]-N-[1-(2-methylbenzoyl)piperidin-4-yl]acetamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(F)cc2)C2CCN(C(=O)c3ccccc3C)CC2)C2CC2)cc1
InChIInChI=1S/C32H36FN3O4S/c1-23-7-15-29(16-8-23)41(39,40)36(28-13-14-28)22-31(37)35(21-25-9-11-26(33)12-10-25)27-17-19-34(20-18-27)32(38)30-6-4-3-5-24(30)2/h3-12,15-16,27-28H,13-14,17-22H2,1-2H3
InChIKeyBAVVGDYFZFGJLN-UHFFFAOYSA-N
XLogP4.93
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.72
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[cyclopropyl-(4-methylphenyl)sulfonylamino]-N-[(4-fluorophenyl)methyl]-N-[1-(2-phenylsulfanylacetyl)piperidin-4-yl]acetamide
CID 46108351
2-[cyclopropyl-(4-methylphenyl)sulfonylamino]-N-[(4-fluorophenyl)methyl]-N-[1-(2-phenylmethoxyacetyl)piperidin-4-yl]acetamide
CID 46108349
4-[[2-[cyclopropyl-(4-methylphenyl)sulfonylamino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-(3-fluorophenyl)piperidine-1-carboxamide
CID 46108452
2-[benzenesulfonyl(2-methoxyethyl)amino]-N-[1-(3-fluorobenzoyl)piperidin-4-yl]-N-[(4-methylphenyl)methyl]acetamide
CID 46108060
N-(1-benzoylpiperidin-4-yl)-N-[(4-chlorophenyl)methyl]-2-[(4-methylphenyl)sulfonyl-propylamino]acetamide
CID 46107971
N-cyclopropyl-N-[(4-fluorophenyl)methyl]-2-(4-methylphenyl)acetamide
CID 78814100
2-[cyclohexyl-(4-fluorophenyl)sulfonylamino]-N-cyclopropyl-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 1057735
2-[ethylsulfonyl(2-methylpropyl)amino]-N-[(4-methylphenyl)methyl]-N-[1-(naphthalene-1-carbonyl)piperidin-4-yl]acetamide
CID 46108570
2-(4-fluorophenyl)-1-[4-(2-methylbenzoyl)piperazin-1-yl]ethanone
CID 35371198
N-[(4-chlorophenyl)methyl]-4-methyl-N-[2-(4-methylpiperidine-1-carbonyl)phenyl]benzenesulfonamide
CID 1000666
ethyl 2-[cyclopropyl-(4-methylphenyl)sulfonylamino]acetate
CID 61384357
(2-methylphenyl)-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone
CID 1075998

Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropyl-(4-methylphenyl)sulfonylamino]-N-[(4-fluorophenyl)methyl]-N-[1-(2-methylbenzoyl)piperidin-4-yl]acetamide?
The IUPAC name of 2-[cyclopropyl-(4-methylphenyl)sulfonylamino]-N-[(4-fluorophenyl)methyl]-N-[1-(2-methylbenzoyl)piperidin-4-yl]acetamide (CID 46108332) is 2-[cyclopropyl-(4-methylphenyl)sulfonylamino]-N-[(4-fluorophenyl)methyl]-N-[1-(2-methylbenzoyl)piperidin-4-yl]acetamide.
What is the SMILES notation for 2-[cyclopropyl-(4-methylphenyl)sulfonylamino]-N-[(4-fluorophenyl)methyl]-N-[1-(2-methylbenzoyl)piperidin-4-yl]acetamide?
The canonical SMILES for 2-[cyclopropyl-(4-methylphenyl)sulfonylamino]-N-[(4-fluorophenyl)methyl]-N-[1-(2-methylbenzoyl)piperidin-4-yl]acetamide is Cc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(F)cc2)C2CCN(C(=O)c3ccccc3C)CC2)C2CC2)cc1.
What is the InChIKey of 2-[cyclopropyl-(4-methylphenyl)sulfonylamino]-N-[(4-fluorophenyl)methyl]-N-[1-(2-methylbenzoyl)piperidin-4-yl]acetamide?
The InChIKey is BAVVGDYFZFGJLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36FN3O4S/c1-23-7-15-29(16-8-23)41(39,40)36(28-13-14-28)22-31(37)35(21-25-9-11-26(33)12-10-25)27-17-19-34(20-18-27)32(38)30-6-4-3-5-24(30)2/h3-12,15-16,27-28H,13-14,17-22H2,1-2H3.
What are the key properties of 2-[cyclopropyl-(4-methylphenyl)sulfonylamino]-N-[(4-fluorophenyl)methyl]-N-[1-(2-methylbenzoyl)piperidin-4-yl]acetamide?
2-[cyclopropyl-(4-methylphenyl)sulfonylamino]-N-[(4-fluorophenyl)methyl]-N-[1-(2-methylbenzoyl)piperidin-4-yl]acetamide has a molecular weight of 577.72 g/mol, XLogP of 4.93, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopropyl-(4-methylphenyl)sulfonylamino]-N-[(4-fluorophenyl)methyl]-N-[1-(2-methylbenzoyl)piperidin-4-yl]acetamide is sourced from PubChem (CID 46108332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).