2-[benzenesulfonyl(2-methoxyethyl)amino]-N-[1-(3-fluorobenzoyl)piperidin-4-yl]-N-[(4-methylphenyl)methyl]acetamide

C31H36FN3O5S — CID 46108060

IUPAC2-[benzenesulfonyl(2-methoxyethyl)amino]-N-[1-(3-fluorobenzoyl)piperidin-4-yl]-N-[(4-methylphenyl)methyl]acetamide
SMILESCOCCN(CC(=O)N(Cc1ccc(C)cc1)C1CCN(C(=O)c2cccc(F)c2)CC1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C31H36FN3O5S/c1-24-11-13-25(14-12-24)22-35(28-15-17-33(18-16-28)31(37)26-7-6-8-27(32)21-26)30(36)23-34(19-20-40-2)41(38,39)29-9-4-3-5-10-29/h3-14,21,28H,15-20,22-23H2,1-2H3
InChIKeyYZKUYHMHXVXTPJ-UHFFFAOYSA-N
MW581.71 g/mol
LogP4.10
Rot. Bonds11

About 2-[benzenesulfonyl(2-methoxyethyl)amino]-N-[1-(3-fluorobenzoyl)piperidin-4-yl]-N-[(4-methylphenyl)methyl]acetamide

2-[benzenesulfonyl(2-methoxyethyl)amino]-N-[1-(3-fluorobenzoyl)piperidin-4-yl]-N-[(4-methylphenyl)methyl]acetamide (PubChem CID 46108060) has the molecular formula C31H36FN3O5S and a molecular weight of 581.71 g/mol. Its IUPAC name is 2-[benzenesulfonyl(2-methoxyethyl)amino]-N-[1-(3-fluorobenzoyl)piperidin-4-yl]-N-[(4-methylphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[benzenesulfonyl(2-methoxyethyl)amino]-N-[1-(3-fluorobenzoyl)piperidin-4-yl]-N-[(4-methylphenyl)methyl]acetamide
PubChem CID46108060
Molecular FormulaC31H36FN3O5S
Molecular Weight581.71 g/mol
Exact Mass581.24
IUPAC Name2-[benzenesulfonyl(2-methoxyethyl)amino]-N-[1-(3-fluorobenzoyl)piperidin-4-yl]-N-[(4-methylphenyl)methyl]acetamide
SMILESCOCCN(CC(=O)N(Cc1ccc(C)cc1)C1CCN(C(=O)c2cccc(F)c2)CC1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C31H36FN3O5S/c1-24-11-13-25(14-12-24)22-35(28-15-17-33(18-16-28)31(37)26-7-6-8-27(32)21-26)30(36)23-34(19-20-40-2)41(38,39)29-9-4-3-5-10-29/h3-14,21,28H,15-20,22-23H2,1-2H3
InChIKeyYZKUYHMHXVXTPJ-UHFFFAOYSA-N
XLogP4.10
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.71
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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-[1-[2-(4-methoxyphenyl)acetyl]piperidin-4-yl]-N-[(4-methylphenyl)methyl]acetamide
CID 46108058
2-[benzenesulfonyl(2-methoxyethyl)amino]-N-[(4-methylphenyl)methyl]-N-[1-(2-phenylbutanoyl)piperidin-4-yl]acetamide
CID 42880610
N-(1-benzoylpiperidin-4-yl)-N-[(4-chlorophenyl)methyl]-2-[(4-methylphenyl)sulfonyl-propylamino]acetamide
CID 46107971
N-[1-(4-butylbenzoyl)piperidin-4-yl]-2-[ethylsulfonyl(2-methoxyethyl)amino]-N-[(3-fluorophenyl)methyl]acetamide
CID 42880726
2-[benzenesulfonyl(propyl)amino]-N-(1-butanoylpiperidin-4-yl)-N-[(3-fluorophenyl)methyl]acetamide
CID 46108362
2-[benzenesulfonyl(propyl)amino]-N-[(3-fluorophenyl)methyl]-N-[1-(thiophene-2-carbonyl)piperidin-4-yl]acetamide
CID 46108379
2-[ethylsulfonyl(2-methoxyethyl)amino]-N-[(3-fluorophenyl)methyl]-N-[1-(furan-2-carbonyl)piperidin-4-yl]acetamide
CID 42880718
2-[cyclopropyl-(4-methylphenyl)sulfonylamino]-N-[(4-fluorophenyl)methyl]-N-[1-(2-methylbenzoyl)piperidin-4-yl]acetamide
CID 46108332
2-[benzenesulfonyl(propyl)amino]-N-benzyl-N-[1-(2-methoxyacetyl)piperidin-4-yl]acetamide
CID 46108750
ethyl 4-[4-[[2-[ethylsulfonyl(2-methoxyethyl)amino]acetyl]-[(3-fluorophenyl)methyl]amino]piperidin-1-yl]-4-oxobutanoate
CID 46108834
N-cyclopropyl-2-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-N-[(4-methylphenyl)methyl]acetamide
CID 78898198

Frequently Asked Questions

What is the IUPAC name of 2-[benzenesulfonyl(2-methoxyethyl)amino]-N-[1-(3-fluorobenzoyl)piperidin-4-yl]-N-[(4-methylphenyl)methyl]acetamide?
The IUPAC name of 2-[benzenesulfonyl(2-methoxyethyl)amino]-N-[1-(3-fluorobenzoyl)piperidin-4-yl]-N-[(4-methylphenyl)methyl]acetamide (CID 46108060) is 2-[benzenesulfonyl(2-methoxyethyl)amino]-N-[1-(3-fluorobenzoyl)piperidin-4-yl]-N-[(4-methylphenyl)methyl]acetamide.
What is the SMILES notation for 2-[benzenesulfonyl(2-methoxyethyl)amino]-N-[1-(3-fluorobenzoyl)piperidin-4-yl]-N-[(4-methylphenyl)methyl]acetamide?
The canonical SMILES for 2-[benzenesulfonyl(2-methoxyethyl)amino]-N-[1-(3-fluorobenzoyl)piperidin-4-yl]-N-[(4-methylphenyl)methyl]acetamide is COCCN(CC(=O)N(Cc1ccc(C)cc1)C1CCN(C(=O)c2cccc(F)c2)CC1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[benzenesulfonyl(2-methoxyethyl)amino]-N-[1-(3-fluorobenzoyl)piperidin-4-yl]-N-[(4-methylphenyl)methyl]acetamide?
The InChIKey is YZKUYHMHXVXTPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36FN3O5S/c1-24-11-13-25(14-12-24)22-35(28-15-17-33(18-16-28)31(37)26-7-6-8-27(32)21-26)30(36)23-34(19-20-40-2)41(38,39)29-9-4-3-5-10-29/h3-14,21,28H,15-20,22-23H2,1-2H3.
What are the key properties of 2-[benzenesulfonyl(2-methoxyethyl)amino]-N-[1-(3-fluorobenzoyl)piperidin-4-yl]-N-[(4-methylphenyl)methyl]acetamide?
2-[benzenesulfonyl(2-methoxyethyl)amino]-N-[1-(3-fluorobenzoyl)piperidin-4-yl]-N-[(4-methylphenyl)methyl]acetamide has a molecular weight of 581.71 g/mol, XLogP of 4.10, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzenesulfonyl(2-methoxyethyl)amino]-N-[1-(3-fluorobenzoyl)piperidin-4-yl]-N-[(4-methylphenyl)methyl]acetamide is sourced from PubChem (CID 46108060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).