N-(1-benzoylpiperidin-4-yl)-N-[(4-chlorophenyl)methyl]-2-[(4-methylphenyl)sulfonyl-propylamino]acetamide

C31H36ClN3O4S — CID 46107971

IUPACN-(1-benzoylpiperidin-4-yl)-N-[(4-chlorophenyl)methyl]-2-[(4-methylphenyl)sulfonyl-propylamino]acetamide
SMILESCCCN(CC(=O)N(Cc1ccc(Cl)cc1)C1CCN(C(=O)c2ccccc2)CC1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C31H36ClN3O4S/c1-3-19-34(40(38,39)29-15-9-24(2)10-16-29)23-30(36)35(22-25-11-13-27(32)14-12-25)28-17-20-33(21-18-28)31(37)26-7-5-4-6-8-26/h4-16,28H,3,17-23H2,1-2H3
InChIKeyFEFIJMKGGQHQEV-UHFFFAOYSA-N
MW582.17 g/mol
LogP5.38
Rot. Bonds10

About N-(1-benzoylpiperidin-4-yl)-N-[(4-chlorophenyl)methyl]-2-[(4-methylphenyl)sulfonyl-propylamino]acetamide

N-(1-benzoylpiperidin-4-yl)-N-[(4-chlorophenyl)methyl]-2-[(4-methylphenyl)sulfonyl-propylamino]acetamide (PubChem CID 46107971) has the molecular formula C31H36ClN3O4S and a molecular weight of 582.17 g/mol. Its IUPAC name is N-(1-benzoylpiperidin-4-yl)-N-[(4-chlorophenyl)methyl]-2-[(4-methylphenyl)sulfonyl-propylamino]acetamide.

Molecular Properties

Compound NameN-(1-benzoylpiperidin-4-yl)-N-[(4-chlorophenyl)methyl]-2-[(4-methylphenyl)sulfonyl-propylamino]acetamide
PubChem CID46107971
Molecular FormulaC31H36ClN3O4S
Molecular Weight582.17 g/mol
Exact Mass581.21
IUPAC NameN-(1-benzoylpiperidin-4-yl)-N-[(4-chlorophenyl)methyl]-2-[(4-methylphenyl)sulfonyl-propylamino]acetamide
SMILESCCCN(CC(=O)N(Cc1ccc(Cl)cc1)C1CCN(C(=O)c2ccccc2)CC1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C31H36ClN3O4S/c1-3-19-34(40(38,39)29-15-9-24(2)10-16-29)23-30(36)35(22-25-11-13-27(32)14-12-25)28-17-20-33(21-18-28)31(37)26-7-5-4-6-8-26/h4-16,28H,3,17-23H2,1-2H3
InChIKeyFEFIJMKGGQHQEV-UHFFFAOYSA-N
XLogP5.38
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.17
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(1-benzoylpiperidin-4-yl)-N-[(4-chlorophenyl)methyl]-2-[(4-methylphenyl)sulfonyl-propylamino]acetamide?
The IUPAC name of N-(1-benzoylpiperidin-4-yl)-N-[(4-chlorophenyl)methyl]-2-[(4-methylphenyl)sulfonyl-propylamino]acetamide (CID 46107971) is N-(1-benzoylpiperidin-4-yl)-N-[(4-chlorophenyl)methyl]-2-[(4-methylphenyl)sulfonyl-propylamino]acetamide.
What is the SMILES notation for N-(1-benzoylpiperidin-4-yl)-N-[(4-chlorophenyl)methyl]-2-[(4-methylphenyl)sulfonyl-propylamino]acetamide?
The canonical SMILES for N-(1-benzoylpiperidin-4-yl)-N-[(4-chlorophenyl)methyl]-2-[(4-methylphenyl)sulfonyl-propylamino]acetamide is CCCN(CC(=O)N(Cc1ccc(Cl)cc1)C1CCN(C(=O)c2ccccc2)CC1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N-(1-benzoylpiperidin-4-yl)-N-[(4-chlorophenyl)methyl]-2-[(4-methylphenyl)sulfonyl-propylamino]acetamide?
The InChIKey is FEFIJMKGGQHQEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36ClN3O4S/c1-3-19-34(40(38,39)29-15-9-24(2)10-16-29)23-30(36)35(22-25-11-13-27(32)14-12-25)28-17-20-33(21-18-28)31(37)26-7-5-4-6-8-26/h4-16,28H,3,17-23H2,1-2H3.
What are the key properties of N-(1-benzoylpiperidin-4-yl)-N-[(4-chlorophenyl)methyl]-2-[(4-methylphenyl)sulfonyl-propylamino]acetamide?
N-(1-benzoylpiperidin-4-yl)-N-[(4-chlorophenyl)methyl]-2-[(4-methylphenyl)sulfonyl-propylamino]acetamide has a molecular weight of 582.17 g/mol, XLogP of 5.38, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzoylpiperidin-4-yl)-N-[(4-chlorophenyl)methyl]-2-[(4-methylphenyl)sulfonyl-propylamino]acetamide is sourced from PubChem (CID 46107971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).