1-(benzenesulfonyl)-N-[4-[(4-fluorobenzoyl)-[(3-methylphenyl)methyl]amino]cyclohexyl]piperidine-4-carboxamide

C33H38FN3O4S — CID 46105734

IUPAC1-(benzenesulfonyl)-N-[4-[(4-fluorobenzoyl)-[(3-methylphenyl)methyl]amino]cyclohexyl]piperidine-4-carboxamide
SMILESCc1cccc(CN(C(=O)c2ccc(F)cc2)C2CCC(NC(=O)C3CCN(S(=O)(=O)c4ccccc4)CC3)CC2)c1
InChIInChI=1S/C33H38FN3O4S/c1-24-6-5-7-25(22-24)23-37(33(39)27-10-12-28(34)13-11-27)30-16-14-29(15-17-30)35-32(38)26-18-20-36(21-19-26)42(40,41)31-8-3-2-4-9-31/h2-13,22,26,29-30H,14-21,23H2,1H3,(H,35,38)
InChIKeyFIGMKBRBDLWBNP-UHFFFAOYSA-N
MW591.75 g/mol
LogP5.30
Rot. Bonds8

About 1-(benzenesulfonyl)-N-[4-[(4-fluorobenzoyl)-[(3-methylphenyl)methyl]amino]cyclohexyl]piperidine-4-carboxamide

1-(benzenesulfonyl)-N-[4-[(4-fluorobenzoyl)-[(3-methylphenyl)methyl]amino]cyclohexyl]piperidine-4-carboxamide (PubChem CID 46105734) has the molecular formula C33H38FN3O4S and a molecular weight of 591.75 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-N-[4-[(4-fluorobenzoyl)-[(3-methylphenyl)methyl]amino]cyclohexyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(benzenesulfonyl)-N-[4-[(4-fluorobenzoyl)-[(3-methylphenyl)methyl]amino]cyclohexyl]piperidine-4-carboxamide
PubChem CID46105734
Molecular FormulaC33H38FN3O4S
Molecular Weight591.75 g/mol
Exact Mass591.26
IUPAC Name1-(benzenesulfonyl)-N-[4-[(4-fluorobenzoyl)-[(3-methylphenyl)methyl]amino]cyclohexyl]piperidine-4-carboxamide
SMILESCc1cccc(CN(C(=O)c2ccc(F)cc2)C2CCC(NC(=O)C3CCN(S(=O)(=O)c4ccccc4)CC3)CC2)c1
InChIInChI=1S/C33H38FN3O4S/c1-24-6-5-7-25(22-24)23-37(33(39)27-10-12-28(34)13-11-27)30-16-14-29(15-17-30)35-32(38)26-18-20-36(21-19-26)42(40,41)31-8-3-2-4-9-31/h2-13,22,26,29-30H,14-21,23H2,1H3,(H,35,38)
InChIKeyFIGMKBRBDLWBNP-UHFFFAOYSA-N
XLogP5.30
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.75
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-chlorobenzoyl)-N-[4-[(4-fluorobenzoyl)-[(3-methylphenyl)methyl]amino]cyclohexyl]piperidine-4-carboxamide
CID 46105688
N-[4-[(4-fluorobenzoyl)-[(3-methylphenyl)methyl]amino]cyclohexyl]-1-(furan-2-carbonyl)piperidine-4-carboxamide
CID 46105694
N-[4-[(4-fluorobenzoyl)-[(3-methylphenyl)methyl]amino]cyclohexyl]-1-(2-thiophen-2-ylacetyl)piperidine-4-carboxamide
CID 46171570
N-[4-[(4-fluorobenzoyl)-[(3-methylphenyl)methyl]amino]cyclohexyl]-1-hexanoylpiperidine-4-carboxamide
CID 46105695
1-(4-fluorophenyl)sulfonyl-N-[(3-methylphenyl)methyl]piperidine-4-carboxamide
CID 38294766
N-(1-benzylpiperidin-4-yl)-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide
CID 27673196
N-benzyl-N-cyclopropyl-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide
CID 38251954
N-benzyl-1-(3-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 113003936
N-benzyl-N-cyclopropyl-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 55549426
1-(4-fluorophenyl)sulfonyl-N-(3-methylphenyl)piperidine-4-carboxamide
CID 1078408
N-ethyl-1-(3-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 110350939
N-benzyl-N-methyl-1-(3-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 113004164

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-N-[4-[(4-fluorobenzoyl)-[(3-methylphenyl)methyl]amino]cyclohexyl]piperidine-4-carboxamide?
The IUPAC name of 1-(benzenesulfonyl)-N-[4-[(4-fluorobenzoyl)-[(3-methylphenyl)methyl]amino]cyclohexyl]piperidine-4-carboxamide (CID 46105734) is 1-(benzenesulfonyl)-N-[4-[(4-fluorobenzoyl)-[(3-methylphenyl)methyl]amino]cyclohexyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-(benzenesulfonyl)-N-[4-[(4-fluorobenzoyl)-[(3-methylphenyl)methyl]amino]cyclohexyl]piperidine-4-carboxamide?
The canonical SMILES for 1-(benzenesulfonyl)-N-[4-[(4-fluorobenzoyl)-[(3-methylphenyl)methyl]amino]cyclohexyl]piperidine-4-carboxamide is Cc1cccc(CN(C(=O)c2ccc(F)cc2)C2CCC(NC(=O)C3CCN(S(=O)(=O)c4ccccc4)CC3)CC2)c1.
What is the InChIKey of 1-(benzenesulfonyl)-N-[4-[(4-fluorobenzoyl)-[(3-methylphenyl)methyl]amino]cyclohexyl]piperidine-4-carboxamide?
The InChIKey is FIGMKBRBDLWBNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38FN3O4S/c1-24-6-5-7-25(22-24)23-37(33(39)27-10-12-28(34)13-11-27)30-16-14-29(15-17-30)35-32(38)26-18-20-36(21-19-26)42(40,41)31-8-3-2-4-9-31/h2-13,22,26,29-30H,14-21,23H2,1H3,(H,35,38).
What are the key properties of 1-(benzenesulfonyl)-N-[4-[(4-fluorobenzoyl)-[(3-methylphenyl)methyl]amino]cyclohexyl]piperidine-4-carboxamide?
1-(benzenesulfonyl)-N-[4-[(4-fluorobenzoyl)-[(3-methylphenyl)methyl]amino]cyclohexyl]piperidine-4-carboxamide has a molecular weight of 591.75 g/mol, XLogP of 5.30, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-N-[4-[(4-fluorobenzoyl)-[(3-methylphenyl)methyl]amino]cyclohexyl]piperidine-4-carboxamide is sourced from PubChem (CID 46105734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).