1-(4-chlorophenyl)sulfonyl-N-[(2R)-2-[(4-fluorobenzoyl)amino]cyclohexyl]piperidine-3-carboxamide

C25H29ClFN3O4S — CID 46104172

IUPAC1-(4-chlorophenyl)sulfonyl-N-[(2R)-2-[(4-fluorobenzoyl)amino]cyclohexyl]piperidine-3-carboxamide
SMILESO=C(N[C@@H]1CCCCC1NC(=O)C1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1)c1ccc(F)cc1
InChIInChI=1S/C25H29ClFN3O4S/c26-19-9-13-21(14-10-19)35(33,34)30-15-3-4-18(16-30)25(32)29-23-6-2-1-5-22(23)28-24(31)17-7-11-20(27)12-8-17/h7-14,18,22-23H,1-6,15-16H2,(H,28,31)(H,29,32)/t18?,22-,23?/m1/s1
InChIKeyIMBMDXWXKNTLKR-PDGCRQIGSA-N
MW522.04 g/mol
LogP3.74
Rot. Bonds6

About 1-(4-chlorophenyl)sulfonyl-N-[(2R)-2-[(4-fluorobenzoyl)amino]cyclohexyl]piperidine-3-carboxamide

1-(4-chlorophenyl)sulfonyl-N-[(2R)-2-[(4-fluorobenzoyl)amino]cyclohexyl]piperidine-3-carboxamide (PubChem CID 46104172) has the molecular formula C25H29ClFN3O4S and a molecular weight of 522.04 g/mol. Its IUPAC name is 1-(4-chlorophenyl)sulfonyl-N-[(2R)-2-[(4-fluorobenzoyl)amino]cyclohexyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name1-(4-chlorophenyl)sulfonyl-N-[(2R)-2-[(4-fluorobenzoyl)amino]cyclohexyl]piperidine-3-carboxamide
PubChem CID46104172
Molecular FormulaC25H29ClFN3O4S
Molecular Weight522.04 g/mol
Exact Mass521.16
IUPAC Name1-(4-chlorophenyl)sulfonyl-N-[(2R)-2-[(4-fluorobenzoyl)amino]cyclohexyl]piperidine-3-carboxamide
SMILESO=C(N[C@@H]1CCCCC1NC(=O)C1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1)c1ccc(F)cc1
InChIInChI=1S/C25H29ClFN3O4S/c26-19-9-13-21(14-10-19)35(33,34)30-15-3-4-18(16-30)25(32)29-23-6-2-1-5-22(23)28-24(31)17-7-11-20(27)12-8-17/h7-14,18,22-23H,1-6,15-16H2,(H,28,31)(H,29,32)/t18?,22-,23?/m1/s1
InChIKeyIMBMDXWXKNTLKR-PDGCRQIGSA-N
XLogP3.74
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.04
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)sulfonyl-N-[(2R)-2-[(4-fluorobenzoyl)amino]cyclohexyl]piperidine-3-carboxamide?
The IUPAC name of 1-(4-chlorophenyl)sulfonyl-N-[(2R)-2-[(4-fluorobenzoyl)amino]cyclohexyl]piperidine-3-carboxamide (CID 46104172) is 1-(4-chlorophenyl)sulfonyl-N-[(2R)-2-[(4-fluorobenzoyl)amino]cyclohexyl]piperidine-3-carboxamide.
What is the SMILES notation for 1-(4-chlorophenyl)sulfonyl-N-[(2R)-2-[(4-fluorobenzoyl)amino]cyclohexyl]piperidine-3-carboxamide?
The canonical SMILES for 1-(4-chlorophenyl)sulfonyl-N-[(2R)-2-[(4-fluorobenzoyl)amino]cyclohexyl]piperidine-3-carboxamide is O=C(N[C@@H]1CCCCC1NC(=O)C1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1)c1ccc(F)cc1.
What is the InChIKey of 1-(4-chlorophenyl)sulfonyl-N-[(2R)-2-[(4-fluorobenzoyl)amino]cyclohexyl]piperidine-3-carboxamide?
The InChIKey is IMBMDXWXKNTLKR-PDGCRQIGSA-N. The full InChI is InChI=1S/C25H29ClFN3O4S/c26-19-9-13-21(14-10-19)35(33,34)30-15-3-4-18(16-30)25(32)29-23-6-2-1-5-22(23)28-24(31)17-7-11-20(27)12-8-17/h7-14,18,22-23H,1-6,15-16H2,(H,28,31)(H,29,32)/t18?,22-,23?/m1/s1.
What are the key properties of 1-(4-chlorophenyl)sulfonyl-N-[(2R)-2-[(4-fluorobenzoyl)amino]cyclohexyl]piperidine-3-carboxamide?
1-(4-chlorophenyl)sulfonyl-N-[(2R)-2-[(4-fluorobenzoyl)amino]cyclohexyl]piperidine-3-carboxamide has a molecular weight of 522.04 g/mol, XLogP of 3.74, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)sulfonyl-N-[(2R)-2-[(4-fluorobenzoyl)amino]cyclohexyl]piperidine-3-carboxamide is sourced from PubChem (CID 46104172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).