N-[(1R,2R)-2-[(4-fluorobenzoyl)amino]cyclohexyl]-1-[(E)-2-phenylethenyl]sulfonylpiperidine-3-carboxamide

C27H32FN3O4S — CID 51071241

IUPACN-[(1R,2R)-2-[(4-fluorobenzoyl)amino]cyclohexyl]-1-[(E)-2-phenylethenyl]sulfonylpiperidine-3-carboxamide
SMILESO=C(N[C@@H]1CCCC[C@H]1NC(=O)C1CCCN(S(=O)(=O)/C=C/c2ccccc2)C1)c1ccc(F)cc1
InChIInChI=1S/C27H32FN3O4S/c28-23-14-12-21(13-15-23)26(32)29-24-10-4-5-11-25(24)30-27(33)22-9-6-17-31(19-22)36(34,35)18-16-20-7-2-1-3-8-20/h1-3,7-8,12-16,18,22,24-25H,4-6,9-11,17,19H2,(H,29,32)(H,30,33)/b18-16+/t22?,24-,25-/m1/s1
InChIKeyWLHIVEVCAQQPTM-XEKIRNSZSA-N
MW513.64 g/mol
LogP3.70
Rot. Bonds7

About N-[(1R,2R)-2-[(4-fluorobenzoyl)amino]cyclohexyl]-1-[(E)-2-phenylethenyl]sulfonylpiperidine-3-carboxamide

N-[(1R,2R)-2-[(4-fluorobenzoyl)amino]cyclohexyl]-1-[(E)-2-phenylethenyl]sulfonylpiperidine-3-carboxamide (PubChem CID 51071241) has the molecular formula C27H32FN3O4S and a molecular weight of 513.64 g/mol. Its IUPAC name is N-[(1R,2R)-2-[(4-fluorobenzoyl)amino]cyclohexyl]-1-[(E)-2-phenylethenyl]sulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound NameN-[(1R,2R)-2-[(4-fluorobenzoyl)amino]cyclohexyl]-1-[(E)-2-phenylethenyl]sulfonylpiperidine-3-carboxamide
PubChem CID51071241
Molecular FormulaC27H32FN3O4S
Molecular Weight513.64 g/mol
Exact Mass513.21
IUPAC NameN-[(1R,2R)-2-[(4-fluorobenzoyl)amino]cyclohexyl]-1-[(E)-2-phenylethenyl]sulfonylpiperidine-3-carboxamide
SMILESO=C(N[C@@H]1CCCC[C@H]1NC(=O)C1CCCN(S(=O)(=O)/C=C/c2ccccc2)C1)c1ccc(F)cc1
InChIInChI=1S/C27H32FN3O4S/c28-23-14-12-21(13-15-23)26(32)29-24-10-4-5-11-25(24)30-27(33)22-9-6-17-31(19-22)36(34,35)18-16-20-7-2-1-3-8-20/h1-3,7-8,12-16,18,22,24-25H,4-6,9-11,17,19H2,(H,29,32)(H,30,33)/b18-16+/t22?,24-,25-/m1/s1
InChIKeyWLHIVEVCAQQPTM-XEKIRNSZSA-N
XLogP3.70
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.64
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[(1R,2R)-2-[(4-fluorobenzoyl)amino]cyclohexyl]-1-[(E)-2-phenylethenyl]sulfonylpiperidine-3-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

(3S)-1-(2-fluorobenzoyl)-N-[(1R,2R)-2-[(4-fluorobenzoyl)amino]cyclohexyl]piperidine-3-carboxamide
CID 93013704
(3S)-1-(4-acetamidophenyl)sulfonyl-N-[(1R,2R)-2-benzamidocyclohexyl]piperidine-3-carboxamide
CID 93013562
(3R)-1-(4-fluorophenyl)sulfonyl-N-[(1R,2S)-2-methylcyclohexyl]piperidine-3-carboxamide
CID 9273373
N-[(1R,2R)-2-benzamidocyclohexyl]-1-octylsulfonylpiperidine-3-carboxamide
CID 51070997
(2R)-N-[2-[(4-fluorobenzoyl)amino]ethyl]-1-[(E)-2-phenylethenyl]sulfonylpyrrolidine-2-carboxamide
CID 46105683
N-[(1R,2R)-2-benzamidocyclohexyl]-1-(benzenesulfonyl)piperidine-4-carboxamide
CID 51071212
(3R)-N-[(1R,2R)-2-[(4-fluorobenzoyl)amino]cyclohexyl]-1-heptanoylpiperidine-3-carboxamide
CID 93013723
N-(5-bromo-2-pyridinyl)-1-[(E)-2-phenylethenyl]sulfonylpiperidine-3-carboxamide
CID 60542624
N-[1-[1-(benzenesulfonyl)piperidine-3-carbonyl]piperidin-4-yl]-4-fluorobenzamide
CID 46431291
N-[(1R,2R)-2-benzamidocyclohexyl]-1-(3-chloropropanoyl)piperidine-3-carboxamide
CID 51070988
(3R)-N-[(1R,2R)-2-benzamidocyclohexyl]-1-(3-chloropropanoyl)piperidine-3-carboxamide
CID 93013544
2-azabicyclo[2.2.1]heptan-2-yl-[1-[(E)-2-(4-fluorophenyl)ethenyl]sulfonylpiperidin-3-yl]methanone
CID 166410771

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R)-2-[(4-fluorobenzoyl)amino]cyclohexyl]-1-[(E)-2-phenylethenyl]sulfonylpiperidine-3-carboxamide?
The IUPAC name of N-[(1R,2R)-2-[(4-fluorobenzoyl)amino]cyclohexyl]-1-[(E)-2-phenylethenyl]sulfonylpiperidine-3-carboxamide (CID 51071241) is N-[(1R,2R)-2-[(4-fluorobenzoyl)amino]cyclohexyl]-1-[(E)-2-phenylethenyl]sulfonylpiperidine-3-carboxamide.
What is the SMILES notation for N-[(1R,2R)-2-[(4-fluorobenzoyl)amino]cyclohexyl]-1-[(E)-2-phenylethenyl]sulfonylpiperidine-3-carboxamide?
The canonical SMILES for N-[(1R,2R)-2-[(4-fluorobenzoyl)amino]cyclohexyl]-1-[(E)-2-phenylethenyl]sulfonylpiperidine-3-carboxamide is O=C(N[C@@H]1CCCC[C@H]1NC(=O)C1CCCN(S(=O)(=O)/C=C/c2ccccc2)C1)c1ccc(F)cc1.
What is the InChIKey of N-[(1R,2R)-2-[(4-fluorobenzoyl)amino]cyclohexyl]-1-[(E)-2-phenylethenyl]sulfonylpiperidine-3-carboxamide?
The InChIKey is WLHIVEVCAQQPTM-XEKIRNSZSA-N. The full InChI is InChI=1S/C27H32FN3O4S/c28-23-14-12-21(13-15-23)26(32)29-24-10-4-5-11-25(24)30-27(33)22-9-6-17-31(19-22)36(34,35)18-16-20-7-2-1-3-8-20/h1-3,7-8,12-16,18,22,24-25H,4-6,9-11,17,19H2,(H,29,32)(H,30,33)/b18-16+/t22?,24-,25-/m1/s1.
What are the key properties of N-[(1R,2R)-2-[(4-fluorobenzoyl)amino]cyclohexyl]-1-[(E)-2-phenylethenyl]sulfonylpiperidine-3-carboxamide?
N-[(1R,2R)-2-[(4-fluorobenzoyl)amino]cyclohexyl]-1-[(E)-2-phenylethenyl]sulfonylpiperidine-3-carboxamide has a molecular weight of 513.64 g/mol, XLogP of 3.70, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R)-2-[(4-fluorobenzoyl)amino]cyclohexyl]-1-[(E)-2-phenylethenyl]sulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 51071241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).