N-[2-(butylcarbamoyl)phenyl]-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide

C23H28FN3O4S — CID 100651538

IUPACN-[2-(butylcarbamoyl)phenyl]-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide
SMILESCCCCNC(=O)c1ccccc1NC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C23H28FN3O4S/c1-2-3-14-25-23(29)20-6-4-5-7-21(20)26-22(28)17-12-15-27(16-13-17)32(30,31)19-10-8-18(24)9-11-19/h4-11,17H,2-3,12-16H2,1H3,(H,25,29)(H,26,28)
InChIKeyZGYDQRKXDXNYHB-UHFFFAOYSA-N
MW461.56 g/mol
LogP3.39
Rot. Bonds8

About N-[2-(butylcarbamoyl)phenyl]-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide

N-[2-(butylcarbamoyl)phenyl]-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide (PubChem CID 100651538) has the molecular formula C23H28FN3O4S and a molecular weight of 461.56 g/mol. Its IUPAC name is N-[2-(butylcarbamoyl)phenyl]-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[2-(butylcarbamoyl)phenyl]-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide
PubChem CID100651538
Molecular FormulaC23H28FN3O4S
Molecular Weight461.56 g/mol
Exact Mass461.18
IUPAC NameN-[2-(butylcarbamoyl)phenyl]-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide
SMILESCCCCNC(=O)c1ccccc1NC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C23H28FN3O4S/c1-2-3-14-25-23(29)20-6-4-5-7-21(20)26-22(28)17-12-15-27(16-13-17)32(30,31)19-10-8-18(24)9-11-19/h4-11,17H,2-3,12-16H2,1H3,(H,25,29)(H,26,28)
InChIKeyZGYDQRKXDXNYHB-UHFFFAOYSA-N
XLogP3.39
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.56
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(benzenesulfonyl)-N-[2-(propylcarbamoyl)phenyl]piperidine-4-carboxamide
CID 31288840
1-(4-fluorophenyl)sulfonyl-N-[2-[[(1R)-1-phenylethyl]carbamoyl]phenyl]piperidine-4-carboxamide
CID 100651425
N-[2-(2-methylpropylcarbamoyl)phenyl]-1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxamide
CID 34727869
N-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl]-1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxamide
CID 56516659
N-[2-(butylcarbamoyl)phenyl]-1-methylpiperidine-3-carboxamide
CID 132650711
N-(4-butylphenyl)-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide
CID 8025714
1-(4-fluorophenyl)sulfonyl-N-(2-piperidin-1-ylphenyl)piperidine-4-carboxamide
CID 26520187
1-(4-methylphenyl)sulfonyl-N-[2-(propan-2-ylcarbamoyl)phenyl]piperidine-4-carboxamide
CID 100648054
N-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide
CID 78781141
N-[2-(butylcarbamoyl)phenyl]-1-[(2,4-dichlorophenyl)methyl]piperidine-4-carboxamide
CID 38097310
N-[3-(4-fluorophenyl)propyl]-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide
CID 100652408
1-(4-fluorophenyl)sulfonyl-N-[2-(propan-2-ylcarbamoyl)phenyl]piperidine-3-carboxamide
CID 133168195

Frequently Asked Questions

What is the IUPAC name of N-[2-(butylcarbamoyl)phenyl]-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide?
The IUPAC name of N-[2-(butylcarbamoyl)phenyl]-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide (CID 100651538) is N-[2-(butylcarbamoyl)phenyl]-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-[2-(butylcarbamoyl)phenyl]-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-[2-(butylcarbamoyl)phenyl]-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide is CCCCNC(=O)c1ccccc1NC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of N-[2-(butylcarbamoyl)phenyl]-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide?
The InChIKey is ZGYDQRKXDXNYHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN3O4S/c1-2-3-14-25-23(29)20-6-4-5-7-21(20)26-22(28)17-12-15-27(16-13-17)32(30,31)19-10-8-18(24)9-11-19/h4-11,17H,2-3,12-16H2,1H3,(H,25,29)(H,26,28).
What are the key properties of N-[2-(butylcarbamoyl)phenyl]-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide?
N-[2-(butylcarbamoyl)phenyl]-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide has a molecular weight of 461.56 g/mol, XLogP of 3.39, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(butylcarbamoyl)phenyl]-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 100651538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).