1-(4-fluorophenyl)sulfonyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]piperidine-3-carboxamide

C23H27FN4O3S — CID 55451025

IUPAC1-(4-fluorophenyl)sulfonyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]piperidine-3-carboxamide
SMILESCc1nc2ccccc2n1CCCNC(=O)C1CCCN(S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C23H27FN4O3S/c1-17-26-21-7-2-3-8-22(21)28(17)15-5-13-25-23(29)18-6-4-14-27(16-18)32(30,31)20-11-9-19(24)10-12-20/h2-3,7-12,18H,4-6,13-16H2,1H3,(H,25,29)
InChIKeyAIHUALSMRDDDLG-UHFFFAOYSA-N
MW458.56 g/mol
LogP3.09
Rot. Bonds7

About 1-(4-fluorophenyl)sulfonyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]piperidine-3-carboxamide

1-(4-fluorophenyl)sulfonyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]piperidine-3-carboxamide (PubChem CID 55451025) has the molecular formula C23H27FN4O3S and a molecular weight of 458.56 g/mol. Its IUPAC name is 1-(4-fluorophenyl)sulfonyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name1-(4-fluorophenyl)sulfonyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]piperidine-3-carboxamide
PubChem CID55451025
Molecular FormulaC23H27FN4O3S
Molecular Weight458.56 g/mol
Exact Mass458.18
IUPAC Name1-(4-fluorophenyl)sulfonyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]piperidine-3-carboxamide
SMILESCc1nc2ccccc2n1CCCNC(=O)C1CCCN(S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C23H27FN4O3S/c1-17-26-21-7-2-3-8-22(21)28(17)15-5-13-25-23(29)18-6-4-14-27(16-18)32(30,31)20-11-9-19(24)10-12-20/h2-3,7-12,18H,4-6,13-16H2,1H3,(H,25,29)
InChIKeyAIHUALSMRDDDLG-UHFFFAOYSA-N
XLogP3.09
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(4-fluorophenyl)acetyl]-N-[3-(2-methylbenzimidazol-1-yl)propyl]piperidine-3-carboxamide
CID 55791171
N-[3-(4-fluorophenyl)propyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 133168061
1-(4-fluorophenyl)sulfonyl-N-[2-(methylamino)ethyl]piperidine-3-carboxamide
CID 119499977
N-[2-(cyclohexanecarbonylamino)ethyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 55805767
N-[2-[[N'-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]ethyl]cyclohexanecarboxamide
CID 111351936
N-[3-(2,3-dihydroindol-1-yl)propyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 133168284
(3R)-1-(4-fluorophenyl)sulfonyl-N-[3-(3-methylphenyl)propyl]piperidine-3-carboxamide
CID 100669260
1-(4-fluorophenyl)sulfonyl-N-[3-(3-methylphenyl)propyl]piperidine-3-carboxamide
CID 133168217
N-[3-(2-methylbenzimidazol-1-yl)propyl]-1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidine-4-carboxamide
CID 112767751
(3S)-N-[2-(4-fluorophenyl)ethyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 9210573
N-[2-[[N'-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111352828
(3R)-N-[3-(2-ethoxyphenyl)propyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 100669289

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)sulfonyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]piperidine-3-carboxamide?
The IUPAC name of 1-(4-fluorophenyl)sulfonyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]piperidine-3-carboxamide (CID 55451025) is 1-(4-fluorophenyl)sulfonyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]piperidine-3-carboxamide.
What is the SMILES notation for 1-(4-fluorophenyl)sulfonyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]piperidine-3-carboxamide?
The canonical SMILES for 1-(4-fluorophenyl)sulfonyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]piperidine-3-carboxamide is Cc1nc2ccccc2n1CCCNC(=O)C1CCCN(S(=O)(=O)c2ccc(F)cc2)C1.
What is the InChIKey of 1-(4-fluorophenyl)sulfonyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]piperidine-3-carboxamide?
The InChIKey is AIHUALSMRDDDLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN4O3S/c1-17-26-21-7-2-3-8-22(21)28(17)15-5-13-25-23(29)18-6-4-14-27(16-18)32(30,31)20-11-9-19(24)10-12-20/h2-3,7-12,18H,4-6,13-16H2,1H3,(H,25,29).
What are the key properties of 1-(4-fluorophenyl)sulfonyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]piperidine-3-carboxamide?
1-(4-fluorophenyl)sulfonyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]piperidine-3-carboxamide has a molecular weight of 458.56 g/mol, XLogP of 3.09, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)sulfonyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]piperidine-3-carboxamide is sourced from PubChem (CID 55451025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).