2-[(3-chloro-2-fluorophenyl)methylsulfanyl]-1-cyclopentyl-5-(3-methylpiperidin-1-yl)sulfonylbenzimidazole

C25H29ClFN3O2S2 — CID 46096372

IUPAC2-[(3-chloro-2-fluorophenyl)methylsulfanyl]-1-cyclopentyl-5-(3-methylpiperidin-1-yl)sulfonylbenzimidazole
SMILESCC1CCCN(S(=O)(=O)c2ccc3c(c2)nc(SCc2cccc(Cl)c2F)n3C2CCCC2)C1
InChIInChI=1S/C25H29ClFN3O2S2/c1-17-6-5-13-29(15-17)34(31,32)20-11-12-23-22(14-20)28-25(30(23)19-8-2-3-9-19)33-16-18-7-4-10-21(26)24(18)27/h4,7,10-12,14,17,19H,2-3,5-6,8-9,13,15-16H2,1H3
InChIKeyRZARDNHZKAIRBT-UHFFFAOYSA-N
MW522.11 g/mol
LogP6.66
Rot. Bonds6

About 2-[(3-chloro-2-fluorophenyl)methylsulfanyl]-1-cyclopentyl-5-(3-methylpiperidin-1-yl)sulfonylbenzimidazole

2-[(3-chloro-2-fluorophenyl)methylsulfanyl]-1-cyclopentyl-5-(3-methylpiperidin-1-yl)sulfonylbenzimidazole (PubChem CID 46096372) has the molecular formula C25H29ClFN3O2S2 and a molecular weight of 522.11 g/mol. Its IUPAC name is 2-[(3-chloro-2-fluorophenyl)methylsulfanyl]-1-cyclopentyl-5-(3-methylpiperidin-1-yl)sulfonylbenzimidazole.

Molecular Properties

Compound Name2-[(3-chloro-2-fluorophenyl)methylsulfanyl]-1-cyclopentyl-5-(3-methylpiperidin-1-yl)sulfonylbenzimidazole
PubChem CID46096372
Molecular FormulaC25H29ClFN3O2S2
Molecular Weight522.11 g/mol
Exact Mass521.14
IUPAC Name2-[(3-chloro-2-fluorophenyl)methylsulfanyl]-1-cyclopentyl-5-(3-methylpiperidin-1-yl)sulfonylbenzimidazole
SMILESCC1CCCN(S(=O)(=O)c2ccc3c(c2)nc(SCc2cccc(Cl)c2F)n3C2CCCC2)C1
InChIInChI=1S/C25H29ClFN3O2S2/c1-17-6-5-13-29(15-17)34(31,32)20-11-12-23-22(14-20)28-25(30(23)19-8-2-3-9-19)33-16-18-7-4-10-21(26)24(18)27/h4,7,10-12,14,17,19H,2-3,5-6,8-9,13,15-16H2,1H3
InChIKeyRZARDNHZKAIRBT-UHFFFAOYSA-N
XLogP6.66
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.11
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-cyclopentyl-5-[(3R)-3-methylpiperidin-1-yl]sulfonyl-2-[(2,3,4-trifluorophenyl)methylsulfanyl]benzimidazole
CID 92819610
1-cyclopentyl-2-[(2-fluoro-3-methylphenyl)methylsulfanyl]-5-pyrrolidin-1-ylsulfonylbenzimidazole
CID 46096203
1-cyclopentyl-5-(3-methylpiperidin-1-yl)sulfonyl-2-[(2,3,4,5-tetrafluorophenyl)methylsulfanyl]benzimidazole
CID 46096413
2-[(3-chloro-2-fluorophenyl)methylsulfanyl]-5-(3-methylpiperidin-1-yl)sulfonyl-1-(oxolan-2-ylmethyl)benzimidazole
CID 46096180
1-cyclopentyl-2-[(3-methylphenyl)methylsulfanyl]-5-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzimidazole
CID 92772895
2-[(3-bromophenyl)methylsulfanyl]-1-cyclopentyl-5-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzimidazole
CID 98341470
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-cyclopentyl-5-pyrrolidin-1-ylsulfonylbenzimidazole
CID 46096196
methyl 4-[[1-cyclopentyl-5-(3-methylpiperidin-1-yl)sulfonylbenzimidazol-2-yl]sulfanylmethyl]-3-methoxybenzoate
CID 46098068
methyl 3-[[1-cyclopentyl-5-(3-methylpiperidin-1-yl)sulfonylbenzimidazol-2-yl]sulfanylmethyl]benzoate
CID 46096375
2-[(2-fluoro-3-methylphenyl)methylsulfanyl]-5-[(3R)-3-methylpiperidin-1-yl]sulfonyl-1-[[(2R)-oxolan-2-yl]methyl]benzimidazole
CID 129424410
1-cyclopentyl-2-[(3,5-difluorophenyl)methylsulfanyl]-5-pyrrolidin-1-ylsulfonylbenzimidazole
CID 46096195
1-cyclopentyl-2-[(4-ethoxyphenyl)methylsulfanyl]-5-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzimidazole
CID 92773490

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-2-fluorophenyl)methylsulfanyl]-1-cyclopentyl-5-(3-methylpiperidin-1-yl)sulfonylbenzimidazole?
The IUPAC name of 2-[(3-chloro-2-fluorophenyl)methylsulfanyl]-1-cyclopentyl-5-(3-methylpiperidin-1-yl)sulfonylbenzimidazole (CID 46096372) is 2-[(3-chloro-2-fluorophenyl)methylsulfanyl]-1-cyclopentyl-5-(3-methylpiperidin-1-yl)sulfonylbenzimidazole.
What is the SMILES notation for 2-[(3-chloro-2-fluorophenyl)methylsulfanyl]-1-cyclopentyl-5-(3-methylpiperidin-1-yl)sulfonylbenzimidazole?
The canonical SMILES for 2-[(3-chloro-2-fluorophenyl)methylsulfanyl]-1-cyclopentyl-5-(3-methylpiperidin-1-yl)sulfonylbenzimidazole is CC1CCCN(S(=O)(=O)c2ccc3c(c2)nc(SCc2cccc(Cl)c2F)n3C2CCCC2)C1.
What is the InChIKey of 2-[(3-chloro-2-fluorophenyl)methylsulfanyl]-1-cyclopentyl-5-(3-methylpiperidin-1-yl)sulfonylbenzimidazole?
The InChIKey is RZARDNHZKAIRBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClFN3O2S2/c1-17-6-5-13-29(15-17)34(31,32)20-11-12-23-22(14-20)28-25(30(23)19-8-2-3-9-19)33-16-18-7-4-10-21(26)24(18)27/h4,7,10-12,14,17,19H,2-3,5-6,8-9,13,15-16H2,1H3.
What are the key properties of 2-[(3-chloro-2-fluorophenyl)methylsulfanyl]-1-cyclopentyl-5-(3-methylpiperidin-1-yl)sulfonylbenzimidazole?
2-[(3-chloro-2-fluorophenyl)methylsulfanyl]-1-cyclopentyl-5-(3-methylpiperidin-1-yl)sulfonylbenzimidazole has a molecular weight of 522.11 g/mol, XLogP of 6.66, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-2-fluorophenyl)methylsulfanyl]-1-cyclopentyl-5-(3-methylpiperidin-1-yl)sulfonylbenzimidazole is sourced from PubChem (CID 46096372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).