1-cyclopentyl-2-[(2-fluoro-3-methylphenyl)methylsulfanyl]-5-pyrrolidin-1-ylsulfonylbenzimidazole

C24H28FN3O2S2 — CID 46096203

IUPAC1-cyclopentyl-2-[(2-fluoro-3-methylphenyl)methylsulfanyl]-5-pyrrolidin-1-ylsulfonylbenzimidazole
SMILESCc1cccc(CSc2nc3cc(S(=O)(=O)N4CCCC4)ccc3n2C2CCCC2)c1F
InChIInChI=1S/C24H28FN3O2S2/c1-17-7-6-8-18(23(17)25)16-31-24-26-21-15-20(32(29,30)27-13-4-5-14-27)11-12-22(21)28(24)19-9-2-3-10-19/h6-8,11-12,15,19H,2-5,9-10,13-14,16H2,1H3
InChIKeyWSLNEHXFNHCEQF-UHFFFAOYSA-N
MW473.64 g/mol
LogP5.68
Rot. Bonds6

About 1-cyclopentyl-2-[(2-fluoro-3-methylphenyl)methylsulfanyl]-5-pyrrolidin-1-ylsulfonylbenzimidazole

1-cyclopentyl-2-[(2-fluoro-3-methylphenyl)methylsulfanyl]-5-pyrrolidin-1-ylsulfonylbenzimidazole (PubChem CID 46096203) has the molecular formula C24H28FN3O2S2 and a molecular weight of 473.64 g/mol. Its IUPAC name is 1-cyclopentyl-2-[(2-fluoro-3-methylphenyl)methylsulfanyl]-5-pyrrolidin-1-ylsulfonylbenzimidazole.

Molecular Properties

Compound Name1-cyclopentyl-2-[(2-fluoro-3-methylphenyl)methylsulfanyl]-5-pyrrolidin-1-ylsulfonylbenzimidazole
PubChem CID46096203
Molecular FormulaC24H28FN3O2S2
Molecular Weight473.64 g/mol
Exact Mass473.16
IUPAC Name1-cyclopentyl-2-[(2-fluoro-3-methylphenyl)methylsulfanyl]-5-pyrrolidin-1-ylsulfonylbenzimidazole
SMILESCc1cccc(CSc2nc3cc(S(=O)(=O)N4CCCC4)ccc3n2C2CCCC2)c1F
InChIInChI=1S/C24H28FN3O2S2/c1-17-7-6-8-18(23(17)25)16-31-24-26-21-15-20(32(29,30)27-13-4-5-14-27)11-12-22(21)28(24)19-9-2-3-10-19/h6-8,11-12,15,19H,2-5,9-10,13-14,16H2,1H3
InChIKeyWSLNEHXFNHCEQF-UHFFFAOYSA-N
XLogP5.68
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.64
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3-chloro-2-fluorophenyl)methylsulfanyl]-1-cyclopentyl-5-(3-methylpiperidin-1-yl)sulfonylbenzimidazole
CID 46096372
1-cyclopentyl-2-[(3,5-difluorophenyl)methylsulfanyl]-5-pyrrolidin-1-ylsulfonylbenzimidazole
CID 46096195
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-cyclopentyl-5-pyrrolidin-1-ylsulfonylbenzimidazole
CID 46096196
1-cyclopentyl-2-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-5-pyrrolidin-1-ylsulfonylbenzimidazole
CID 46096250
1-cyclopentyl-5-[(3R)-3-methylpiperidin-1-yl]sulfonyl-2-[(2,3,4-trifluorophenyl)methylsulfanyl]benzimidazole
CID 92819610
1-cyclopentyl-5-(3-methylpiperidin-1-yl)sulfonyl-2-[(2,3,4,5-tetrafluorophenyl)methylsulfanyl]benzimidazole
CID 46096413
1-(cyclopropylmethyl)-2-[(2,3-difluorophenyl)methylsulfanyl]-5-pyrrolidin-1-ylsulfonylbenzimidazole
CID 46096208
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-methylphenyl)methylsulfanyl]-5-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzimidazole
CID 92772895
1-(3-ethoxypropyl)-2-[(2-fluoro-3-methylphenyl)methylsulfanyl]-5-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzimidazole
CID 92773454
2-[(3-bromophenyl)methylsulfanyl]-1-cyclopentyl-5-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzimidazole
CID 98341470
2-[(3-chloro-2-fluorophenyl)methylsulfanyl]-5-(3-methylpiperidin-1-yl)sulfonyl-1-(oxolan-2-ylmethyl)benzimidazole
CID 46096180

Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-2-[(2-fluoro-3-methylphenyl)methylsulfanyl]-5-pyrrolidin-1-ylsulfonylbenzimidazole?
The IUPAC name of 1-cyclopentyl-2-[(2-fluoro-3-methylphenyl)methylsulfanyl]-5-pyrrolidin-1-ylsulfonylbenzimidazole (CID 46096203) is 1-cyclopentyl-2-[(2-fluoro-3-methylphenyl)methylsulfanyl]-5-pyrrolidin-1-ylsulfonylbenzimidazole.
What is the SMILES notation for 1-cyclopentyl-2-[(2-fluoro-3-methylphenyl)methylsulfanyl]-5-pyrrolidin-1-ylsulfonylbenzimidazole?
The canonical SMILES for 1-cyclopentyl-2-[(2-fluoro-3-methylphenyl)methylsulfanyl]-5-pyrrolidin-1-ylsulfonylbenzimidazole is Cc1cccc(CSc2nc3cc(S(=O)(=O)N4CCCC4)ccc3n2C2CCCC2)c1F.
What is the InChIKey of 1-cyclopentyl-2-[(2-fluoro-3-methylphenyl)methylsulfanyl]-5-pyrrolidin-1-ylsulfonylbenzimidazole?
The InChIKey is WSLNEHXFNHCEQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN3O2S2/c1-17-7-6-8-18(23(17)25)16-31-24-26-21-15-20(32(29,30)27-13-4-5-14-27)11-12-22(21)28(24)19-9-2-3-10-19/h6-8,11-12,15,19H,2-5,9-10,13-14,16H2,1H3.
What are the key properties of 1-cyclopentyl-2-[(2-fluoro-3-methylphenyl)methylsulfanyl]-5-pyrrolidin-1-ylsulfonylbenzimidazole?
1-cyclopentyl-2-[(2-fluoro-3-methylphenyl)methylsulfanyl]-5-pyrrolidin-1-ylsulfonylbenzimidazole has a molecular weight of 473.64 g/mol, XLogP of 5.68, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-2-[(2-fluoro-3-methylphenyl)methylsulfanyl]-5-pyrrolidin-1-ylsulfonylbenzimidazole is sourced from PubChem (CID 46096203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).