2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-cyclopentyl-5-pyrrolidin-1-ylsulfonylbenzimidazole

C23H25ClFN3O2S2 — CID 46096196

IUPAC2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-cyclopentyl-5-pyrrolidin-1-ylsulfonylbenzimidazole
SMILESO=S(=O)(c1ccc2c(c1)nc(SCc1c(F)cccc1Cl)n2C1CCCC1)N1CCCC1
InChIInChI=1S/C23H25ClFN3O2S2/c24-19-8-5-9-20(25)18(19)15-31-23-26-21-14-17(32(29,30)27-12-3-4-13-27)10-11-22(21)28(23)16-6-1-2-7-16/h5,8-11,14,16H,1-4,6-7,12-13,15H2
InChIKeyGVEOZZNCTSCLML-UHFFFAOYSA-N
MW494.06 g/mol
LogP6.02
Rot. Bonds6

About 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-cyclopentyl-5-pyrrolidin-1-ylsulfonylbenzimidazole

2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-cyclopentyl-5-pyrrolidin-1-ylsulfonylbenzimidazole (PubChem CID 46096196) has the molecular formula C23H25ClFN3O2S2 and a molecular weight of 494.06 g/mol. Its IUPAC name is 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-cyclopentyl-5-pyrrolidin-1-ylsulfonylbenzimidazole.

Molecular Properties

Compound Name2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-cyclopentyl-5-pyrrolidin-1-ylsulfonylbenzimidazole
PubChem CID46096196
Molecular FormulaC23H25ClFN3O2S2
Molecular Weight494.06 g/mol
Exact Mass493.11
IUPAC Name2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-cyclopentyl-5-pyrrolidin-1-ylsulfonylbenzimidazole
SMILESO=S(=O)(c1ccc2c(c1)nc(SCc1c(F)cccc1Cl)n2C1CCCC1)N1CCCC1
InChIInChI=1S/C23H25ClFN3O2S2/c24-19-8-5-9-20(25)18(19)15-31-23-26-21-14-17(32(29,30)27-12-3-4-13-27)10-11-22(21)28(23)16-6-1-2-7-16/h5,8-11,14,16H,1-4,6-7,12-13,15H2
InChIKeyGVEOZZNCTSCLML-UHFFFAOYSA-N
XLogP6.02
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.06
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-cyclopentyl-5-pyrrolidin-1-ylsulfonylbenzimidazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-cyclopentyl-2-[(3,5-difluorophenyl)methylsulfanyl]-5-pyrrolidin-1-ylsulfonylbenzimidazole
CID 46096195
1-cyclopentyl-2-[(2-fluoro-3-methylphenyl)methylsulfanyl]-5-pyrrolidin-1-ylsulfonylbenzimidazole
CID 46096203
2-[(3-chloro-2-fluorophenyl)methylsulfanyl]-1-cyclopentyl-5-(3-methylpiperidin-1-yl)sulfonylbenzimidazole
CID 46096372
1-cyclopentyl-2-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-5-pyrrolidin-1-ylsulfonylbenzimidazole
CID 46096250
4-[3-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-morpholin-4-ylsulfonylbenzimidazol-1-yl]propyl]morpholine
CID 46096215
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-cyclopentylquinazolin-4-one
CID 4660343
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
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-cyclopentyl-6-hydroxypyrimidin-4-one
CID 135417135
1-(cyclopropylmethyl)-2-[(2,3-difluorophenyl)methylsulfanyl]-5-pyrrolidin-1-ylsulfonylbenzimidazole
CID 46096208
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

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-cyclopentyl-5-pyrrolidin-1-ylsulfonylbenzimidazole?
The IUPAC name of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-cyclopentyl-5-pyrrolidin-1-ylsulfonylbenzimidazole (CID 46096196) is 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-cyclopentyl-5-pyrrolidin-1-ylsulfonylbenzimidazole.
What is the SMILES notation for 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-cyclopentyl-5-pyrrolidin-1-ylsulfonylbenzimidazole?
The canonical SMILES for 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-cyclopentyl-5-pyrrolidin-1-ylsulfonylbenzimidazole is O=S(=O)(c1ccc2c(c1)nc(SCc1c(F)cccc1Cl)n2C1CCCC1)N1CCCC1.
What is the InChIKey of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-cyclopentyl-5-pyrrolidin-1-ylsulfonylbenzimidazole?
The InChIKey is GVEOZZNCTSCLML-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClFN3O2S2/c24-19-8-5-9-20(25)18(19)15-31-23-26-21-14-17(32(29,30)27-12-3-4-13-27)10-11-22(21)28(23)16-6-1-2-7-16/h5,8-11,14,16H,1-4,6-7,12-13,15H2.
What are the key properties of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-cyclopentyl-5-pyrrolidin-1-ylsulfonylbenzimidazole?
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-cyclopentyl-5-pyrrolidin-1-ylsulfonylbenzimidazole has a molecular weight of 494.06 g/mol, XLogP of 6.02, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-cyclopentyl-5-pyrrolidin-1-ylsulfonylbenzimidazole is sourced from PubChem (CID 46096196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).