1-cyclopentyl-2-[(3,5-difluorophenyl)methylsulfanyl]-5-pyrrolidin-1-ylsulfonylbenzimidazole

C23H25F2N3O2S2 — CID 46096195

IUPAC1-cyclopentyl-2-[(3,5-difluorophenyl)methylsulfanyl]-5-pyrrolidin-1-ylsulfonylbenzimidazole
SMILESO=S(=O)(c1ccc2c(c1)nc(SCc1cc(F)cc(F)c1)n2C1CCCC1)N1CCCC1
InChIInChI=1S/C23H25F2N3O2S2/c24-17-11-16(12-18(25)13-17)15-31-23-26-21-14-20(32(29,30)27-9-3-4-10-27)7-8-22(21)28(23)19-5-1-2-6-19/h7-8,11-14,19H,1-6,9-10,15H2
InChIKeyLDNFVQFIGWUMKK-UHFFFAOYSA-N
MW477.60 g/mol
LogP5.51
Rot. Bonds6

About 1-cyclopentyl-2-[(3,5-difluorophenyl)methylsulfanyl]-5-pyrrolidin-1-ylsulfonylbenzimidazole

1-cyclopentyl-2-[(3,5-difluorophenyl)methylsulfanyl]-5-pyrrolidin-1-ylsulfonylbenzimidazole (PubChem CID 46096195) has the molecular formula C23H25F2N3O2S2 and a molecular weight of 477.60 g/mol. Its IUPAC name is 1-cyclopentyl-2-[(3,5-difluorophenyl)methylsulfanyl]-5-pyrrolidin-1-ylsulfonylbenzimidazole.

Molecular Properties

Compound Name1-cyclopentyl-2-[(3,5-difluorophenyl)methylsulfanyl]-5-pyrrolidin-1-ylsulfonylbenzimidazole
PubChem CID46096195
Molecular FormulaC23H25F2N3O2S2
Molecular Weight477.60 g/mol
Exact Mass477.14
IUPAC Name1-cyclopentyl-2-[(3,5-difluorophenyl)methylsulfanyl]-5-pyrrolidin-1-ylsulfonylbenzimidazole
SMILESO=S(=O)(c1ccc2c(c1)nc(SCc1cc(F)cc(F)c1)n2C1CCCC1)N1CCCC1
InChIInChI=1S/C23H25F2N3O2S2/c24-17-11-16(12-18(25)13-17)15-31-23-26-21-14-20(32(29,30)27-9-3-4-10-27)7-8-22(21)28(23)19-5-1-2-6-19/h7-8,11-14,19H,1-6,9-10,15H2
InChIKeyLDNFVQFIGWUMKK-UHFFFAOYSA-N
XLogP5.51
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.60
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-cyclopentyl-5-pyrrolidin-1-ylsulfonylbenzimidazole
CID 46096196
1-cyclopentyl-2-[(2-fluoro-3-methylphenyl)methylsulfanyl]-5-pyrrolidin-1-ylsulfonylbenzimidazole
CID 46096203
1-cyclopentyl-2-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-5-pyrrolidin-1-ylsulfonylbenzimidazole
CID 46096250
2-[(3-chloro-2-fluorophenyl)methylsulfanyl]-1-cyclopentyl-5-(3-methylpiperidin-1-yl)sulfonylbenzimidazole
CID 46096372
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
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-cyclopentyl-2-[(4-ethoxyphenyl)methylsulfanyl]-5-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzimidazole
CID 92773490
ethyl 4-[[1-cyclopentyl-5-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzimidazol-2-yl]sulfanylmethyl]benzoate
CID 98237845
methyl 3-[[1-cyclopentyl-5-(3-methylpiperidin-1-yl)sulfonylbenzimidazol-2-yl]sulfanylmethyl]benzoate
CID 46096375
2-[(3,5-difluorophenyl)methylsulfanyl]-5-[(3R)-3-methylpiperidin-1-yl]sulfonyl-1-[[(2R)-oxolan-2-yl]methyl]benzimidazole
CID 129424450

Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-2-[(3,5-difluorophenyl)methylsulfanyl]-5-pyrrolidin-1-ylsulfonylbenzimidazole?
The IUPAC name of 1-cyclopentyl-2-[(3,5-difluorophenyl)methylsulfanyl]-5-pyrrolidin-1-ylsulfonylbenzimidazole (CID 46096195) is 1-cyclopentyl-2-[(3,5-difluorophenyl)methylsulfanyl]-5-pyrrolidin-1-ylsulfonylbenzimidazole.
What is the SMILES notation for 1-cyclopentyl-2-[(3,5-difluorophenyl)methylsulfanyl]-5-pyrrolidin-1-ylsulfonylbenzimidazole?
The canonical SMILES for 1-cyclopentyl-2-[(3,5-difluorophenyl)methylsulfanyl]-5-pyrrolidin-1-ylsulfonylbenzimidazole is O=S(=O)(c1ccc2c(c1)nc(SCc1cc(F)cc(F)c1)n2C1CCCC1)N1CCCC1.
What is the InChIKey of 1-cyclopentyl-2-[(3,5-difluorophenyl)methylsulfanyl]-5-pyrrolidin-1-ylsulfonylbenzimidazole?
The InChIKey is LDNFVQFIGWUMKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F2N3O2S2/c24-17-11-16(12-18(25)13-17)15-31-23-26-21-14-20(32(29,30)27-9-3-4-10-27)7-8-22(21)28(23)19-5-1-2-6-19/h7-8,11-14,19H,1-6,9-10,15H2.
What are the key properties of 1-cyclopentyl-2-[(3,5-difluorophenyl)methylsulfanyl]-5-pyrrolidin-1-ylsulfonylbenzimidazole?
1-cyclopentyl-2-[(3,5-difluorophenyl)methylsulfanyl]-5-pyrrolidin-1-ylsulfonylbenzimidazole has a molecular weight of 477.60 g/mol, XLogP of 5.51, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-2-[(3,5-difluorophenyl)methylsulfanyl]-5-pyrrolidin-1-ylsulfonylbenzimidazole is sourced from PubChem (CID 46096195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).