1-cyclopentyl-2-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-5-pyrrolidin-1-ylsulfonylbenzimidazole

C24H27F2N3O3S2 — CID 46096250

IUPAC1-cyclopentyl-2-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-5-pyrrolidin-1-ylsulfonylbenzimidazole
SMILESO=S(=O)(c1ccc2c(c1)nc(SCc1ccccc1OC(F)F)n2C1CCCC1)N1CCCC1
InChIInChI=1S/C24H27F2N3O3S2/c25-23(26)32-22-10-4-1-7-17(22)16-33-24-27-20-15-19(34(30,31)28-13-5-6-14-28)11-12-21(20)29(24)18-8-2-3-9-18/h1,4,7,10-12,15,18,23H,2-3,5-6,8-9,13-14,16H2
InChIKeyNTOFPGBSKCDDQG-UHFFFAOYSA-N
MW507.63 g/mol
LogP5.83
Rot. Bonds8

About 1-cyclopentyl-2-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-5-pyrrolidin-1-ylsulfonylbenzimidazole

1-cyclopentyl-2-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-5-pyrrolidin-1-ylsulfonylbenzimidazole (PubChem CID 46096250) has the molecular formula C24H27F2N3O3S2 and a molecular weight of 507.63 g/mol. Its IUPAC name is 1-cyclopentyl-2-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-5-pyrrolidin-1-ylsulfonylbenzimidazole.

Molecular Properties

Compound Name1-cyclopentyl-2-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-5-pyrrolidin-1-ylsulfonylbenzimidazole
PubChem CID46096250
Molecular FormulaC24H27F2N3O3S2
Molecular Weight507.63 g/mol
Exact Mass507.15
IUPAC Name1-cyclopentyl-2-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-5-pyrrolidin-1-ylsulfonylbenzimidazole
SMILESO=S(=O)(c1ccc2c(c1)nc(SCc1ccccc1OC(F)F)n2C1CCCC1)N1CCCC1
InChIInChI=1S/C24H27F2N3O3S2/c25-23(26)32-22-10-4-1-7-17(22)16-33-24-27-20-15-19(34(30,31)28-13-5-6-14-28)11-12-21(20)29(24)18-8-2-3-9-18/h1,4,7,10-12,15,18,23H,2-3,5-6,8-9,13-14,16H2
InChIKeyNTOFPGBSKCDDQG-UHFFFAOYSA-N
XLogP5.83
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.63
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-cyclopentyl-2-[(2-fluoro-3-methylphenyl)methylsulfanyl]-5-pyrrolidin-1-ylsulfonylbenzimidazole
CID 46096203
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
2-[(3-chloro-2-fluorophenyl)methylsulfanyl]-1-cyclopentyl-5-(3-methylpiperidin-1-yl)sulfonylbenzimidazole
CID 46096372
4-[2-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-1-(3-ethoxypropyl)benzimidazol-5-yl]sulfonylmorpholine
CID 46096431
[2-[[1-(cyclopropylmethyl)-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl]sulfanylmethyl]phenyl] acetate
CID 46097818
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
methyl 4-[[1-cyclopentyl-5-(3-methylpiperidin-1-yl)sulfonylbenzimidazol-2-yl]sulfanylmethyl]-3-methoxybenzoate
CID 46098068
2-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-N,N-diethyl-1-propan-2-ylbenzimidazole-5-sulfonamide
CID 46097946
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

Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-2-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-5-pyrrolidin-1-ylsulfonylbenzimidazole?
The IUPAC name of 1-cyclopentyl-2-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-5-pyrrolidin-1-ylsulfonylbenzimidazole (CID 46096250) is 1-cyclopentyl-2-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-5-pyrrolidin-1-ylsulfonylbenzimidazole.
What is the SMILES notation for 1-cyclopentyl-2-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-5-pyrrolidin-1-ylsulfonylbenzimidazole?
The canonical SMILES for 1-cyclopentyl-2-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-5-pyrrolidin-1-ylsulfonylbenzimidazole is O=S(=O)(c1ccc2c(c1)nc(SCc1ccccc1OC(F)F)n2C1CCCC1)N1CCCC1.
What is the InChIKey of 1-cyclopentyl-2-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-5-pyrrolidin-1-ylsulfonylbenzimidazole?
The InChIKey is NTOFPGBSKCDDQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F2N3O3S2/c25-23(26)32-22-10-4-1-7-17(22)16-33-24-27-20-15-19(34(30,31)28-13-5-6-14-28)11-12-21(20)29(24)18-8-2-3-9-18/h1,4,7,10-12,15,18,23H,2-3,5-6,8-9,13-14,16H2.
What are the key properties of 1-cyclopentyl-2-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-5-pyrrolidin-1-ylsulfonylbenzimidazole?
1-cyclopentyl-2-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-5-pyrrolidin-1-ylsulfonylbenzimidazole has a molecular weight of 507.63 g/mol, XLogP of 5.83, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-2-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-5-pyrrolidin-1-ylsulfonylbenzimidazole is sourced from PubChem (CID 46096250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).