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

C22H23F2N3O2S2 — CID 46096208

IUPAC1-(cyclopropylmethyl)-2-[(2,3-difluorophenyl)methylsulfanyl]-5-pyrrolidin-1-ylsulfonylbenzimidazole
SMILESO=S(=O)(c1ccc2c(c1)nc(SCc1cccc(F)c1F)n2CC1CC1)N1CCCC1
InChIInChI=1S/C22H23F2N3O2S2/c23-18-5-3-4-16(21(18)24)14-30-22-25-19-12-17(31(28,29)26-10-1-2-11-26)8-9-20(19)27(22)13-15-6-7-15/h3-5,8-9,12,15H,1-2,6-7,10-11,13-14H2
InChIKeyDEEHEOUMAZBVOM-UHFFFAOYSA-N
MW463.58 g/mol
LogP4.80
Rot. Bonds7

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

1-(cyclopropylmethyl)-2-[(2,3-difluorophenyl)methylsulfanyl]-5-pyrrolidin-1-ylsulfonylbenzimidazole (PubChem CID 46096208) has the molecular formula C22H23F2N3O2S2 and a molecular weight of 463.58 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-2-[(2,3-difluorophenyl)methylsulfanyl]-5-pyrrolidin-1-ylsulfonylbenzimidazole.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-2-[(2,3-difluorophenyl)methylsulfanyl]-5-pyrrolidin-1-ylsulfonylbenzimidazole
PubChem CID46096208
Molecular FormulaC22H23F2N3O2S2
Molecular Weight463.58 g/mol
Exact Mass463.12
IUPAC Name1-(cyclopropylmethyl)-2-[(2,3-difluorophenyl)methylsulfanyl]-5-pyrrolidin-1-ylsulfonylbenzimidazole
SMILESO=S(=O)(c1ccc2c(c1)nc(SCc1cccc(F)c1F)n2CC1CC1)N1CCCC1
InChIInChI=1S/C22H23F2N3O2S2/c23-18-5-3-4-16(21(18)24)14-30-22-25-19-12-17(31(28,29)26-10-1-2-11-26)8-9-20(19)27(22)13-15-6-7-15/h3-5,8-9,12,15H,1-2,6-7,10-11,13-14H2
InChIKeyDEEHEOUMAZBVOM-UHFFFAOYSA-N
XLogP4.80
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.58
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[2-[(2,3-difluorophenyl)methylsulfanyl]-1-(oxolan-2-ylmethyl)benzimidazol-5-yl]sulfonylmorpholine
CID 46096187
[2-[[1-(cyclopropylmethyl)-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl]sulfanylmethyl]phenyl] acetate
CID 46097818
4-[2-[(2,3-difluorophenyl)methylsulfanyl]-1-ethylbenzimidazol-5-yl]sulfonylmorpholine
CID 24523596
2-[(2,3-difluorophenyl)methylsulfanyl]-5-[(3S)-3-methylpiperidin-1-yl]sulfonyl-1-[[(2S)-oxolan-2-yl]methyl]benzimidazole
CID 92819003
1-[[(2R)-oxolan-2-yl]methyl]-5-pyrrolidin-1-ylsulfonyl-2-[(2,3,4,5-tetrafluorophenyl)methylsulfanyl]benzimidazole
CID 98394189
1-cyclopentyl-2-[(2-fluoro-3-methylphenyl)methylsulfanyl]-5-pyrrolidin-1-ylsulfonylbenzimidazole
CID 46096203
2-[(3-chloro-2-fluorophenyl)methylsulfanyl]-5-(3-methylpiperidin-1-yl)sulfonyl-1-(oxolan-2-ylmethyl)benzimidazole
CID 46096180
1-(oxolan-2-ylmethyl)-2-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]-5-pyrrolidin-1-ylsulfonylbenzimidazole
CID 46096059
1-[[(2S)-oxolan-2-yl]methyl]-2-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]-5-pyrrolidin-1-ylsulfonylbenzimidazole
CID 98394369
4-[2-[(2,6-difluorophenyl)methylsulfanyl]-1-[[(2S)-oxolan-2-yl]methyl]benzimidazol-5-yl]sulfonylmorpholine
CID 92818804
2-[(3-chloro-2-fluorophenyl)methylsulfanyl]-1-cyclopentyl-5-(3-methylpiperidin-1-yl)sulfonylbenzimidazole
CID 46096372
2-[(2-fluoro-3-methylphenyl)methylsulfanyl]-5-[(3R)-3-methylpiperidin-1-yl]sulfonyl-1-[[(2R)-oxolan-2-yl]methyl]benzimidazole
CID 129424410

Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-2-[(2,3-difluorophenyl)methylsulfanyl]-5-pyrrolidin-1-ylsulfonylbenzimidazole?
The IUPAC name of 1-(cyclopropylmethyl)-2-[(2,3-difluorophenyl)methylsulfanyl]-5-pyrrolidin-1-ylsulfonylbenzimidazole (CID 46096208) is 1-(cyclopropylmethyl)-2-[(2,3-difluorophenyl)methylsulfanyl]-5-pyrrolidin-1-ylsulfonylbenzimidazole.
What is the SMILES notation for 1-(cyclopropylmethyl)-2-[(2,3-difluorophenyl)methylsulfanyl]-5-pyrrolidin-1-ylsulfonylbenzimidazole?
The canonical SMILES for 1-(cyclopropylmethyl)-2-[(2,3-difluorophenyl)methylsulfanyl]-5-pyrrolidin-1-ylsulfonylbenzimidazole is O=S(=O)(c1ccc2c(c1)nc(SCc1cccc(F)c1F)n2CC1CC1)N1CCCC1.
What is the InChIKey of 1-(cyclopropylmethyl)-2-[(2,3-difluorophenyl)methylsulfanyl]-5-pyrrolidin-1-ylsulfonylbenzimidazole?
The InChIKey is DEEHEOUMAZBVOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2N3O2S2/c23-18-5-3-4-16(21(18)24)14-30-22-25-19-12-17(31(28,29)26-10-1-2-11-26)8-9-20(19)27(22)13-15-6-7-15/h3-5,8-9,12,15H,1-2,6-7,10-11,13-14H2.
What are the key properties of 1-(cyclopropylmethyl)-2-[(2,3-difluorophenyl)methylsulfanyl]-5-pyrrolidin-1-ylsulfonylbenzimidazole?
1-(cyclopropylmethyl)-2-[(2,3-difluorophenyl)methylsulfanyl]-5-pyrrolidin-1-ylsulfonylbenzimidazole has a molecular weight of 463.58 g/mol, XLogP of 4.80, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)-2-[(2,3-difluorophenyl)methylsulfanyl]-5-pyrrolidin-1-ylsulfonylbenzimidazole is sourced from PubChem (CID 46096208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).