[2-[[1-(cyclopropylmethyl)-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl]sulfanylmethyl]phenyl] acetate

C24H27N3O4S2 — CID 46097818

IUPAC[2-[[1-(cyclopropylmethyl)-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl]sulfanylmethyl]phenyl] acetate
SMILESCC(=O)Oc1ccccc1CSc1nc2cc(S(=O)(=O)N3CCCC3)ccc2n1CC1CC1
InChIInChI=1S/C24H27N3O4S2/c1-17(28)31-23-7-3-2-6-19(23)16-32-24-25-21-14-20(33(29,30)26-12-4-5-13-26)10-11-22(21)27(24)15-18-8-9-18/h2-3,6-7,10-11,14,18H,4-5,8-9,12-13,15-16H2,1H3
InChIKeyOWKPHCFLSZJUNS-UHFFFAOYSA-N
MW485.63 g/mol
LogP4.45
Rot. Bonds8

About [2-[[1-(cyclopropylmethyl)-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl]sulfanylmethyl]phenyl] acetate

[2-[[1-(cyclopropylmethyl)-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl]sulfanylmethyl]phenyl] acetate (PubChem CID 46097818) has the molecular formula C24H27N3O4S2 and a molecular weight of 485.63 g/mol. Its IUPAC name is [2-[[1-(cyclopropylmethyl)-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl]sulfanylmethyl]phenyl] acetate.

Molecular Properties

Compound Name[2-[[1-(cyclopropylmethyl)-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl]sulfanylmethyl]phenyl] acetate
PubChem CID46097818
Molecular FormulaC24H27N3O4S2
Molecular Weight485.63 g/mol
Exact Mass485.14
IUPAC Name[2-[[1-(cyclopropylmethyl)-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl]sulfanylmethyl]phenyl] acetate
SMILESCC(=O)Oc1ccccc1CSc1nc2cc(S(=O)(=O)N3CCCC3)ccc2n1CC1CC1
InChIInChI=1S/C24H27N3O4S2/c1-17(28)31-23-7-3-2-6-19(23)16-32-24-25-21-14-20(33(29,30)26-12-4-5-13-26)10-11-22(21)27(24)15-18-8-9-18/h2-3,6-7,10-11,14,18H,4-5,8-9,12-13,15-16H2,1H3
InChIKeyOWKPHCFLSZJUNS-UHFFFAOYSA-N
XLogP4.45
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.63
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

1-(cyclopropylmethyl)-2-[(2,3-difluorophenyl)methylsulfanyl]-5-pyrrolidin-1-ylsulfonylbenzimidazole
CID 46096208
[2-[[5-(diethylsulfamoyl)-1-(oxolan-2-ylmethyl)benzimidazol-2-yl]sulfanylmethyl]phenyl] acetate
CID 46098003
2-[(3-chloro-2-fluorophenyl)methylsulfanyl]-5-(3-methylpiperidin-1-yl)sulfonyl-1-(oxolan-2-ylmethyl)benzimidazole
CID 46096180
1-cyclopentyl-2-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-5-pyrrolidin-1-ylsulfonylbenzimidazole
CID 46096250
methyl 3-methoxy-4-[[5-[(3R)-3-methylpiperidin-1-yl]sulfonyl-1-[[(2S)-oxolan-2-yl]methyl]benzimidazol-2-yl]sulfanylmethyl]benzoate
CID 98404879
2-[(4-methylphenyl)methylsulfanyl]-1-(oxolan-2-ylmethyl)-5-pyrrolidin-1-ylsulfonylbenzimidazole
CID 46096131
1-[[(2R)-oxolan-2-yl]methyl]-5-pyrrolidin-1-ylsulfonyl-2-[(2,3,4,5-tetrafluorophenyl)methylsulfanyl]benzimidazole
CID 98394189
[2-[[5-(diethylsulfamoyl)-1-(furan-2-ylmethyl)benzimidazol-2-yl]sulfanylmethyl]phenyl] acetate
CID 46098009
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-[(2-fluoro-3-methylphenyl)methylsulfanyl]-5-pyrrolidin-1-ylsulfonylbenzimidazole
CID 46096203
2-[(2,3-difluorophenyl)methylsulfanyl]-5-[(3S)-3-methylpiperidin-1-yl]sulfonyl-1-[[(2S)-oxolan-2-yl]methyl]benzimidazole
CID 92819003
1-(oxolan-2-ylmethyl)-2-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]-5-pyrrolidin-1-ylsulfonylbenzimidazole
CID 46096059

Frequently Asked Questions

What is the IUPAC name of [2-[[1-(cyclopropylmethyl)-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl]sulfanylmethyl]phenyl] acetate?
The IUPAC name of [2-[[1-(cyclopropylmethyl)-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl]sulfanylmethyl]phenyl] acetate (CID 46097818) is [2-[[1-(cyclopropylmethyl)-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl]sulfanylmethyl]phenyl] acetate.
What is the SMILES notation for [2-[[1-(cyclopropylmethyl)-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl]sulfanylmethyl]phenyl] acetate?
The canonical SMILES for [2-[[1-(cyclopropylmethyl)-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl]sulfanylmethyl]phenyl] acetate is CC(=O)Oc1ccccc1CSc1nc2cc(S(=O)(=O)N3CCCC3)ccc2n1CC1CC1.
What is the InChIKey of [2-[[1-(cyclopropylmethyl)-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl]sulfanylmethyl]phenyl] acetate?
The InChIKey is OWKPHCFLSZJUNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O4S2/c1-17(28)31-23-7-3-2-6-19(23)16-32-24-25-21-14-20(33(29,30)26-12-4-5-13-26)10-11-22(21)27(24)15-18-8-9-18/h2-3,6-7,10-11,14,18H,4-5,8-9,12-13,15-16H2,1H3.
What are the key properties of [2-[[1-(cyclopropylmethyl)-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl]sulfanylmethyl]phenyl] acetate?
[2-[[1-(cyclopropylmethyl)-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl]sulfanylmethyl]phenyl] acetate has a molecular weight of 485.63 g/mol, XLogP of 4.45, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[1-(cyclopropylmethyl)-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl]sulfanylmethyl]phenyl] acetate is sourced from PubChem (CID 46097818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).