2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-1-propylbenzimidazole-5-sulfonamide

C20H23N3O4S2 — CID 30798737

IUPAC2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-1-propylbenzimidazole-5-sulfonamide
SMILESCCCn1c(SCc2cc(C(C)=O)ccc2OC)nc2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C20H23N3O4S2/c1-4-9-23-18-7-6-16(29(21,25)26)11-17(18)22-20(23)28-12-15-10-14(13(2)24)5-8-19(15)27-3/h5-8,10-11H,4,9,12H2,1-3H3,(H2,21,25,26)
InChIKeyXJWHFOIWLFJPRG-UHFFFAOYSA-N
MW433.56 g/mol
LogP3.60
Rot. Bonds8

About 2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-1-propylbenzimidazole-5-sulfonamide

2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-1-propylbenzimidazole-5-sulfonamide (PubChem CID 30798737) has the molecular formula C20H23N3O4S2 and a molecular weight of 433.56 g/mol. Its IUPAC name is 2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-1-propylbenzimidazole-5-sulfonamide.

Molecular Properties

Compound Name2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-1-propylbenzimidazole-5-sulfonamide
PubChem CID30798737
Molecular FormulaC20H23N3O4S2
Molecular Weight433.56 g/mol
Exact Mass433.11
IUPAC Name2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-1-propylbenzimidazole-5-sulfonamide
SMILESCCCn1c(SCc2cc(C(C)=O)ccc2OC)nc2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C20H23N3O4S2/c1-4-9-23-18-7-6-16(29(21,25)26)11-17(18)22-20(23)28-12-15-10-14(13(2)24)5-8-19(15)27-3/h5-8,10-11H,4,9,12H2,1-3H3,(H2,21,25,26)
InChIKeyXJWHFOIWLFJPRG-UHFFFAOYSA-N
XLogP3.60
TPSA104.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.56
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-ethyl-2-[(2-methoxy-5-methylphenyl)methylsulfanyl]benzimidazole-5-sulfonamide
CID 7599106
2-(2-oxopropylsulfanyl)-1-propylbenzimidazole-5-sulfonamide
CID 40657918
2-[2-(3,4-dimethylphenyl)-2-oxoethyl]sulfanyl-1-propylbenzimidazole-5-sulfonamide
CID 40743311
2-[(4-fluorophenyl)methylsulfanyl]-1-propylbenzimidazole-5-sulfonamide
CID 30798918
2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-1-propylbenzimidazole-5-sulfonamide
CID 40685357
2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1-propylbenzimidazole-5-sulfonamide
CID 134012414
2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 3415698
2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-(2-methoxyphenyl)acetamide
CID 4798979
2-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1-propylbenzimidazole-5-sulfonamide
CID 16601760
1-[4-ethoxy-3-[[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylmethyl]phenyl]ethanone
CID 112775591
1-butyl-2-[(2-cyanophenyl)methylsulfanyl]benzimidazole-5-sulfonamide
CID 7506824
1-butyl-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylbenzimidazole-5-sulfonamide
CID 25047932

Frequently Asked Questions

What is the IUPAC name of 2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-1-propylbenzimidazole-5-sulfonamide?
The IUPAC name of 2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-1-propylbenzimidazole-5-sulfonamide (CID 30798737) is 2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-1-propylbenzimidazole-5-sulfonamide.
What is the SMILES notation for 2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-1-propylbenzimidazole-5-sulfonamide?
The canonical SMILES for 2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-1-propylbenzimidazole-5-sulfonamide is CCCn1c(SCc2cc(C(C)=O)ccc2OC)nc2cc(S(N)(=O)=O)ccc21.
What is the InChIKey of 2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-1-propylbenzimidazole-5-sulfonamide?
The InChIKey is XJWHFOIWLFJPRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O4S2/c1-4-9-23-18-7-6-16(29(21,25)26)11-17(18)22-20(23)28-12-15-10-14(13(2)24)5-8-19(15)27-3/h5-8,10-11H,4,9,12H2,1-3H3,(H2,21,25,26).
What are the key properties of 2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-1-propylbenzimidazole-5-sulfonamide?
2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-1-propylbenzimidazole-5-sulfonamide has a molecular weight of 433.56 g/mol, XLogP of 3.60, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-1-propylbenzimidazole-5-sulfonamide is sourced from PubChem (CID 30798737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).