2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-(2-methoxyphenyl)-3H-benzimidazole-5-sulfonamide

C22H18N4O4S2 — CID 3478023

IUPAC2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-(2-methoxyphenyl)-3H-benzimidazole-5-sulfonamide
SMILESCOc1ccccc1NS(=O)(=O)c1ccc2nc(CSc3nc4ccccc4o3)[nH]c2c1
InChIInChI=1S/C22H18N4O4S2/c1-29-19-8-4-3-7-17(19)26-32(27,28)14-10-11-15-18(12-14)24-21(23-15)13-31-22-25-16-6-2-5-9-20(16)30-22/h2-12,26H,13H2,1H3,(H,23,24)
InChIKeyUVGYCESPHMGQRF-UHFFFAOYSA-N
MW466.54 g/mol
LogP4.81
Rot. Bonds7

About 2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-(2-methoxyphenyl)-3H-benzimidazole-5-sulfonamide

2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-(2-methoxyphenyl)-3H-benzimidazole-5-sulfonamide (PubChem CID 3478023) has the molecular formula C22H18N4O4S2 and a molecular weight of 466.54 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-(2-methoxyphenyl)-3H-benzimidazole-5-sulfonamide.

Molecular Properties

Compound Name2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-(2-methoxyphenyl)-3H-benzimidazole-5-sulfonamide
PubChem CID3478023
Molecular FormulaC22H18N4O4S2
Molecular Weight466.54 g/mol
Exact Mass466.08
IUPAC Name2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-(2-methoxyphenyl)-3H-benzimidazole-5-sulfonamide
SMILESCOc1ccccc1NS(=O)(=O)c1ccc2nc(CSc3nc4ccccc4o3)[nH]c2c1
InChIInChI=1S/C22H18N4O4S2/c1-29-19-8-4-3-7-17(19)26-32(27,28)14-10-11-15-18(12-14)24-21(23-15)13-31-22-25-16-6-2-5-9-20(16)30-22/h2-12,26H,13H2,1H3,(H,23,24)
InChIKeyUVGYCESPHMGQRF-UHFFFAOYSA-N
XLogP4.81
TPSA110.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.54
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(4-bromophenyl)methylsulfanyl]-N-(2-methoxyphenyl)-1,3-benzoxazole-5-sulfonamide
CID 25037684
2-[[5-[(2-methoxyphenyl)sulfamoyl]-1,3-benzoxazol-2-yl]sulfanyl]-N-(propan-2-ylcarbamoyl)acetamide
CID 16533268
N-benzyl-2-[[5-[(2-methoxyphenyl)sulfamoyl]-1,3-benzoxazol-2-yl]sulfanyl]acetamide
CID 2642267
N-(2-benzoylphenyl)-2-[[5-[(2-methoxyphenyl)sulfamoyl]-1,3-benzoxazol-2-yl]sulfanyl]acetamide
CID 25039293
2-[(1S)-1-cyanoethyl]sulfanyl-N-(2-methoxyphenyl)-1,3-benzoxazole-5-sulfonamide
CID 8926890
ethyl 5-[2-[[5-[(2-methoxyphenyl)sulfamoyl]-1,3-benzoxazol-2-yl]sulfanyl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 2390272
2-amino-N-(2-methoxyphenyl)-1,3-benzoxazole-5-sulfonamide
CID 4962335
2-[1-chloro-2-(4-methylsulfanylphenyl)ethenyl]-N-(2-methoxyphenyl)-3H-benzimidazole-5-sulfonamide
CID 4008566
2-[[5-[(2-methoxyphenyl)sulfamoyl]-1,3-benzoxazol-2-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 41274677
2-[[5-[(2-methoxyphenyl)sulfamoyl]-1,3-benzoxazol-2-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 41254514
N-[3-(dimethylsulfamoyl)phenyl]-2-[[5-[(2-methoxyphenyl)sulfamoyl]-1,3-benzoxazol-2-yl]sulfanyl]acetamide
CID 4689194
2-[[5-[(2-methoxyphenyl)sulfamoyl]-1,3-benzoxazol-2-yl]sulfanyl]-N-(2-methyl-6-propan-2-ylphenyl)acetamide
CID 16533327

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-(2-methoxyphenyl)-3H-benzimidazole-5-sulfonamide?
The IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-(2-methoxyphenyl)-3H-benzimidazole-5-sulfonamide (CID 3478023) is 2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-(2-methoxyphenyl)-3H-benzimidazole-5-sulfonamide.
What is the SMILES notation for 2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-(2-methoxyphenyl)-3H-benzimidazole-5-sulfonamide?
The canonical SMILES for 2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-(2-methoxyphenyl)-3H-benzimidazole-5-sulfonamide is COc1ccccc1NS(=O)(=O)c1ccc2nc(CSc3nc4ccccc4o3)[nH]c2c1.
What is the InChIKey of 2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-(2-methoxyphenyl)-3H-benzimidazole-5-sulfonamide?
The InChIKey is UVGYCESPHMGQRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O4S2/c1-29-19-8-4-3-7-17(19)26-32(27,28)14-10-11-15-18(12-14)24-21(23-15)13-31-22-25-16-6-2-5-9-20(16)30-22/h2-12,26H,13H2,1H3,(H,23,24).
What are the key properties of 2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-(2-methoxyphenyl)-3H-benzimidazole-5-sulfonamide?
2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-(2-methoxyphenyl)-3H-benzimidazole-5-sulfonamide has a molecular weight of 466.54 g/mol, XLogP of 4.81, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-(2-methoxyphenyl)-3H-benzimidazole-5-sulfonamide is sourced from PubChem (CID 3478023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).