methyl 4-[(6-sulfamoyl-1H-benzimidazol-2-yl)sulfanylmethyl]benzoate

C16H15N3O4S2 — CID 2369074

IUPACmethyl 4-[(6-sulfamoyl-1H-benzimidazol-2-yl)sulfanylmethyl]benzoate
SMILESCOC(=O)c1ccc(CSc2nc3ccc(S(N)(=O)=O)cc3[nH]2)cc1
InChIInChI=1S/C16H15N3O4S2/c1-23-15(20)11-4-2-10(3-5-11)9-24-16-18-13-7-6-12(25(17,21)22)8-14(13)19-16/h2-8H,9H2,1H3,(H,18,19)(H2,17,21,22)
InChIKeyVAUANUARCQCTPS-UHFFFAOYSA-N
MW377.45 g/mol
LogP2.29
Rot. Bonds5

About methyl 4-[(6-sulfamoyl-1H-benzimidazol-2-yl)sulfanylmethyl]benzoate

methyl 4-[(6-sulfamoyl-1H-benzimidazol-2-yl)sulfanylmethyl]benzoate (PubChem CID 2369074) has the molecular formula C16H15N3O4S2 and a molecular weight of 377.45 g/mol. Its IUPAC name is methyl 4-[(6-sulfamoyl-1H-benzimidazol-2-yl)sulfanylmethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(6-sulfamoyl-1H-benzimidazol-2-yl)sulfanylmethyl]benzoate
PubChem CID2369074
Molecular FormulaC16H15N3O4S2
Molecular Weight377.45 g/mol
Exact Mass377.05
IUPAC Namemethyl 4-[(6-sulfamoyl-1H-benzimidazol-2-yl)sulfanylmethyl]benzoate
SMILESCOC(=O)c1ccc(CSc2nc3ccc(S(N)(=O)=O)cc3[nH]2)cc1
InChIInChI=1S/C16H15N3O4S2/c1-23-15(20)11-4-2-10(3-5-11)9-24-16-18-13-7-6-12(25(17,21)22)8-14(13)19-16/h2-8H,9H2,1H3,(H,18,19)(H2,17,21,22)
InChIKeyVAUANUARCQCTPS-UHFFFAOYSA-N
XLogP2.29
TPSA115.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.45
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-[(4,5-dichloro-1H-imidazol-2-yl)sulfanylmethyl]benzoate;hydrochloride
CID 139828013
N-(4-aminothiophen-3-yl)-4-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]benzamide
CID 10295050
4-[(5,6-dimethoxy-1H-benzimidazol-2-yl)sulfanylmethyl]benzoic acid
CID 66622080
methyl 4-[[6-oxo-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanylmethyl]benzoate
CID 136686337
N-phenyl-N-propan-2-yl-2-[(6-sulfamoyl-1H-benzimidazol-2-yl)sulfanyl]acetamide
CID 2366378
methyl 4-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanylmethyl]benzoate
CID 135561481
methyl 2-[(8-nitroquinolin-2-yl)methylsulfanyl]-3H-benzimidazole-5-carboxylate
CID 139812498
N-(2,4-dimethylphenyl)-4-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]benzamide
CID 1269715
methyl 4-[(3-oxo-4H-quinoxalin-2-yl)sulfanylmethyl]benzoate
CID 4092252
2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-2-phenyl-N-[(4-sulfamoylphenyl)methyl]acetamide
CID 132953917
methyl 2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-4-oxo-3H-quinazoline-7-carboxylate
CID 135600161
methyl 2-(2-ethylsulfanyl-3H-benzimidazol-5-yl)acetate
CID 135263173

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(6-sulfamoyl-1H-benzimidazol-2-yl)sulfanylmethyl]benzoate?
The IUPAC name of methyl 4-[(6-sulfamoyl-1H-benzimidazol-2-yl)sulfanylmethyl]benzoate (CID 2369074) is methyl 4-[(6-sulfamoyl-1H-benzimidazol-2-yl)sulfanylmethyl]benzoate.
What is the SMILES notation for methyl 4-[(6-sulfamoyl-1H-benzimidazol-2-yl)sulfanylmethyl]benzoate?
The canonical SMILES for methyl 4-[(6-sulfamoyl-1H-benzimidazol-2-yl)sulfanylmethyl]benzoate is COC(=O)c1ccc(CSc2nc3ccc(S(N)(=O)=O)cc3[nH]2)cc1.
What is the InChIKey of methyl 4-[(6-sulfamoyl-1H-benzimidazol-2-yl)sulfanylmethyl]benzoate?
The InChIKey is VAUANUARCQCTPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O4S2/c1-23-15(20)11-4-2-10(3-5-11)9-24-16-18-13-7-6-12(25(17,21)22)8-14(13)19-16/h2-8H,9H2,1H3,(H,18,19)(H2,17,21,22).
What are the key properties of methyl 4-[(6-sulfamoyl-1H-benzimidazol-2-yl)sulfanylmethyl]benzoate?
methyl 4-[(6-sulfamoyl-1H-benzimidazol-2-yl)sulfanylmethyl]benzoate has a molecular weight of 377.45 g/mol, XLogP of 2.29, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(6-sulfamoyl-1H-benzimidazol-2-yl)sulfanylmethyl]benzoate is sourced from PubChem (CID 2369074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).