3-(methylsulfanylmethyl)-N-(3-sulfamoylphenyl)-1-benzofuran-2-carboxamide

C17H16N2O4S2 — CID 4780812

IUPAC3-(methylsulfanylmethyl)-N-(3-sulfamoylphenyl)-1-benzofuran-2-carboxamide
SMILESCSCc1c(C(=O)Nc2cccc(S(N)(=O)=O)c2)oc2ccccc12
InChIInChI=1S/C17H16N2O4S2/c1-24-10-14-13-7-2-3-8-15(13)23-16(14)17(20)19-11-5-4-6-12(9-11)25(18,21)22/h2-9H,10H2,1H3,(H,19,20)(H2,18,21,22)
InChIKeyYPWHNBJAKMFGEM-UHFFFAOYSA-N
MW376.46 g/mol
LogP3.20
Rot. Bonds5

About 3-(methylsulfanylmethyl)-N-(3-sulfamoylphenyl)-1-benzofuran-2-carboxamide

3-(methylsulfanylmethyl)-N-(3-sulfamoylphenyl)-1-benzofuran-2-carboxamide (PubChem CID 4780812) has the molecular formula C17H16N2O4S2 and a molecular weight of 376.46 g/mol. Its IUPAC name is 3-(methylsulfanylmethyl)-N-(3-sulfamoylphenyl)-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name3-(methylsulfanylmethyl)-N-(3-sulfamoylphenyl)-1-benzofuran-2-carboxamide
PubChem CID4780812
Molecular FormulaC17H16N2O4S2
Molecular Weight376.46 g/mol
Exact Mass376.06
IUPAC Name3-(methylsulfanylmethyl)-N-(3-sulfamoylphenyl)-1-benzofuran-2-carboxamide
SMILESCSCc1c(C(=O)Nc2cccc(S(N)(=O)=O)c2)oc2ccccc12
InChIInChI=1S/C17H16N2O4S2/c1-24-10-14-13-7-2-3-8-15(13)23-16(14)17(20)19-11-5-4-6-12(9-11)25(18,21)22/h2-9H,10H2,1H3,(H,19,20)(H2,18,21,22)
InChIKeyYPWHNBJAKMFGEM-UHFFFAOYSA-N
XLogP3.20
TPSA102.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-(cyclopropylsulfamoyl)phenyl]-3-(methylsulfanylmethyl)-1-benzofuran-2-carboxamide
CID 24582389
N-(3-acetylphenyl)-3-(methylsulfanylmethyl)-1-benzofuran-2-carboxamide
CID 2679006
N-(3,4-dimethoxyphenyl)-3-(methylsulfanylmethyl)-1-benzofuran-2-carboxamide
CID 17438326
N-(4-bromo-2-methylphenyl)-3-(methylsulfanylmethyl)-1-benzofuran-2-carboxamide
CID 26731468
4-methyl-N-(3-sulfamoylphenyl)-1,3-oxazole-5-carboxamide
CID 79487576
3-(methylsulfanylmethyl)-N-(5-methyl-1,3-thiazol-2-yl)-1-benzofuran-2-carboxamide
CID 17460072
3-(methoxymethyl)-N-[3-(methylcarbamoyl)phenyl]-1-benzofuran-2-carboxamide
CID 18084321
3-(methylsulfanylmethyl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-1-benzofuran-2-carboxamide
CID 17406317
4-methyl-N-(3-sulfamoylphenyl)-1,2-oxazole-5-carboxamide
CID 66335294
3-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-N-(3-methylphenyl)-1-benzofuran-2-carboxamide
CID 8871580
N-(3-acetamidophenyl)-3-(phenoxymethyl)-1-benzofuran-2-carboxamide
CID 7914455
N-(4-acetyl-1,3-thiazol-2-yl)-3-(methylsulfanylmethyl)-1-benzofuran-2-carboxamide
CID 17402075

Frequently Asked Questions

What is the IUPAC name of 3-(methylsulfanylmethyl)-N-(3-sulfamoylphenyl)-1-benzofuran-2-carboxamide?
The IUPAC name of 3-(methylsulfanylmethyl)-N-(3-sulfamoylphenyl)-1-benzofuran-2-carboxamide (CID 4780812) is 3-(methylsulfanylmethyl)-N-(3-sulfamoylphenyl)-1-benzofuran-2-carboxamide.
What is the SMILES notation for 3-(methylsulfanylmethyl)-N-(3-sulfamoylphenyl)-1-benzofuran-2-carboxamide?
The canonical SMILES for 3-(methylsulfanylmethyl)-N-(3-sulfamoylphenyl)-1-benzofuran-2-carboxamide is CSCc1c(C(=O)Nc2cccc(S(N)(=O)=O)c2)oc2ccccc12.
What is the InChIKey of 3-(methylsulfanylmethyl)-N-(3-sulfamoylphenyl)-1-benzofuran-2-carboxamide?
The InChIKey is YPWHNBJAKMFGEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O4S2/c1-24-10-14-13-7-2-3-8-15(13)23-16(14)17(20)19-11-5-4-6-12(9-11)25(18,21)22/h2-9H,10H2,1H3,(H,19,20)(H2,18,21,22).
What are the key properties of 3-(methylsulfanylmethyl)-N-(3-sulfamoylphenyl)-1-benzofuran-2-carboxamide?
3-(methylsulfanylmethyl)-N-(3-sulfamoylphenyl)-1-benzofuran-2-carboxamide has a molecular weight of 376.46 g/mol, XLogP of 3.20, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylsulfanylmethyl)-N-(3-sulfamoylphenyl)-1-benzofuran-2-carboxamide is sourced from PubChem (CID 4780812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).