5-[2-(3-cyanophenyl)ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylic acid

C19H16N2O5S — CID 170307499

IUPAC5-[2-(3-cyanophenyl)ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylic acid
SMILESCc1c(C(=O)O)oc2ccc(S(=O)(=O)NCCc3cccc(C#N)c3)cc12
InChIInChI=1S/C19H16N2O5S/c1-12-16-10-15(5-6-17(16)26-18(12)19(22)23)27(24,25)21-8-7-13-3-2-4-14(9-13)11-20/h2-6,9-10,21H,7-8H2,1H3,(H,22,23)
InChIKeyLWZLVVFYQKVCSL-UHFFFAOYSA-N
MW384.41 g/mol
LogP2.83
Rot. Bonds6

About 5-[2-(3-cyanophenyl)ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylic acid

5-[2-(3-cyanophenyl)ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylic acid (PubChem CID 170307499) has the molecular formula C19H16N2O5S and a molecular weight of 384.41 g/mol. Its IUPAC name is 5-[2-(3-cyanophenyl)ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name5-[2-(3-cyanophenyl)ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylic acid
PubChem CID170307499
Molecular FormulaC19H16N2O5S
Molecular Weight384.41 g/mol
Exact Mass384.08
IUPAC Name5-[2-(3-cyanophenyl)ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylic acid
SMILESCc1c(C(=O)O)oc2ccc(S(=O)(=O)NCCc3cccc(C#N)c3)cc12
InChIInChI=1S/C19H16N2O5S/c1-12-16-10-15(5-6-17(16)26-18(12)19(22)23)27(24,25)21-8-7-13-3-2-4-14(9-13)11-20/h2-6,9-10,21H,7-8H2,1H3,(H,22,23)
InChIKeyLWZLVVFYQKVCSL-UHFFFAOYSA-N
XLogP2.83
TPSA120.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.41
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-[2-(4-iodophenyl)ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylic acid
CID 170307649
5-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylic acid
CID 3240137
5-[2-(4-methoxyphenyl)ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylic acid
CID 170307476
ethyl 5-[2-(3-hydroxyphenyl)ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylate
CID 169244621
ethyl 3-methyl-5-[2-[3-(methylamino)phenyl]ethylsulfamoyl]-1-benzofuran-2-carboxylate
CID 170307542
5-[2-(5-methoxy-3-pyridinyl)ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylic acid
CID 170307512
3-cyano-N-[2-(3-fluorophenyl)ethyl]benzenesulfonamide
CID 26545327
3-methyl-5-[(3-nitrophenyl)sulfamoyl]-1-benzofuran-2-carboxylic acid
CID 175978275
5-chlorosulfonyl-3-methyl-1-benzofuran-2-carboxylic acid
CID 53212392
ethyl 3-methyl-5-[(2-phenylacetyl)sulfamoyl]-1-benzofuran-2-carboxylate
CID 169244624
ethyl 5-[2-(5-chlorothiophen-2-yl)ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylate
CID 169244664
5-[1-(3-hydroxyphenyl)ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylic acid
CID 170307561

Frequently Asked Questions

What is the IUPAC name of 5-[2-(3-cyanophenyl)ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylic acid?
The IUPAC name of 5-[2-(3-cyanophenyl)ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylic acid (CID 170307499) is 5-[2-(3-cyanophenyl)ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 5-[2-(3-cyanophenyl)ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 5-[2-(3-cyanophenyl)ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylic acid is Cc1c(C(=O)O)oc2ccc(S(=O)(=O)NCCc3cccc(C#N)c3)cc12.
What is the InChIKey of 5-[2-(3-cyanophenyl)ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylic acid?
The InChIKey is LWZLVVFYQKVCSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O5S/c1-12-16-10-15(5-6-17(16)26-18(12)19(22)23)27(24,25)21-8-7-13-3-2-4-14(9-13)11-20/h2-6,9-10,21H,7-8H2,1H3,(H,22,23).
What are the key properties of 5-[2-(3-cyanophenyl)ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylic acid?
5-[2-(3-cyanophenyl)ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylic acid has a molecular weight of 384.41 g/mol, XLogP of 2.83, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3-cyanophenyl)ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 170307499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).