3-[(3-methyl-5-propan-2-yl-1-benzofuran-2-yl)sulfonylamino]benzoic acid

C19H19NO5S — CID 56943086

IUPAC3-[(3-methyl-5-propan-2-yl-1-benzofuran-2-yl)sulfonylamino]benzoic acid
SMILESCc1c(S(=O)(=O)Nc2cccc(C(=O)O)c2)oc2ccc(C(C)C)cc12
InChIInChI=1S/C19H19NO5S/c1-11(2)13-7-8-17-16(10-13)12(3)19(25-17)26(23,24)20-15-6-4-5-14(9-15)18(21)22/h4-11,20H,1-3H3,(H,21,22)
InChIKeyABHSBMGUZSTJRL-UHFFFAOYSA-N
MW373.43 g/mol
LogP4.36
Rot. Bonds5

About 3-[(3-methyl-5-propan-2-yl-1-benzofuran-2-yl)sulfonylamino]benzoic acid

3-[(3-methyl-5-propan-2-yl-1-benzofuran-2-yl)sulfonylamino]benzoic acid (PubChem CID 56943086) has the molecular formula C19H19NO5S and a molecular weight of 373.43 g/mol. Its IUPAC name is 3-[(3-methyl-5-propan-2-yl-1-benzofuran-2-yl)sulfonylamino]benzoic acid.

Molecular Properties

Compound Name3-[(3-methyl-5-propan-2-yl-1-benzofuran-2-yl)sulfonylamino]benzoic acid
PubChem CID56943086
Molecular FormulaC19H19NO5S
Molecular Weight373.43 g/mol
Exact Mass373.10
IUPAC Name3-[(3-methyl-5-propan-2-yl-1-benzofuran-2-yl)sulfonylamino]benzoic acid
SMILESCc1c(S(=O)(=O)Nc2cccc(C(=O)O)c2)oc2ccc(C(C)C)cc12
InChIInChI=1S/C19H19NO5S/c1-11(2)13-7-8-17-16(10-13)12(3)19(25-17)26(23,24)20-15-6-4-5-14(9-15)18(21)22/h4-11,20H,1-3H3,(H,21,22)
InChIKeyABHSBMGUZSTJRL-UHFFFAOYSA-N
XLogP4.36
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

dibenzofuran (DBF) scaffold, (S)-7
CID 25064051
N-(3-acetyl-2-methyl-1-benzofuran-5-yl)-4-methylbenzenesulfonamide
CID 789221
Phenol-dronedarone
CID 70653166
Dronedarone metabolite H25b
CID 71495101
5-(4-Carboxy-benzenesulfonylamino)-2-methyl-benzofuran-3-carboxylic acid 2-methoxy-ethyl ester
CID 654888
4-(3-Acetyl-2-methyl-benzofuran-5-ylsulfamoyl)-benzoic acid
CID 1094890
4-[(3-Ethoxycarbonyl-2-methyl-1-benzofuran-5-yl)sulfamoyl]benzoic acid
CID 1094891
4-({[8-(Tert-butyl)-6,7,8,9-tetrahydrodibenzo[b,d]furan-2-yl]amino}sulfonyl)benzoic acid
CID 4159935
4-fluoro-2-methyl-N-(8-methyl-6,7,8,9-tetrahydrodibenzo[b,d]furan-2-yl)benzenesulfonamide
CID 5181808
3-{[(3-Acetyl-2-methyl-1-benzofuran-5-yl)amino]sulfonyl}benzoic acid
CID 1159989
2-Methyl-5-[(phenylsulfonyl)amino]-1-benzofuran-3-carboxylic acid
CID 288666
5-{[(4-Methoxyphenyl)sulfonyl]amino}-2-methyl-1-benzofuran-3-carboxylic acid
CID 1079377

Frequently Asked Questions

What is the IUPAC name of 3-[(3-methyl-5-propan-2-yl-1-benzofuran-2-yl)sulfonylamino]benzoic acid?
The IUPAC name of 3-[(3-methyl-5-propan-2-yl-1-benzofuran-2-yl)sulfonylamino]benzoic acid (CID 56943086) is 3-[(3-methyl-5-propan-2-yl-1-benzofuran-2-yl)sulfonylamino]benzoic acid.
What is the SMILES notation for 3-[(3-methyl-5-propan-2-yl-1-benzofuran-2-yl)sulfonylamino]benzoic acid?
The canonical SMILES for 3-[(3-methyl-5-propan-2-yl-1-benzofuran-2-yl)sulfonylamino]benzoic acid is Cc1c(S(=O)(=O)Nc2cccc(C(=O)O)c2)oc2ccc(C(C)C)cc12.
What is the InChIKey of 3-[(3-methyl-5-propan-2-yl-1-benzofuran-2-yl)sulfonylamino]benzoic acid?
The InChIKey is ABHSBMGUZSTJRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO5S/c1-11(2)13-7-8-17-16(10-13)12(3)19(25-17)26(23,24)20-15-6-4-5-14(9-15)18(21)22/h4-11,20H,1-3H3,(H,21,22).
What are the key properties of 3-[(3-methyl-5-propan-2-yl-1-benzofuran-2-yl)sulfonylamino]benzoic acid?
3-[(3-methyl-5-propan-2-yl-1-benzofuran-2-yl)sulfonylamino]benzoic acid has a molecular weight of 373.43 g/mol, XLogP of 4.36, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methyl-5-propan-2-yl-1-benzofuran-2-yl)sulfonylamino]benzoic acid is sourced from PubChem (CID 56943086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).