5-[[4-(2-carboxypropan-2-yl)phenyl]sulfamoyl]-2,3-dimethylbenzoic acid

C19H21NO6S — CID 71851420

IUPAC5-[[4-(2-carboxypropan-2-yl)phenyl]sulfamoyl]-2,3-dimethylbenzoic acid
SMILESCc1cc(S(=O)(=O)Nc2ccc(C(C)(C)C(=O)O)cc2)cc(C(=O)O)c1C
InChIInChI=1S/C19H21NO6S/c1-11-9-15(10-16(12(11)2)17(21)22)27(25,26)20-14-7-5-13(6-8-14)19(3,4)18(23)24/h5-10,20H,1-4H3,(H,21,22)(H,23,24)
InChIKeyQUJDXAFDJKDWDP-UHFFFAOYSA-N
MW391.45 g/mol
LogP3.16
Rot. Bonds6

About 5-[[4-(2-carboxypropan-2-yl)phenyl]sulfamoyl]-2,3-dimethylbenzoic acid

5-[[4-(2-carboxypropan-2-yl)phenyl]sulfamoyl]-2,3-dimethylbenzoic acid (PubChem CID 71851420) has the molecular formula C19H21NO6S and a molecular weight of 391.45 g/mol. Its IUPAC name is 5-[[4-(2-carboxypropan-2-yl)phenyl]sulfamoyl]-2,3-dimethylbenzoic acid.

Molecular Properties

Compound Name5-[[4-(2-carboxypropan-2-yl)phenyl]sulfamoyl]-2,3-dimethylbenzoic acid
PubChem CID71851420
Molecular FormulaC19H21NO6S
Molecular Weight391.45 g/mol
Exact Mass391.11
IUPAC Name5-[[4-(2-carboxypropan-2-yl)phenyl]sulfamoyl]-2,3-dimethylbenzoic acid
SMILESCc1cc(S(=O)(=O)Nc2ccc(C(C)(C)C(=O)O)cc2)cc(C(=O)O)c1C
InChIInChI=1S/C19H21NO6S/c1-11-9-15(10-16(12(11)2)17(21)22)27(25,26)20-14-7-5-13(6-8-14)19(3,4)18(23)24/h5-10,20H,1-4H3,(H,21,22)(H,23,24)
InChIKeyQUJDXAFDJKDWDP-UHFFFAOYSA-N
XLogP3.16
TPSA120.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2,3-dimethyl-5-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]sulfamoyl]benzoic acid
CID 58937151
4-bromo-N-(4-tert-butylphenyl)-3-methylbenzenesulfonamide
CID 7938742
5-[(4-tert-butylphenyl)sulfonylamino]-2-carboxyphenolate
CID 54725188
2-amino-5-[(4-methylphenyl)sulfamoyl]benzoic acid
CID 134108932
4-[(4-iodo-3-methylphenyl)sulfonylamino]benzoic acid
CID 71671368
2-hydroxy-5-[(4-methylphenyl)sulfamoyl]benzoic acid
CID 2133740
3,4-dimethyl-5-[(4-sulfamoylphenyl)sulfamoyl]benzoic acid
CID 7516340
5-[[4-[(3-carboxy-4-hydroxyphenyl)sulfonylamino]phenyl]sulfamoyl]-2-hydroxybenzoic acid
CID 25046771
2-[4-(1H-imidazol-2-ylsulfonylamino)phenyl]-2-methylpropanoic acid
CID 136545524
5-[[4-(5-tert-butyl-1,3-benzoxazol-2-yl)phenyl]sulfamoyl]-2-methylbenzoic acid
CID 58937139
3-[[4-(dimethylsulfamoyl)phenyl]sulfamoyl]-4,5-dimethylbenzoic acid
CID 7516597
2-methyl-2-[4-[(4-methyl-3-methylsulfonylbenzoyl)amino]phenyl]propanoic acid
CID 119253841

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(2-carboxypropan-2-yl)phenyl]sulfamoyl]-2,3-dimethylbenzoic acid?
The IUPAC name of 5-[[4-(2-carboxypropan-2-yl)phenyl]sulfamoyl]-2,3-dimethylbenzoic acid (CID 71851420) is 5-[[4-(2-carboxypropan-2-yl)phenyl]sulfamoyl]-2,3-dimethylbenzoic acid.
What is the SMILES notation for 5-[[4-(2-carboxypropan-2-yl)phenyl]sulfamoyl]-2,3-dimethylbenzoic acid?
The canonical SMILES for 5-[[4-(2-carboxypropan-2-yl)phenyl]sulfamoyl]-2,3-dimethylbenzoic acid is Cc1cc(S(=O)(=O)Nc2ccc(C(C)(C)C(=O)O)cc2)cc(C(=O)O)c1C.
What is the InChIKey of 5-[[4-(2-carboxypropan-2-yl)phenyl]sulfamoyl]-2,3-dimethylbenzoic acid?
The InChIKey is QUJDXAFDJKDWDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO6S/c1-11-9-15(10-16(12(11)2)17(21)22)27(25,26)20-14-7-5-13(6-8-14)19(3,4)18(23)24/h5-10,20H,1-4H3,(H,21,22)(H,23,24).
What are the key properties of 5-[[4-(2-carboxypropan-2-yl)phenyl]sulfamoyl]-2,3-dimethylbenzoic acid?
5-[[4-(2-carboxypropan-2-yl)phenyl]sulfamoyl]-2,3-dimethylbenzoic acid has a molecular weight of 391.45 g/mol, XLogP of 3.16, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(2-carboxypropan-2-yl)phenyl]sulfamoyl]-2,3-dimethylbenzoic acid is sourced from PubChem (CID 71851420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).