3,4-dimethyl-5-[(4-sulfamoylphenyl)sulfamoyl]benzoic acid

C15H16N2O6S2 — CID 7516340

IUPAC3,4-dimethyl-5-[(4-sulfamoylphenyl)sulfamoyl]benzoic acid
SMILESCc1cc(C(=O)O)cc(S(=O)(=O)Nc2ccc(S(N)(=O)=O)cc2)c1C
InChIInChI=1S/C15H16N2O6S2/c1-9-7-11(15(18)19)8-14(10(9)2)25(22,23)17-12-3-5-13(6-4-12)24(16,20)21/h3-8,17H,1-2H3,(H,18,19)(H2,16,20,21)
InChIKeyRLSPPEGHWYGLNT-UHFFFAOYSA-N
MW384.44 g/mol
LogP1.45
Rot. Bonds5

About 3,4-dimethyl-5-[(4-sulfamoylphenyl)sulfamoyl]benzoic acid

3,4-dimethyl-5-[(4-sulfamoylphenyl)sulfamoyl]benzoic acid (PubChem CID 7516340) has the molecular formula C15H16N2O6S2 and a molecular weight of 384.44 g/mol. Its IUPAC name is 3,4-dimethyl-5-[(4-sulfamoylphenyl)sulfamoyl]benzoic acid.

Molecular Properties

Compound Name3,4-dimethyl-5-[(4-sulfamoylphenyl)sulfamoyl]benzoic acid
PubChem CID7516340
Molecular FormulaC15H16N2O6S2
Molecular Weight384.44 g/mol
Exact Mass384.04
IUPAC Name3,4-dimethyl-5-[(4-sulfamoylphenyl)sulfamoyl]benzoic acid
SMILESCc1cc(C(=O)O)cc(S(=O)(=O)Nc2ccc(S(N)(=O)=O)cc2)c1C
InChIInChI=1S/C15H16N2O6S2/c1-9-7-11(15(18)19)8-14(10(9)2)25(22,23)17-12-3-5-13(6-4-12)24(16,20)21/h3-8,17H,1-2H3,(H,18,19)(H2,16,20,21)
InChIKeyRLSPPEGHWYGLNT-UHFFFAOYSA-N
XLogP1.45
TPSA143.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 51.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[4-(dimethylsulfamoyl)phenyl]sulfamoyl]-4,5-dimethylbenzoic acid
CID 7516597
3-[[4-(diethylcarbamoyl)phenyl]sulfamoyl]-4,5-dimethylbenzoic acid
CID 7516649
3-[(3,5-dimethoxyphenyl)sulfamoyl]-4,5-dimethylbenzoic acid
CID 7516474
4-tert-butyl-2,6-dimethyl-N-(4-sulfamoylphenyl)benzenesulfonamide
CID 26951380
3,4-dimethyl-5-[(3-nitrophenyl)sulfamoyl]benzoic acid
CID 886334
3,4-dimethyl-5-[[3-(phenylcarbamoylamino)phenyl]sulfamoyl]benzoic acid
CID 24622089
3-bromo-4-methyl-5-(pyridin-4-ylsulfamoyl)benzoic acid
CID 81460556
3-[(2-fluorophenyl)sulfamoyl]-4,5-dimethylbenzoic acid
CID 805440
4-[(5-amino-2-methylphenyl)sulfonylamino]benzoic acid
CID 14113757
3-[[4-(diethylamino)phenyl]sulfamoyl]-4,5-dimethylbenzoate
CID 9234909
3,5-diamino-2,4,6-trimethyl-N-(4-sulfamoylphenyl)benzenesulfonamide
CID 139292939
3-[[3-(cyclopropylcarbamoyl)phenyl]sulfamoyl]-4,5-dimethylbenzoic acid
CID 22109123

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-5-[(4-sulfamoylphenyl)sulfamoyl]benzoic acid?
The IUPAC name of 3,4-dimethyl-5-[(4-sulfamoylphenyl)sulfamoyl]benzoic acid (CID 7516340) is 3,4-dimethyl-5-[(4-sulfamoylphenyl)sulfamoyl]benzoic acid.
What is the SMILES notation for 3,4-dimethyl-5-[(4-sulfamoylphenyl)sulfamoyl]benzoic acid?
The canonical SMILES for 3,4-dimethyl-5-[(4-sulfamoylphenyl)sulfamoyl]benzoic acid is Cc1cc(C(=O)O)cc(S(=O)(=O)Nc2ccc(S(N)(=O)=O)cc2)c1C.
What is the InChIKey of 3,4-dimethyl-5-[(4-sulfamoylphenyl)sulfamoyl]benzoic acid?
The InChIKey is RLSPPEGHWYGLNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O6S2/c1-9-7-11(15(18)19)8-14(10(9)2)25(22,23)17-12-3-5-13(6-4-12)24(16,20)21/h3-8,17H,1-2H3,(H,18,19)(H2,16,20,21).
What are the key properties of 3,4-dimethyl-5-[(4-sulfamoylphenyl)sulfamoyl]benzoic acid?
3,4-dimethyl-5-[(4-sulfamoylphenyl)sulfamoyl]benzoic acid has a molecular weight of 384.44 g/mol, XLogP of 1.45, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-5-[(4-sulfamoylphenyl)sulfamoyl]benzoic acid is sourced from PubChem (CID 7516340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).