4-(methanesulfonamido)-3,5-dimethylbenzenesulfonic acid

C9H13NO5S2 — CID 14317961

IUPAC4-(methanesulfonamido)-3,5-dimethylbenzenesulfonic acid
SMILESCc1cc(S(=O)(=O)O)cc(C)c1NS(C)(=O)=O
InChIInChI=1S/C9H13NO5S2/c1-6-4-8(17(13,14)15)5-7(2)9(6)10-16(3,11)12/h4-5,10H,1-3H3,(H,13,14,15)
InChIKeyBRTVSOWSKBMIPX-UHFFFAOYSA-N
MW279.34 g/mol
LogP0.92
Rot. Bonds3

About 4-(methanesulfonamido)-3,5-dimethylbenzenesulfonic acid

4-(methanesulfonamido)-3,5-dimethylbenzenesulfonic acid (PubChem CID 14317961) has the molecular formula C9H13NO5S2 and a molecular weight of 279.34 g/mol. Its IUPAC name is 4-(methanesulfonamido)-3,5-dimethylbenzenesulfonic acid.

Molecular Properties

Compound Name4-(methanesulfonamido)-3,5-dimethylbenzenesulfonic acid
PubChem CID14317961
Molecular FormulaC9H13NO5S2
Molecular Weight279.34 g/mol
Exact Mass279.02
IUPAC Name4-(methanesulfonamido)-3,5-dimethylbenzenesulfonic acid
SMILESCc1cc(S(=O)(=O)O)cc(C)c1NS(C)(=O)=O
InChIInChI=1S/C9H13NO5S2/c1-6-4-8(17(13,14)15)5-7(2)9(6)10-16(3,11)12/h4-5,10H,1-3H3,(H,13,14,15)
InChIKeyBRTVSOWSKBMIPX-UHFFFAOYSA-N
XLogP0.92
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 4-(methanesulfonamido)-3,5-dimethylbenzenesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-Amino-3-methylbenzenesulfonic acid
CID 7384
Benzenesulfonic acid, 2-amino-3,5-dimethyl-
CID 66608
benzenesulfonic acid, 4-amino-3-methyl-, monosodium salt
CID 23695986
N-(2,6-dimethylphenyl)methanesulfonamide
CID 686475
Benzenesulfonic acid, 4-amino-2,5-dimethyl-
CID 119744
Sodium 4-amino-m-xylene-5-sulphonate
CID 23684908
N-(2,6-dimethylphenyl)benzenesulfonamide
CID 295225
4-Amino-3,5-dimethylbenzene-1-sulfonic acid
CID 238036
4,4'-Diamino-5,5'-dimethyl(1,1'-biphenyl)-3,3'-disulfonic acid
CID 242059
Benzenesulfonic acid, 4-amino-2,6-dimethyl-
CID 459390
1,3-Benzenedisulfonic acid, 4-amino-5-methyl-
CID 109720
N-(2,6-dimethylphenyl)-4-[(methylsulfonyl)amino]benzenesulfonamide
CID 1311536

Frequently Asked Questions

What is the IUPAC name of 4-(methanesulfonamido)-3,5-dimethylbenzenesulfonic acid?
The IUPAC name of 4-(methanesulfonamido)-3,5-dimethylbenzenesulfonic acid (CID 14317961) is 4-(methanesulfonamido)-3,5-dimethylbenzenesulfonic acid.
What is the SMILES notation for 4-(methanesulfonamido)-3,5-dimethylbenzenesulfonic acid?
The canonical SMILES for 4-(methanesulfonamido)-3,5-dimethylbenzenesulfonic acid is Cc1cc(S(=O)(=O)O)cc(C)c1NS(C)(=O)=O.
What is the InChIKey of 4-(methanesulfonamido)-3,5-dimethylbenzenesulfonic acid?
The InChIKey is BRTVSOWSKBMIPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO5S2/c1-6-4-8(17(13,14)15)5-7(2)9(6)10-16(3,11)12/h4-5,10H,1-3H3,(H,13,14,15).
What are the key properties of 4-(methanesulfonamido)-3,5-dimethylbenzenesulfonic acid?
4-(methanesulfonamido)-3,5-dimethylbenzenesulfonic acid has a molecular weight of 279.34 g/mol, XLogP of 0.92, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methanesulfonamido)-3,5-dimethylbenzenesulfonic acid is sourced from PubChem (CID 14317961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).