3-[ethyl-(4-methylphenyl)sulfonylamino]benzenesulfonic acid

C15H17NO5S2 — CID 54004952

IUPAC3-[ethyl-(4-methylphenyl)sulfonylamino]benzenesulfonic acid
SMILESCCN(c1cccc(S(=O)(=O)O)c1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C15H17NO5S2/c1-3-16(13-5-4-6-15(11-13)23(19,20)21)22(17,18)14-9-7-12(2)8-10-14/h4-11H,3H2,1-2H3,(H,19,20,21)
InChIKeyKOEYPVPSDQYIQU-UHFFFAOYSA-N
MW355.44 g/mol
LogP2.46
Rot. Bonds5

About 3-[ethyl-(4-methylphenyl)sulfonylamino]benzenesulfonic acid

3-[ethyl-(4-methylphenyl)sulfonylamino]benzenesulfonic acid (PubChem CID 54004952) has the molecular formula C15H17NO5S2 and a molecular weight of 355.44 g/mol. Its IUPAC name is 3-[ethyl-(4-methylphenyl)sulfonylamino]benzenesulfonic acid.

Molecular Properties

Compound Name3-[ethyl-(4-methylphenyl)sulfonylamino]benzenesulfonic acid
PubChem CID54004952
Molecular FormulaC15H17NO5S2
Molecular Weight355.44 g/mol
Exact Mass355.05
IUPAC Name3-[ethyl-(4-methylphenyl)sulfonylamino]benzenesulfonic acid
SMILESCCN(c1cccc(S(=O)(=O)O)c1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C15H17NO5S2/c1-3-16(13-5-4-6-15(11-13)23(19,20)21)22(17,18)14-9-7-12(2)8-10-14/h4-11H,3H2,1-2H3,(H,19,20,21)
InChIKeyKOEYPVPSDQYIQU-UHFFFAOYSA-N
XLogP2.46
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[ethyl-(4-methylphenyl)sulfonylamino]benzenesulfonic 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-acetyl-N-ethyl-N-(3-methylphenyl)benzenesulfonamide
CID 5180970
N-ethyl-N-(3-methylphenyl)-4-(trifluoromethyl)benzenesulfonamide
CID 3835730
N-ethyl-4-(2-methylbutan-2-yl)-N-(3-methylphenyl)benzenesulfonamide
CID 3672777
3-[(N-ethyl-3-sulfoanilino)methyl]benzenesulfonic acid
CID 53425538
N-ethyl-N-(2-hydroxyphenyl)-4-methylbenzenesulfonamide
CID 14196335
N-ethyl-3-[[(4-methylbenzoyl)amino]carbamoyl]-N-phenylbenzenesulfonamide
CID 2421051
4-[ethyl-(3-methylphenyl)sulfamoyl]-N-propan-2-ylbenzamide
CID 109058243
N-(3-aminophenyl)-N-ethyl-4-fluorobenzenesulfonamide
CID 63229929
N-(3-bromophenyl)-N-ethyl-4-fluorobenzenesulfonamide
CID 100502316
2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)-N-methylacetamide
CID 30170999
N-ethyl-N-methylethanamine;4-methylbenzenesulfonic acid
CID 71445382
2-(3-iodo-N-(4-methylphenyl)sulfonylanilino)acetyl chloride
CID 50891265

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-(4-methylphenyl)sulfonylamino]benzenesulfonic acid?
The IUPAC name of 3-[ethyl-(4-methylphenyl)sulfonylamino]benzenesulfonic acid (CID 54004952) is 3-[ethyl-(4-methylphenyl)sulfonylamino]benzenesulfonic acid.
What is the SMILES notation for 3-[ethyl-(4-methylphenyl)sulfonylamino]benzenesulfonic acid?
The canonical SMILES for 3-[ethyl-(4-methylphenyl)sulfonylamino]benzenesulfonic acid is CCN(c1cccc(S(=O)(=O)O)c1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 3-[ethyl-(4-methylphenyl)sulfonylamino]benzenesulfonic acid?
The InChIKey is KOEYPVPSDQYIQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO5S2/c1-3-16(13-5-4-6-15(11-13)23(19,20)21)22(17,18)14-9-7-12(2)8-10-14/h4-11H,3H2,1-2H3,(H,19,20,21).
What are the key properties of 3-[ethyl-(4-methylphenyl)sulfonylamino]benzenesulfonic acid?
3-[ethyl-(4-methylphenyl)sulfonylamino]benzenesulfonic acid has a molecular weight of 355.44 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-(4-methylphenyl)sulfonylamino]benzenesulfonic acid is sourced from PubChem (CID 54004952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).