4-hydroxy-3-[(4-methylphenyl)sulfonylamino]benzenesulfonamide

C13H14N2O5S2 — CID 169373397

IUPAC4-hydroxy-3-[(4-methylphenyl)sulfonylamino]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2cc(S(N)(=O)=O)ccc2O)cc1
InChIInChI=1S/C13H14N2O5S2/c1-9-2-4-10(5-3-9)22(19,20)15-12-8-11(21(14,17)18)6-7-13(12)16/h2-8,15-16H,1H3,(H2,14,17,18)
InChIKeyLCDLDQHSAFQLNW-UHFFFAOYSA-N
MW342.40 g/mol
LogP1.15
Rot. Bonds4

About 4-hydroxy-3-[(4-methylphenyl)sulfonylamino]benzenesulfonamide

4-hydroxy-3-[(4-methylphenyl)sulfonylamino]benzenesulfonamide (PubChem CID 169373397) has the molecular formula C13H14N2O5S2 and a molecular weight of 342.40 g/mol. Its IUPAC name is 4-hydroxy-3-[(4-methylphenyl)sulfonylamino]benzenesulfonamide.

Molecular Properties

Compound Name4-hydroxy-3-[(4-methylphenyl)sulfonylamino]benzenesulfonamide
PubChem CID169373397
Molecular FormulaC13H14N2O5S2
Molecular Weight342.40 g/mol
Exact Mass342.03
IUPAC Name4-hydroxy-3-[(4-methylphenyl)sulfonylamino]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2cc(S(N)(=O)=O)ccc2O)cc1
InChIInChI=1S/C13H14N2O5S2/c1-9-2-4-10(5-3-9)22(19,20)15-12-8-11(21(14,17)18)6-7-13(12)16/h2-8,15-16H,1H3,(H2,14,17,18)
InChIKeyLCDLDQHSAFQLNW-UHFFFAOYSA-N
XLogP1.15
TPSA126.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 51.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(5-amino-2-hydroxyphenyl)-4-methylbenzenesulfonamide
CID 154116632
N-(2-hydroxy-5-methylphenyl)-3,4-dimethylbenzenesulfonamide
CID 60918497
N-[3-hydroxy-2-[(4-methylphenyl)sulfonylamino]phenyl]-4-methylbenzenesulfonamide
CID 70133555
4-methyl-N-[4-methyl-2-[(4-methylphenyl)sulfonylamino]phenyl]benzenesulfonamide
CID 1241617
4-methyl-N-(2,4,5-trimethylphenyl)benzenesulfonamide
CID 59317382
4-methyl-N-[2-[2-[(4-methylphenyl)sulfonylamino]phenyl]phenyl]benzenesulfonamide
CID 1010988
4-cyano-N-(2-hydroxy-5-methylphenyl)-3-methylbenzenesulfonamide
CID 106831820
3-fluoro-N-(2-hydroxy-5-methylphenyl)benzenesulfonamide
CID 54937318
4-hydroxy-3-methylbenzenesulfonamide
CID 57108308
N-(2-bromo-5-ethylsulfonylphenyl)-4-methylbenzenesulfonamide
CID 169370073
aminourea;4-methylbenzenesulfonamide
CID 174801132
bis(4-methylbenzenesulfonamide);selane
CID 173300479

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-[(4-methylphenyl)sulfonylamino]benzenesulfonamide?
The IUPAC name of 4-hydroxy-3-[(4-methylphenyl)sulfonylamino]benzenesulfonamide (CID 169373397) is 4-hydroxy-3-[(4-methylphenyl)sulfonylamino]benzenesulfonamide.
What is the SMILES notation for 4-hydroxy-3-[(4-methylphenyl)sulfonylamino]benzenesulfonamide?
The canonical SMILES for 4-hydroxy-3-[(4-methylphenyl)sulfonylamino]benzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2cc(S(N)(=O)=O)ccc2O)cc1.
What is the InChIKey of 4-hydroxy-3-[(4-methylphenyl)sulfonylamino]benzenesulfonamide?
The InChIKey is LCDLDQHSAFQLNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O5S2/c1-9-2-4-10(5-3-9)22(19,20)15-12-8-11(21(14,17)18)6-7-13(12)16/h2-8,15-16H,1H3,(H2,14,17,18).
What are the key properties of 4-hydroxy-3-[(4-methylphenyl)sulfonylamino]benzenesulfonamide?
4-hydroxy-3-[(4-methylphenyl)sulfonylamino]benzenesulfonamide has a molecular weight of 342.40 g/mol, XLogP of 1.15, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-[(4-methylphenyl)sulfonylamino]benzenesulfonamide is sourced from PubChem (CID 169373397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).