[[(4-methylphenyl)sulfonyl-phenylcarbamoyl]amino] 3-methylbenzenesulfonate

C21H20N2O6S2 — CID 91111235

IUPAC[[(4-methylphenyl)sulfonyl-phenylcarbamoyl]amino] 3-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)N(C(=O)NOS(=O)(=O)c2cccc(C)c2)c2ccccc2)cc1
InChIInChI=1S/C21H20N2O6S2/c1-16-11-13-19(14-12-16)30(25,26)23(18-8-4-3-5-9-18)21(24)22-29-31(27,28)20-10-6-7-17(2)15-20/h3-15H,1-2H3,(H,22,24)
InChIKeyGBEQAWUPPBXBBP-UHFFFAOYSA-N
MW460.53 g/mol
LogP3.53
Rot. Bonds6

About [[(4-methylphenyl)sulfonyl-phenylcarbamoyl]amino] 3-methylbenzenesulfonate

[[(4-methylphenyl)sulfonyl-phenylcarbamoyl]amino] 3-methylbenzenesulfonate (PubChem CID 91111235) has the molecular formula C21H20N2O6S2 and a molecular weight of 460.53 g/mol. Its IUPAC name is [[(4-methylphenyl)sulfonyl-phenylcarbamoyl]amino] 3-methylbenzenesulfonate.

Molecular Properties

Compound Name[[(4-methylphenyl)sulfonyl-phenylcarbamoyl]amino] 3-methylbenzenesulfonate
PubChem CID91111235
Molecular FormulaC21H20N2O6S2
Molecular Weight460.53 g/mol
Exact Mass460.08
IUPAC Name[[(4-methylphenyl)sulfonyl-phenylcarbamoyl]amino] 3-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)N(C(=O)NOS(=O)(=O)c2cccc(C)c2)c2ccccc2)cc1
InChIInChI=1S/C21H20N2O6S2/c1-16-11-13-19(14-12-16)30(25,26)23(18-8-4-3-5-9-18)21(24)22-29-31(27,28)20-10-6-7-17(2)15-20/h3-15H,1-2H3,(H,22,24)
InChIKeyGBEQAWUPPBXBBP-UHFFFAOYSA-N
XLogP3.53
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.53
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [[(4-methylphenyl)sulfonyl-phenylcarbamoyl]amino] 3-methylbenzenesulfonate 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

anilino 3-methylbenzenesulfonate
CID 54430055
1-[3-[4-[carbamoyl-(4-methylphenyl)sulfonylamino]phenoxy]phenyl]-1-(4-methylphenyl)sulfonylurea
CID 18328595
3-methyl-N-(4-methylphenyl)sulfonyl-N-phenylbut-2-enamide
CID 19210572
3,3-dimethyl-N-(4-methylphenyl)sulfonyl-N-phenylbutanamide
CID 19219305
1-[4-[4-[carbamoyl-(4-methylphenyl)sulfonylamino]phenoxy]phenyl]-1-(4-methylphenyl)sulfonylurea
CID 19389530
3-[(2-ethoxyphenyl)carbamoyl]-1-(4-methylphenyl)sulfonyl-1-phenylurea
CID 3512037
2-(3-bromophenoxy)-N-(4-methylphenyl)sulfonyl-N-phenylpropanamide
CID 19219434
N-(4-methylphenyl)sulfonyl-N-phenylfuran-2-carboxamide
CID 19210436
N-(benzenesulfonyl)-2-(4-methylphenoxy)-N-(4-methylphenyl)acetamide
CID 19212675
N-(4-methylphenyl)sulfonyl-N-phenylcyclohexanecarboxamide
CID 19210513
N-(4-methylphenyl)-N-(4-methylphenyl)sulfonyl-2-phenoxyacetamide
CID 19212618
N-(benzenesulfonyl)-2-(3,5-dimethylphenoxy)-N-(4-methylphenyl)acetamide
CID 19217513

Frequently Asked Questions

What is the IUPAC name of [[(4-methylphenyl)sulfonyl-phenylcarbamoyl]amino] 3-methylbenzenesulfonate?
The IUPAC name of [[(4-methylphenyl)sulfonyl-phenylcarbamoyl]amino] 3-methylbenzenesulfonate (CID 91111235) is [[(4-methylphenyl)sulfonyl-phenylcarbamoyl]amino] 3-methylbenzenesulfonate.
What is the SMILES notation for [[(4-methylphenyl)sulfonyl-phenylcarbamoyl]amino] 3-methylbenzenesulfonate?
The canonical SMILES for [[(4-methylphenyl)sulfonyl-phenylcarbamoyl]amino] 3-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)N(C(=O)NOS(=O)(=O)c2cccc(C)c2)c2ccccc2)cc1.
What is the InChIKey of [[(4-methylphenyl)sulfonyl-phenylcarbamoyl]amino] 3-methylbenzenesulfonate?
The InChIKey is GBEQAWUPPBXBBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O6S2/c1-16-11-13-19(14-12-16)30(25,26)23(18-8-4-3-5-9-18)21(24)22-29-31(27,28)20-10-6-7-17(2)15-20/h3-15H,1-2H3,(H,22,24).
What are the key properties of [[(4-methylphenyl)sulfonyl-phenylcarbamoyl]amino] 3-methylbenzenesulfonate?
[[(4-methylphenyl)sulfonyl-phenylcarbamoyl]amino] 3-methylbenzenesulfonate has a molecular weight of 460.53 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[(4-methylphenyl)sulfonyl-phenylcarbamoyl]amino] 3-methylbenzenesulfonate is sourced from PubChem (CID 91111235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).