4-[(3-methylphenyl)carbamoylamino]-2-(4-methylphenyl)sulfonyloxybenzoic acid

C22H20N2O6S — CID 168860638

IUPAC4-[(3-methylphenyl)carbamoylamino]-2-(4-methylphenyl)sulfonyloxybenzoic acid
SMILESCc1ccc(S(=O)(=O)Oc2cc(NC(=O)Nc3cccc(C)c3)ccc2C(=O)O)cc1
InChIInChI=1S/C22H20N2O6S/c1-14-6-9-18(10-7-14)31(28,29)30-20-13-17(8-11-19(20)21(25)26)24-22(27)23-16-5-3-4-15(2)12-16/h3-13H,1-2H3,(H,25,26)(H2,23,24,27)
InChIKeyLBWLGIFZDTYGCE-UHFFFAOYSA-N
MW440.48 g/mol
LogP4.41
Rot. Bonds6

About 4-[(3-methylphenyl)carbamoylamino]-2-(4-methylphenyl)sulfonyloxybenzoic acid

4-[(3-methylphenyl)carbamoylamino]-2-(4-methylphenyl)sulfonyloxybenzoic acid (PubChem CID 168860638) has the molecular formula C22H20N2O6S and a molecular weight of 440.48 g/mol. Its IUPAC name is 4-[(3-methylphenyl)carbamoylamino]-2-(4-methylphenyl)sulfonyloxybenzoic acid.

Molecular Properties

Compound Name4-[(3-methylphenyl)carbamoylamino]-2-(4-methylphenyl)sulfonyloxybenzoic acid
PubChem CID168860638
Molecular FormulaC22H20N2O6S
Molecular Weight440.48 g/mol
Exact Mass440.10
IUPAC Name4-[(3-methylphenyl)carbamoylamino]-2-(4-methylphenyl)sulfonyloxybenzoic acid
SMILESCc1ccc(S(=O)(=O)Oc2cc(NC(=O)Nc3cccc(C)c3)ccc2C(=O)O)cc1
InChIInChI=1S/C22H20N2O6S/c1-14-6-9-18(10-7-14)31(28,29)30-20-13-17(8-11-19(20)21(25)26)24-22(27)23-16-5-3-4-15(2)12-16/h3-13H,1-2H3,(H,25,26)(H2,23,24,27)
InChIKeyLBWLGIFZDTYGCE-UHFFFAOYSA-N
XLogP4.41
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.48
LogP ≤ 54.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 4-[(3-methylphenyl)carbamoylamino]-2-(4-methylphenyl)sulfonyloxybenzoic 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

[3-[[3-(benzenesulfonyloxy)phenyl]carbamoylamino]phenyl] 4-methylbenzenesulfonate
CID 142536597
[4-[[4-(4-methylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 3-methylbenzenesulfonate
CID 142536643
[3-[[4-(benzenesulfonyloxy)phenyl]carbamoylamino]phenyl] 4-methylbenzenesulfonate
CID 142536675
5-methyl-2-(4-methylphenyl)sulfonyloxybenzoic acid
CID 45478765
1-(3-methylphenyl)-3-(4-methylphenyl)urea
CID 12560219
methyl 2-(4-methoxyphenyl)sulfonyloxy-4-(phenylcarbamoylamino)benzoate
CID 168860625
ethane;1-(3-methylphenyl)-3-(4-methylphenyl)urea
CID 144571774
methyl 5-[(4-methylphenyl)carbamoylamino]-2-(4-methylphenyl)sulfonyloxybenzoate
CID 168860699
[4-[[4-(4-methylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 4-methylbenzenesulfonate
CID 142536793
1-(3-methylphenyl)-3-[4-[4-[(3-methylphenyl)carbamoylamino]phenyl]phenyl]urea
CID 1239967
[3-[(3-methylphenyl)carbamoylamino]phenyl] 4-[4-[3-[(3-methylphenyl)carbamoylamino]phenoxy]sulfanylphenyl]benzenesulfonate
CID 155244317
[3-[[3-[[3-(3-methylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl]carbamoylamino]phenyl] 3-methylbenzenesulfonate
CID 155661473

Frequently Asked Questions

What is the IUPAC name of 4-[(3-methylphenyl)carbamoylamino]-2-(4-methylphenyl)sulfonyloxybenzoic acid?
The IUPAC name of 4-[(3-methylphenyl)carbamoylamino]-2-(4-methylphenyl)sulfonyloxybenzoic acid (CID 168860638) is 4-[(3-methylphenyl)carbamoylamino]-2-(4-methylphenyl)sulfonyloxybenzoic acid.
What is the SMILES notation for 4-[(3-methylphenyl)carbamoylamino]-2-(4-methylphenyl)sulfonyloxybenzoic acid?
The canonical SMILES for 4-[(3-methylphenyl)carbamoylamino]-2-(4-methylphenyl)sulfonyloxybenzoic acid is Cc1ccc(S(=O)(=O)Oc2cc(NC(=O)Nc3cccc(C)c3)ccc2C(=O)O)cc1.
What is the InChIKey of 4-[(3-methylphenyl)carbamoylamino]-2-(4-methylphenyl)sulfonyloxybenzoic acid?
The InChIKey is LBWLGIFZDTYGCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O6S/c1-14-6-9-18(10-7-14)31(28,29)30-20-13-17(8-11-19(20)21(25)26)24-22(27)23-16-5-3-4-15(2)12-16/h3-13H,1-2H3,(H,25,26)(H2,23,24,27).
What are the key properties of 4-[(3-methylphenyl)carbamoylamino]-2-(4-methylphenyl)sulfonyloxybenzoic acid?
4-[(3-methylphenyl)carbamoylamino]-2-(4-methylphenyl)sulfonyloxybenzoic acid has a molecular weight of 440.48 g/mol, XLogP of 4.41, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methylphenyl)carbamoylamino]-2-(4-methylphenyl)sulfonyloxybenzoic acid is sourced from PubChem (CID 168860638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).