2-[2,6-dimethyl-4-(phenylcarbamoylamino)phenyl]-4-methylbenzenesulfonic acid

C22H22N2O4S — CID 174228207

IUPAC2-[2,6-dimethyl-4-(phenylcarbamoylamino)phenyl]-4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)c(-c2c(C)cc(NC(=O)Nc3ccccc3)cc2C)c1
InChIInChI=1S/C22H22N2O4S/c1-14-9-10-20(29(26,27)28)19(11-14)21-15(2)12-18(13-16(21)3)24-22(25)23-17-7-5-4-6-8-17/h4-13H,1-3H3,(H2,23,24,25)(H,26,27,28)
InChIKeyWTWYGMXHLKMXHR-UHFFFAOYSA-N
MW410.50 g/mol
LogP5.17
Rot. Bonds4

About 2-[2,6-dimethyl-4-(phenylcarbamoylamino)phenyl]-4-methylbenzenesulfonic acid

2-[2,6-dimethyl-4-(phenylcarbamoylamino)phenyl]-4-methylbenzenesulfonic acid (PubChem CID 174228207) has the molecular formula C22H22N2O4S and a molecular weight of 410.50 g/mol. Its IUPAC name is 2-[2,6-dimethyl-4-(phenylcarbamoylamino)phenyl]-4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name2-[2,6-dimethyl-4-(phenylcarbamoylamino)phenyl]-4-methylbenzenesulfonic acid
PubChem CID174228207
Molecular FormulaC22H22N2O4S
Molecular Weight410.50 g/mol
Exact Mass410.13
IUPAC Name2-[2,6-dimethyl-4-(phenylcarbamoylamino)phenyl]-4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)c(-c2c(C)cc(NC(=O)Nc3ccccc3)cc2C)c1
InChIInChI=1S/C22H22N2O4S/c1-14-9-10-20(29(26,27)28)19(11-14)21-15(2)12-18(13-16(21)3)24-22(25)23-17-7-5-4-6-8-17/h4-13H,1-3H3,(H2,23,24,25)(H,26,27,28)
InChIKeyWTWYGMXHLKMXHR-UHFFFAOYSA-N
XLogP5.17
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.50
LogP ≤ 55.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-hydroxyphenyl)-4-methylbenzenesulfonic acid
CID 18364680
1-[2-[(2,5-dimethylphenyl)sulfonylamino]phenyl]-3-phenylurea
CID 16615685
1-[4-[(2-bromo-4-methylphenyl)sulfonylamino]phenyl]-3-phenylurea
CID 39829886
2-(methylcarbamoyl)-5-(phenylcarbamoylamino)benzenesulfonic acid
CID 173100746
4-benzamido-2-[4-(phenylcarbamoylamino)phenyl]benzenesulfonic acid
CID 170308775
2-[2-(phenylcarbamoylamino)phenyl]-4-(propylsulfonylamino)benzenesulfonic acid
CID 170308800
1-(2-bromo-5-methylphenyl)-3-phenylurea
CID 82707314
1-(3-methylphenyl)-3-(4-methylphenyl)urea
CID 12560219
1-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]-3-phenylurea
CID 4182966
1,3-bis[4-[(2,5-dimethylphenyl)sulfonylamino]phenyl]urea
CID 170548873
sodium;hydride;5-(phenylcarbamoylamino)-2-[2-[4-(phenylcarbamoylamino)-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 174159816
ethane;1-(3-methylphenyl)-3-(4-methylphenyl)urea
CID 144571774

Frequently Asked Questions

What is the IUPAC name of 2-[2,6-dimethyl-4-(phenylcarbamoylamino)phenyl]-4-methylbenzenesulfonic acid?
The IUPAC name of 2-[2,6-dimethyl-4-(phenylcarbamoylamino)phenyl]-4-methylbenzenesulfonic acid (CID 174228207) is 2-[2,6-dimethyl-4-(phenylcarbamoylamino)phenyl]-4-methylbenzenesulfonic acid.
What is the SMILES notation for 2-[2,6-dimethyl-4-(phenylcarbamoylamino)phenyl]-4-methylbenzenesulfonic acid?
The canonical SMILES for 2-[2,6-dimethyl-4-(phenylcarbamoylamino)phenyl]-4-methylbenzenesulfonic acid is Cc1ccc(S(=O)(=O)O)c(-c2c(C)cc(NC(=O)Nc3ccccc3)cc2C)c1.
What is the InChIKey of 2-[2,6-dimethyl-4-(phenylcarbamoylamino)phenyl]-4-methylbenzenesulfonic acid?
The InChIKey is WTWYGMXHLKMXHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O4S/c1-14-9-10-20(29(26,27)28)19(11-14)21-15(2)12-18(13-16(21)3)24-22(25)23-17-7-5-4-6-8-17/h4-13H,1-3H3,(H2,23,24,25)(H,26,27,28).
What are the key properties of 2-[2,6-dimethyl-4-(phenylcarbamoylamino)phenyl]-4-methylbenzenesulfonic acid?
2-[2,6-dimethyl-4-(phenylcarbamoylamino)phenyl]-4-methylbenzenesulfonic acid has a molecular weight of 410.50 g/mol, XLogP of 5.17, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-dimethyl-4-(phenylcarbamoylamino)phenyl]-4-methylbenzenesulfonic acid is sourced from PubChem (CID 174228207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).