4-[(4-methylphenyl)methylcarbamoylamino]benzenesulfonic acid

C15H16N2O4S — CID 108899031

IUPAC4-[(4-methylphenyl)methylcarbamoylamino]benzenesulfonic acid
SMILESCc1ccc(CNC(=O)Nc2ccc(S(=O)(=O)O)cc2)cc1
InChIInChI=1S/C15H16N2O4S/c1-11-2-4-12(5-3-11)10-16-15(18)17-13-6-8-14(9-7-13)22(19,20)21/h2-9H,10H2,1H3,(H2,16,17,18)(H,19,20,21)
InChIKeyDMUSFKXXVYTBMP-UHFFFAOYSA-N
MW320.37 g/mol
LogP2.56
Rot. Bonds4

About 4-[(4-methylphenyl)methylcarbamoylamino]benzenesulfonic acid

4-[(4-methylphenyl)methylcarbamoylamino]benzenesulfonic acid (PubChem CID 108899031) has the molecular formula C15H16N2O4S and a molecular weight of 320.37 g/mol. Its IUPAC name is 4-[(4-methylphenyl)methylcarbamoylamino]benzenesulfonic acid.

Molecular Properties

Compound Name4-[(4-methylphenyl)methylcarbamoylamino]benzenesulfonic acid
PubChem CID108899031
Molecular FormulaC15H16N2O4S
Molecular Weight320.37 g/mol
Exact Mass320.08
IUPAC Name4-[(4-methylphenyl)methylcarbamoylamino]benzenesulfonic acid
SMILESCc1ccc(CNC(=O)Nc2ccc(S(=O)(=O)O)cc2)cc1
InChIInChI=1S/C15H16N2O4S/c1-11-2-4-12(5-3-11)10-16-15(18)17-13-6-8-14(9-7-13)22(19,20)21/h2-9H,10H2,1H3,(H2,16,17,18)(H,19,20,21)
InChIKeyDMUSFKXXVYTBMP-UHFFFAOYSA-N
XLogP2.56
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 52.56
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

1-[4-(difluoromethylsulfonyl)phenyl]-3-[(4-methylphenyl)methyl]urea
CID 47032733
1-[4-(methanesulfonamido)phenyl]-3-[(4-methylphenyl)methyl]urea
CID 108875243
1-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)urea
CID 2982210
1-[4-(diethylamino)phenyl]-3-[(4-methylphenyl)methyl]urea
CID 108899132
methyl 4-[(4-methylphenyl)methylcarbamoylamino]benzoate
CID 108899109
1-(2-methyl-5-methylsulfonylphenyl)-3-[(4-methylphenyl)methyl]urea
CID 47033074
4-(pyridin-3-ylmethylcarbamoylamino)benzenesulfonic acid
CID 127560849
1-[(4-methylphenyl)methyl]-3-[4-(oxolan-3-ylmethylsulfonyl)phenyl]urea
CID 156824580
1-[(4-methylphenyl)methyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea
CID 108899107
1-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-(4-methylsulfonylphenyl)urea
CID 47038984
1-[(4-cyclopropylphenyl)methyl]-3-(4-methylsulfonylphenyl)urea
CID 119047504
1-[(4-methoxyphenyl)methyl]-3-(4-sulfamoylphenyl)urea
CID 27870188

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methylphenyl)methylcarbamoylamino]benzenesulfonic acid?
The IUPAC name of 4-[(4-methylphenyl)methylcarbamoylamino]benzenesulfonic acid (CID 108899031) is 4-[(4-methylphenyl)methylcarbamoylamino]benzenesulfonic acid.
What is the SMILES notation for 4-[(4-methylphenyl)methylcarbamoylamino]benzenesulfonic acid?
The canonical SMILES for 4-[(4-methylphenyl)methylcarbamoylamino]benzenesulfonic acid is Cc1ccc(CNC(=O)Nc2ccc(S(=O)(=O)O)cc2)cc1.
What is the InChIKey of 4-[(4-methylphenyl)methylcarbamoylamino]benzenesulfonic acid?
The InChIKey is DMUSFKXXVYTBMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O4S/c1-11-2-4-12(5-3-11)10-16-15(18)17-13-6-8-14(9-7-13)22(19,20)21/h2-9H,10H2,1H3,(H2,16,17,18)(H,19,20,21).
What are the key properties of 4-[(4-methylphenyl)methylcarbamoylamino]benzenesulfonic acid?
4-[(4-methylphenyl)methylcarbamoylamino]benzenesulfonic acid has a molecular weight of 320.37 g/mol, XLogP of 2.56, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methylphenyl)methylcarbamoylamino]benzenesulfonic acid is sourced from PubChem (CID 108899031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).