3-[[(E)-2-(4-methylphenyl)ethenyl]carbamoylamino]benzenesulfonic acid

C16H16N2O4S — CID 108907176

IUPAC3-[[(E)-2-(4-methylphenyl)ethenyl]carbamoylamino]benzenesulfonic acid
SMILESCc1ccc(/C=C/NC(=O)Nc2cccc(S(=O)(=O)O)c2)cc1
InChIInChI=1S/C16H16N2O4S/c1-12-5-7-13(8-6-12)9-10-17-16(19)18-14-3-2-4-15(11-14)23(20,21)22/h2-11H,1H3,(H2,17,18,19)(H,20,21,22)/b10-9+
InChIKeyPSFSSZRJSLHAEX-MDZDMXLPSA-N
MW332.38 g/mol
LogP3.03
Rot. Bonds4

About 3-[[(E)-2-(4-methylphenyl)ethenyl]carbamoylamino]benzenesulfonic acid

3-[[(E)-2-(4-methylphenyl)ethenyl]carbamoylamino]benzenesulfonic acid (PubChem CID 108907176) has the molecular formula C16H16N2O4S and a molecular weight of 332.38 g/mol. Its IUPAC name is 3-[[(E)-2-(4-methylphenyl)ethenyl]carbamoylamino]benzenesulfonic acid.

Molecular Properties

Compound Name3-[[(E)-2-(4-methylphenyl)ethenyl]carbamoylamino]benzenesulfonic acid
PubChem CID108907176
Molecular FormulaC16H16N2O4S
Molecular Weight332.38 g/mol
Exact Mass332.08
IUPAC Name3-[[(E)-2-(4-methylphenyl)ethenyl]carbamoylamino]benzenesulfonic acid
SMILESCc1ccc(/C=C/NC(=O)Nc2cccc(S(=O)(=O)O)c2)cc1
InChIInChI=1S/C16H16N2O4S/c1-12-5-7-13(8-6-12)9-10-17-16(19)18-14-3-2-4-15(11-14)23(20,21)22/h2-11H,1H3,(H2,17,18,19)(H,20,21,22)/b10-9+
InChIKeyPSFSSZRJSLHAEX-MDZDMXLPSA-N
XLogP3.03
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 53.03
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

3-[[(E)-2-(3-bromophenyl)ethenyl]carbamoylamino]benzenesulfonic acid
CID 108906804
1-(3,4-dimethoxyphenyl)-3-[(E)-2-(4-methylphenyl)ethenyl]urea
CID 108907165
N-[3-[[(E)-2-phenylethenyl]carbamoylamino]phenyl]acetamide
CID 108903270
1-[(E)-2-(4-bromophenyl)ethenyl]-3-(4-methylphenyl)urea
CID 108908655
3-(cyclohexylidenemethylcarbamoylamino)benzenesulfonic acid
CID 108912372
4-[[(E)-2-(3-bromophenyl)ethenyl]carbamoylamino]benzenesulfonic acid
CID 108906803
N-[3-[[(E)-2-(4-methoxyphenyl)ethenyl]carbamoylamino]phenyl]acetamide
CID 108907739
3-[(2,3-dimethylquinoxalin-6-yl)carbamoylamino]benzenesulfonic acid
CID 108885439
1-[(E)-2-(4-bromophenyl)ethenyl]-3-(3-hydroxyphenyl)urea
CID 108908654
1-(2-hydroxy-5-methylphenyl)-3-[(E)-2-(4-methylphenyl)ethenyl]urea
CID 108907333
1-(3-fluorophenyl)-3-[(E)-2-phenylethenyl]urea
CID 108903344
1-[3-(dimethylamino)phenyl]-3-[(E)-2-(3-methylphenyl)ethenyl]urea
CID 108905529

Frequently Asked Questions

What is the IUPAC name of 3-[[(E)-2-(4-methylphenyl)ethenyl]carbamoylamino]benzenesulfonic acid?
The IUPAC name of 3-[[(E)-2-(4-methylphenyl)ethenyl]carbamoylamino]benzenesulfonic acid (CID 108907176) is 3-[[(E)-2-(4-methylphenyl)ethenyl]carbamoylamino]benzenesulfonic acid.
What is the SMILES notation for 3-[[(E)-2-(4-methylphenyl)ethenyl]carbamoylamino]benzenesulfonic acid?
The canonical SMILES for 3-[[(E)-2-(4-methylphenyl)ethenyl]carbamoylamino]benzenesulfonic acid is Cc1ccc(/C=C/NC(=O)Nc2cccc(S(=O)(=O)O)c2)cc1.
What is the InChIKey of 3-[[(E)-2-(4-methylphenyl)ethenyl]carbamoylamino]benzenesulfonic acid?
The InChIKey is PSFSSZRJSLHAEX-MDZDMXLPSA-N. The full InChI is InChI=1S/C16H16N2O4S/c1-12-5-7-13(8-6-12)9-10-17-16(19)18-14-3-2-4-15(11-14)23(20,21)22/h2-11H,1H3,(H2,17,18,19)(H,20,21,22)/b10-9+.
What are the key properties of 3-[[(E)-2-(4-methylphenyl)ethenyl]carbamoylamino]benzenesulfonic acid?
3-[[(E)-2-(4-methylphenyl)ethenyl]carbamoylamino]benzenesulfonic acid has a molecular weight of 332.38 g/mol, XLogP of 3.03, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(E)-2-(4-methylphenyl)ethenyl]carbamoylamino]benzenesulfonic acid is sourced from PubChem (CID 108907176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).