4-[(3-chlorophenyl)carbamoylamino]benzenesulfonic acid

C13H11ClN2O4S — CID 108869978

IUPAC4-[(3-chlorophenyl)carbamoylamino]benzenesulfonic acid
SMILESO=C(Nc1ccc(S(=O)(=O)O)cc1)Nc1cccc(Cl)c1
InChIInChI=1S/C13H11ClN2O4S/c14-9-2-1-3-11(8-9)16-13(17)15-10-4-6-12(7-5-10)21(18,19)20/h1-8H,(H2,15,16,17)(H,18,19,20)
InChIKeyHSXVVDWIQNRSPE-UHFFFAOYSA-N
MW326.76 g/mol
LogP3.23
Rot. Bonds3

About 4-[(3-chlorophenyl)carbamoylamino]benzenesulfonic acid

4-[(3-chlorophenyl)carbamoylamino]benzenesulfonic acid (PubChem CID 108869978) has the molecular formula C13H11ClN2O4S and a molecular weight of 326.76 g/mol. Its IUPAC name is 4-[(3-chlorophenyl)carbamoylamino]benzenesulfonic acid.

Molecular Properties

Compound Name4-[(3-chlorophenyl)carbamoylamino]benzenesulfonic acid
PubChem CID108869978
Molecular FormulaC13H11ClN2O4S
Molecular Weight326.76 g/mol
Exact Mass326.01
IUPAC Name4-[(3-chlorophenyl)carbamoylamino]benzenesulfonic acid
SMILESO=C(Nc1ccc(S(=O)(=O)O)cc1)Nc1cccc(Cl)c1
InChIInChI=1S/C13H11ClN2O4S/c14-9-2-1-3-11(8-9)16-13(17)15-10-4-6-12(7-5-10)21(18,19)20/h1-8H,(H2,15,16,17)(H,18,19,20)
InChIKeyHSXVVDWIQNRSPE-UHFFFAOYSA-N
XLogP3.23
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.76
LogP ≤ 53.23
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-(3-chlorophenyl)-3-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]urea
CID 2224609
1-[4-(tert-butylsulfamoyl)phenyl]-3-(3-chlorophenyl)urea
CID 1226693
CID 168763640
CID 168763640
1-(3-chlorophenyl)-3-[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]urea
CID 1226691
1-[4-(3-chloroanilino)phenyl]-3-phenylurea
CID 112986987
3-[(4-bromophenyl)carbamoylamino]benzenesulfonic acid
CID 108869199
1-(3-chlorophenyl)-3-(4-methoxyphenyl)urea
CID 727874
1-[(4-aminophenyl)-methylidene-oxo-λ6-sulfanyl]-3-(3-chlorophenyl)urea
CID 91149962
1-(3-chlorophenyl)-3-[4-[ethyl(phenyl)sulfamoyl]phenyl]urea
CID 1226694
1-(3-chloro-4-fluorophenyl)-3-(3-chlorophenyl)urea
CID 742623
1-(3-chlorophenyl)-3-[4-(1-hydroxyethyl)phenyl]urea
CID 60723574
1-(4-chlorophenyl)-3-(3-methylsulfonylphenyl)urea
CID 110774767

Frequently Asked Questions

What is the IUPAC name of 4-[(3-chlorophenyl)carbamoylamino]benzenesulfonic acid?
The IUPAC name of 4-[(3-chlorophenyl)carbamoylamino]benzenesulfonic acid (CID 108869978) is 4-[(3-chlorophenyl)carbamoylamino]benzenesulfonic acid.
What is the SMILES notation for 4-[(3-chlorophenyl)carbamoylamino]benzenesulfonic acid?
The canonical SMILES for 4-[(3-chlorophenyl)carbamoylamino]benzenesulfonic acid is O=C(Nc1ccc(S(=O)(=O)O)cc1)Nc1cccc(Cl)c1.
What is the InChIKey of 4-[(3-chlorophenyl)carbamoylamino]benzenesulfonic acid?
The InChIKey is HSXVVDWIQNRSPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2O4S/c14-9-2-1-3-11(8-9)16-13(17)15-10-4-6-12(7-5-10)21(18,19)20/h1-8H,(H2,15,16,17)(H,18,19,20).
What are the key properties of 4-[(3-chlorophenyl)carbamoylamino]benzenesulfonic acid?
4-[(3-chlorophenyl)carbamoylamino]benzenesulfonic acid has a molecular weight of 326.76 g/mol, XLogP of 3.23, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chlorophenyl)carbamoylamino]benzenesulfonic acid is sourced from PubChem (CID 108869978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).