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

C13H11BrN2O4S — CID 108869199

IUPAC3-[(4-bromophenyl)carbamoylamino]benzenesulfonic acid
SMILESO=C(Nc1ccc(Br)cc1)Nc1cccc(S(=O)(=O)O)c1
InChIInChI=1S/C13H11BrN2O4S/c14-9-4-6-10(7-5-9)15-13(17)16-11-2-1-3-12(8-11)21(18,19)20/h1-8H,(H2,15,16,17)(H,18,19,20)
InChIKeyIJIYENMPJVTJRO-UHFFFAOYSA-N
MW371.21 g/mol
LogP3.34
Rot. Bonds3

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

3-[(4-bromophenyl)carbamoylamino]benzenesulfonic acid (PubChem CID 108869199) has the molecular formula C13H11BrN2O4S and a molecular weight of 371.21 g/mol. Its IUPAC name is 3-[(4-bromophenyl)carbamoylamino]benzenesulfonic acid.

Molecular Properties

Compound Name3-[(4-bromophenyl)carbamoylamino]benzenesulfonic acid
PubChem CID108869199
Molecular FormulaC13H11BrN2O4S
Molecular Weight371.21 g/mol
Exact Mass369.96
IUPAC Name3-[(4-bromophenyl)carbamoylamino]benzenesulfonic acid
SMILESO=C(Nc1ccc(Br)cc1)Nc1cccc(S(=O)(=O)O)c1
InChIInChI=1S/C13H11BrN2O4S/c14-9-4-6-10(7-5-9)15-13(17)16-11-2-1-3-12(8-11)21(18,19)20/h1-8H,(H2,15,16,17)(H,18,19,20)
InChIKeyIJIYENMPJVTJRO-UHFFFAOYSA-N
XLogP3.34
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.21
LogP ≤ 53.34
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-[(5-bromofuran-2-yl)carbamoylamino]benzenesulfonic acid
CID 108872785
N-[3-[(4-bromophenyl)carbamoylamino]phenyl]acetamide
CID 6468047
4-[(3-chlorophenyl)carbamoylamino]benzenesulfonic acid
CID 108869978
CID 87937963
CID 87937963
3-(furan-2-ylcarbamoylamino)benzenesulfonic acid
CID 108868322
1-[3-[(4-bromophenyl)sulfonylamino]phenyl]-3-phenylurea
CID 24622040
3-[(2,3-dimethylquinoxalin-6-yl)carbamoylamino]benzenesulfonic acid
CID 108885439
3-[[(E)-2-(3-bromophenyl)ethenyl]carbamoylamino]benzenesulfonic acid
CID 108906804
4-hydroxy-7-[[3-[[3-[(5-hydroxy-7-sulfonaphthalen-2-yl)sulfamoyl]phenyl]carbamoylamino]phenyl]sulfonylamino]naphthalene-2-sulfonic acid
CID 54097080
1-(4-chlorophenyl)-3-(3-methylsulfonylphenyl)urea
CID 110774767
1-[3-[(3-bromophenyl)sulfonylamino]phenyl]-3-phenylurea
CID 24622073
3-(cyclohexylidenemethylcarbamoylamino)benzenesulfonic acid
CID 108912372

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromophenyl)carbamoylamino]benzenesulfonic acid?
The IUPAC name of 3-[(4-bromophenyl)carbamoylamino]benzenesulfonic acid (CID 108869199) is 3-[(4-bromophenyl)carbamoylamino]benzenesulfonic acid.
What is the SMILES notation for 3-[(4-bromophenyl)carbamoylamino]benzenesulfonic acid?
The canonical SMILES for 3-[(4-bromophenyl)carbamoylamino]benzenesulfonic acid is O=C(Nc1ccc(Br)cc1)Nc1cccc(S(=O)(=O)O)c1.
What is the InChIKey of 3-[(4-bromophenyl)carbamoylamino]benzenesulfonic acid?
The InChIKey is IJIYENMPJVTJRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN2O4S/c14-9-4-6-10(7-5-9)15-13(17)16-11-2-1-3-12(8-11)21(18,19)20/h1-8H,(H2,15,16,17)(H,18,19,20).
What are the key properties of 3-[(4-bromophenyl)carbamoylamino]benzenesulfonic acid?
3-[(4-bromophenyl)carbamoylamino]benzenesulfonic acid has a molecular weight of 371.21 g/mol, XLogP of 3.34, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromophenyl)carbamoylamino]benzenesulfonic acid is sourced from PubChem (CID 108869199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).