1-(benzenesulfonyl)-3-(4-bromophenyl)urea

C13H11BrN2O3S — CID 14480017

IUPAC1-(benzenesulfonyl)-3-(4-bromophenyl)urea
SMILESO=C(Nc1ccc(Br)cc1)NS(=O)(=O)c1ccccc1
InChIInChI=1S/C13H11BrN2O3S/c14-10-6-8-11(9-7-10)15-13(17)16-20(18,19)12-4-2-1-3-5-12/h1-9H,(H2,15,16,17)
InChIKeyFDMHRPJJXLTWLQ-UHFFFAOYSA-N
MW355.21 g/mol
LogP2.96
Rot. Bonds3

About 1-(benzenesulfonyl)-3-(4-bromophenyl)urea

1-(benzenesulfonyl)-3-(4-bromophenyl)urea (PubChem CID 14480017) has the molecular formula C13H11BrN2O3S and a molecular weight of 355.21 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-3-(4-bromophenyl)urea.

Molecular Properties

Compound Name1-(benzenesulfonyl)-3-(4-bromophenyl)urea
PubChem CID14480017
Molecular FormulaC13H11BrN2O3S
Molecular Weight355.21 g/mol
Exact Mass353.97
IUPAC Name1-(benzenesulfonyl)-3-(4-bromophenyl)urea
SMILESO=C(Nc1ccc(Br)cc1)NS(=O)(=O)c1ccccc1
InChIInChI=1S/C13H11BrN2O3S/c14-10-6-8-11(9-7-10)15-13(17)16-20(18,19)12-4-2-1-3-5-12/h1-9H,(H2,15,16,17)
InChIKeyFDMHRPJJXLTWLQ-UHFFFAOYSA-N
XLogP2.96
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.21
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-3-(4-bromophenyl)urea?
The IUPAC name of 1-(benzenesulfonyl)-3-(4-bromophenyl)urea (CID 14480017) is 1-(benzenesulfonyl)-3-(4-bromophenyl)urea.
What is the SMILES notation for 1-(benzenesulfonyl)-3-(4-bromophenyl)urea?
The canonical SMILES for 1-(benzenesulfonyl)-3-(4-bromophenyl)urea is O=C(Nc1ccc(Br)cc1)NS(=O)(=O)c1ccccc1.
What is the InChIKey of 1-(benzenesulfonyl)-3-(4-bromophenyl)urea?
The InChIKey is FDMHRPJJXLTWLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN2O3S/c14-10-6-8-11(9-7-10)15-13(17)16-20(18,19)12-4-2-1-3-5-12/h1-9H,(H2,15,16,17).
What are the key properties of 1-(benzenesulfonyl)-3-(4-bromophenyl)urea?
1-(benzenesulfonyl)-3-(4-bromophenyl)urea has a molecular weight of 355.21 g/mol, XLogP of 2.96, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-3-(4-bromophenyl)urea is sourced from PubChem (CID 14480017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).