1-[(4-bromophenyl)sulfonylamino]-3-(4-sulfamoylphenyl)urea

C13H13BrN4O5S2 — CID 118710601

IUPAC1-[(4-bromophenyl)sulfonylamino]-3-(4-sulfamoylphenyl)urea
SMILESNS(=O)(=O)c1ccc(NC(=O)NNS(=O)(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C13H13BrN4O5S2/c14-9-1-5-12(6-2-9)25(22,23)18-17-13(19)16-10-3-7-11(8-4-10)24(15,20)21/h1-8,18H,(H2,15,20,21)(H2,16,17,19)
InChIKeyGGJUMCWGRMWAST-UHFFFAOYSA-N
MW449.31 g/mol
LogP1.11
Rot. Bonds5

About 1-[(4-bromophenyl)sulfonylamino]-3-(4-sulfamoylphenyl)urea

1-[(4-bromophenyl)sulfonylamino]-3-(4-sulfamoylphenyl)urea (PubChem CID 118710601) has the molecular formula C13H13BrN4O5S2 and a molecular weight of 449.31 g/mol. Its IUPAC name is 1-[(4-bromophenyl)sulfonylamino]-3-(4-sulfamoylphenyl)urea.

Molecular Properties

Compound Name1-[(4-bromophenyl)sulfonylamino]-3-(4-sulfamoylphenyl)urea
PubChem CID118710601
Molecular FormulaC13H13BrN4O5S2
Molecular Weight449.31 g/mol
Exact Mass447.95
IUPAC Name1-[(4-bromophenyl)sulfonylamino]-3-(4-sulfamoylphenyl)urea
SMILESNS(=O)(=O)c1ccc(NC(=O)NNS(=O)(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C13H13BrN4O5S2/c14-9-1-5-12(6-2-9)25(22,23)18-17-13(19)16-10-3-7-11(8-4-10)24(15,20)21/h1-8,18H,(H2,15,20,21)(H2,16,17,19)
InChIKeyGGJUMCWGRMWAST-UHFFFAOYSA-N
XLogP1.11
TPSA147.46 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.31
LogP ≤ 51.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(Benzenesulfonamido)-3-(4-sulfamoylphenyl)urea
CID 118710598
1-[(4-Fluorophenyl)sulfonylamino]-3-(4-sulfamoylphenyl)urea
CID 118710599
1-[(4-Nitrophenyl)sulfonylamino]-3-(4-sulfamoylphenyl)urea
CID 118710603
N-[4-[[(4-sulfamoylphenyl)carbamoylamino]sulfamoyl]phenyl]acetamide
CID 118710606
2-[(4-bromophenyl)sulfonyl]-N-(4-methylphenyl)hydrazinecarboxamide
CID 1014636
4-(3-(4-Bromophenyl)ureido)benzenesulfonamide
CID 27869982
1-(4-Bromo-2-fluorophenyl)-3-(4-sulfamoylphenyl)urea
CID 56836370
1-(Benzenesulfonamido)-3-(4-fluorophenyl)urea
CID 2349598
N-[4-[[(4-bromophenyl)sulfonylamino]-methylsulfamoyl]phenyl]acetamide
CID 13866010
1-(4-Bromophenyl)-3-(4-bromophenyl)sulfonylurea
CID 14480015
1-Bromo-4-({[(phenylsulfonyl)amino]carbonyl}amino)benzene
CID 14480017
Oxanilic acid, p-bromophenylsulfonylhydrazide
CID 3032957

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)sulfonylamino]-3-(4-sulfamoylphenyl)urea?
The IUPAC name of 1-[(4-bromophenyl)sulfonylamino]-3-(4-sulfamoylphenyl)urea (CID 118710601) is 1-[(4-bromophenyl)sulfonylamino]-3-(4-sulfamoylphenyl)urea.
What is the SMILES notation for 1-[(4-bromophenyl)sulfonylamino]-3-(4-sulfamoylphenyl)urea?
The canonical SMILES for 1-[(4-bromophenyl)sulfonylamino]-3-(4-sulfamoylphenyl)urea is NS(=O)(=O)c1ccc(NC(=O)NNS(=O)(=O)c2ccc(Br)cc2)cc1.
What is the InChIKey of 1-[(4-bromophenyl)sulfonylamino]-3-(4-sulfamoylphenyl)urea?
The InChIKey is GGJUMCWGRMWAST-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN4O5S2/c14-9-1-5-12(6-2-9)25(22,23)18-17-13(19)16-10-3-7-11(8-4-10)24(15,20)21/h1-8,18H,(H2,15,20,21)(H2,16,17,19).
What are the key properties of 1-[(4-bromophenyl)sulfonylamino]-3-(4-sulfamoylphenyl)urea?
1-[(4-bromophenyl)sulfonylamino]-3-(4-sulfamoylphenyl)urea has a molecular weight of 449.31 g/mol, XLogP of 1.11, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromophenyl)sulfonylamino]-3-(4-sulfamoylphenyl)urea is sourced from PubChem (CID 118710601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).