1-(4-bromophenyl)-3-[(4-sulfamoylbenzoyl)amino]urea

C14H13BrN4O4S — CID 11223689

IUPAC1-(4-bromophenyl)-3-[(4-sulfamoylbenzoyl)amino]urea
SMILESNS(=O)(=O)c1ccc(C(=O)NNC(=O)Nc2ccc(Br)cc2)cc1
InChIInChI=1S/C14H13BrN4O4S/c15-10-3-5-11(6-4-10)17-14(21)19-18-13(20)9-1-7-12(8-2-9)24(16,22)23/h1-8H,(H,18,20)(H2,16,22,23)(H2,17,19,21)
InChIKeyYSQYDENERJPDGC-UHFFFAOYSA-N
MW413.25 g/mol
LogP1.56
Rot. Bonds3

About 1-(4-bromophenyl)-3-[(4-sulfamoylbenzoyl)amino]urea

1-(4-bromophenyl)-3-[(4-sulfamoylbenzoyl)amino]urea (PubChem CID 11223689) has the molecular formula C14H13BrN4O4S and a molecular weight of 413.25 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-[(4-sulfamoylbenzoyl)amino]urea.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-[(4-sulfamoylbenzoyl)amino]urea
PubChem CID11223689
Molecular FormulaC14H13BrN4O4S
Molecular Weight413.25 g/mol
Exact Mass411.98
IUPAC Name1-(4-bromophenyl)-3-[(4-sulfamoylbenzoyl)amino]urea
SMILESNS(=O)(=O)c1ccc(C(=O)NNC(=O)Nc2ccc(Br)cc2)cc1
InChIInChI=1S/C14H13BrN4O4S/c15-10-3-5-11(6-4-10)17-14(21)19-18-13(20)9-1-7-12(8-2-9)24(16,22)23/h1-8H,(H,18,20)(H2,16,22,23)(H2,17,19,21)
InChIKeyYSQYDENERJPDGC-UHFFFAOYSA-N
XLogP1.56
TPSA130.39 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.25
LogP ≤ 51.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-3-[(4-sulfamoylbenzoyl)amino]urea?
The IUPAC name of 1-(4-bromophenyl)-3-[(4-sulfamoylbenzoyl)amino]urea (CID 11223689) is 1-(4-bromophenyl)-3-[(4-sulfamoylbenzoyl)amino]urea.
What is the SMILES notation for 1-(4-bromophenyl)-3-[(4-sulfamoylbenzoyl)amino]urea?
The canonical SMILES for 1-(4-bromophenyl)-3-[(4-sulfamoylbenzoyl)amino]urea is NS(=O)(=O)c1ccc(C(=O)NNC(=O)Nc2ccc(Br)cc2)cc1.
What is the InChIKey of 1-(4-bromophenyl)-3-[(4-sulfamoylbenzoyl)amino]urea?
The InChIKey is YSQYDENERJPDGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN4O4S/c15-10-3-5-11(6-4-10)17-14(21)19-18-13(20)9-1-7-12(8-2-9)24(16,22)23/h1-8H,(H,18,20)(H2,16,22,23)(H2,17,19,21).
What are the key properties of 1-(4-bromophenyl)-3-[(4-sulfamoylbenzoyl)amino]urea?
1-(4-bromophenyl)-3-[(4-sulfamoylbenzoyl)amino]urea has a molecular weight of 413.25 g/mol, XLogP of 1.56, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-3-[(4-sulfamoylbenzoyl)amino]urea is sourced from PubChem (CID 11223689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).