1-(2-chloroethyl)-3-(2-sulfamoylphenyl)urea

C9H12ClN3O3S — CID 14868379

IUPAC1-(2-chloroethyl)-3-(2-sulfamoylphenyl)urea
SMILESNS(=O)(=O)c1ccccc1NC(=O)NCCCl
InChIInChI=1S/C9H12ClN3O3S/c10-5-6-12-9(14)13-7-3-1-2-4-8(7)17(11,15)16/h1-4H,5-6H2,(H2,11,15,16)(H2,12,13,14)
InChIKeyLGSLNZAFWGVMOO-UHFFFAOYSA-N
MW277.73 g/mol
LogP0.69
Rot. Bonds4

About 1-(2-chloroethyl)-3-(2-sulfamoylphenyl)urea

1-(2-chloroethyl)-3-(2-sulfamoylphenyl)urea (PubChem CID 14868379) has the molecular formula C9H12ClN3O3S and a molecular weight of 277.73 g/mol. Its IUPAC name is 1-(2-chloroethyl)-3-(2-sulfamoylphenyl)urea.

Molecular Properties

Compound Name1-(2-chloroethyl)-3-(2-sulfamoylphenyl)urea
PubChem CID14868379
Molecular FormulaC9H12ClN3O3S
Molecular Weight277.73 g/mol
Exact Mass277.03
IUPAC Name1-(2-chloroethyl)-3-(2-sulfamoylphenyl)urea
SMILESNS(=O)(=O)c1ccccc1NC(=O)NCCCl
InChIInChI=1S/C9H12ClN3O3S/c10-5-6-12-9(14)13-7-3-1-2-4-8(7)17(11,15)16/h1-4H,5-6H2,(H2,11,15,16)(H2,12,13,14)
InChIKeyLGSLNZAFWGVMOO-UHFFFAOYSA-N
XLogP0.69
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.73
LogP ≤ 50.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-(2-chloroethyl)-3-(2-hydroxyphenyl)urea
CID 108871425
1-(2-chlorophenyl)-3-(2-sulfamoylphenyl)urea
CID 61131953
1-[(4-methylphenyl)methyl]-3-(2-sulfamoylphenyl)urea
CID 20694113
1-propan-2-yl-3-(2-sulfamoylphenyl)urea
CID 61131721
3-amino-N-(2-sulfamoylphenyl)propanamide
CID 10705385
4-oxo-4-(2-sulfamoylanilino)butanoic acid
CID 61129519
1,1-diphenyl-3-(2-sulfamoylphenyl)urea
CID 3622343
N-propyl-2-(2-sulfamoylanilino)acetamide
CID 43567437
2-[(2-sulfamoylphenyl)carbamoyl]butanoic acid
CID 91215602
2-chloro-N-(2-hydroxy-3-sulfamoylphenyl)acetamide
CID 15029588
2-[(3-oxo-3-phenylpropyl)amino]benzenesulfonamide
CID 162394990
2-methyl-3-oxo-3-(2-sulfamoylanilino)propanoic acid
CID 114898170

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroethyl)-3-(2-sulfamoylphenyl)urea?
The IUPAC name of 1-(2-chloroethyl)-3-(2-sulfamoylphenyl)urea (CID 14868379) is 1-(2-chloroethyl)-3-(2-sulfamoylphenyl)urea.
What is the SMILES notation for 1-(2-chloroethyl)-3-(2-sulfamoylphenyl)urea?
The canonical SMILES for 1-(2-chloroethyl)-3-(2-sulfamoylphenyl)urea is NS(=O)(=O)c1ccccc1NC(=O)NCCCl.
What is the InChIKey of 1-(2-chloroethyl)-3-(2-sulfamoylphenyl)urea?
The InChIKey is LGSLNZAFWGVMOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClN3O3S/c10-5-6-12-9(14)13-7-3-1-2-4-8(7)17(11,15)16/h1-4H,5-6H2,(H2,11,15,16)(H2,12,13,14).
What are the key properties of 1-(2-chloroethyl)-3-(2-sulfamoylphenyl)urea?
1-(2-chloroethyl)-3-(2-sulfamoylphenyl)urea has a molecular weight of 277.73 g/mol, XLogP of 0.69, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroethyl)-3-(2-sulfamoylphenyl)urea is sourced from PubChem (CID 14868379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).