1-(2-chloroethyl)-1-nitroso-3-(2-sulfamoylethyl)urea

C5H11ClN4O4S — CID 3086341

IUPAC1-(2-chloroethyl)-1-nitroso-3-(2-sulfamoylethyl)urea
SMILESNS(=O)(=O)CCNC(=O)N(CCCl)N=O
InChIInChI=1S/C5H11ClN4O4S/c6-1-3-10(9-12)5(11)8-2-4-15(7,13)14/h1-4H2,(H,8,11)(H2,7,13,14)
InChIKeyWPXCIIMXSGOMHQ-UHFFFAOYSA-N
MW258.69 g/mol
LogP-0.79
Rot. Bonds6

About 1-(2-chloroethyl)-1-nitroso-3-(2-sulfamoylethyl)urea

1-(2-chloroethyl)-1-nitroso-3-(2-sulfamoylethyl)urea (PubChem CID 3086341) has the molecular formula C5H11ClN4O4S and a molecular weight of 258.69 g/mol. Its IUPAC name is 1-(2-chloroethyl)-1-nitroso-3-(2-sulfamoylethyl)urea.

Molecular Properties

Compound Name1-(2-chloroethyl)-1-nitroso-3-(2-sulfamoylethyl)urea
PubChem CID3086341
Molecular FormulaC5H11ClN4O4S
Molecular Weight258.69 g/mol
Exact Mass258.02
IUPAC Name1-(2-chloroethyl)-1-nitroso-3-(2-sulfamoylethyl)urea
SMILESNS(=O)(=O)CCNC(=O)N(CCCl)N=O
InChIInChI=1S/C5H11ClN4O4S/c6-1-3-10(9-12)5(11)8-2-4-15(7,13)14/h1-4H2,(H,8,11)(H2,7,13,14)
InChIKeyWPXCIIMXSGOMHQ-UHFFFAOYSA-N
XLogP-0.79
TPSA121.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.69
LogP ≤ 5-0.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroethyl)-1-nitroso-3-(2-sulfamoylethyl)urea?
The IUPAC name of 1-(2-chloroethyl)-1-nitroso-3-(2-sulfamoylethyl)urea (CID 3086341) is 1-(2-chloroethyl)-1-nitroso-3-(2-sulfamoylethyl)urea.
What is the SMILES notation for 1-(2-chloroethyl)-1-nitroso-3-(2-sulfamoylethyl)urea?
The canonical SMILES for 1-(2-chloroethyl)-1-nitroso-3-(2-sulfamoylethyl)urea is NS(=O)(=O)CCNC(=O)N(CCCl)N=O.
What is the InChIKey of 1-(2-chloroethyl)-1-nitroso-3-(2-sulfamoylethyl)urea?
The InChIKey is WPXCIIMXSGOMHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11ClN4O4S/c6-1-3-10(9-12)5(11)8-2-4-15(7,13)14/h1-4H2,(H,8,11)(H2,7,13,14).
What are the key properties of 1-(2-chloroethyl)-1-nitroso-3-(2-sulfamoylethyl)urea?
1-(2-chloroethyl)-1-nitroso-3-(2-sulfamoylethyl)urea has a molecular weight of 258.69 g/mol, XLogP of -0.79, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroethyl)-1-nitroso-3-(2-sulfamoylethyl)urea is sourced from PubChem (CID 3086341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).