1-(2-chloroethyl)-3-[2-[2-hydroxyethyl(methyl)sulfamoyl]ethyl]-1-nitrosourea

C8H17ClN4O5S — CID 24837900

IUPAC1-(2-chloroethyl)-3-[2-[2-hydroxyethyl(methyl)sulfamoyl]ethyl]-1-nitrosourea
SMILESCN(CCO)S(=O)(=O)CCNC(=O)N(CCCl)N=O
InChIInChI=1S/C8H17ClN4O5S/c1-12(5-6-14)19(17,18)7-3-10-8(15)13(11-16)4-2-9/h14H,2-7H2,1H3,(H,10,15)
InChIKeyJIOFMEIIGMBFRU-UHFFFAOYSA-N
MW316.77 g/mol
LogP-0.83
Rot. Bonds9

About 1-(2-chloroethyl)-3-[2-[2-hydroxyethyl(methyl)sulfamoyl]ethyl]-1-nitrosourea

1-(2-chloroethyl)-3-[2-[2-hydroxyethyl(methyl)sulfamoyl]ethyl]-1-nitrosourea (PubChem CID 24837900) has the molecular formula C8H17ClN4O5S and a molecular weight of 316.77 g/mol. Its IUPAC name is 1-(2-chloroethyl)-3-[2-[2-hydroxyethyl(methyl)sulfamoyl]ethyl]-1-nitrosourea.

Molecular Properties

Compound Name1-(2-chloroethyl)-3-[2-[2-hydroxyethyl(methyl)sulfamoyl]ethyl]-1-nitrosourea
PubChem CID24837900
Molecular FormulaC8H17ClN4O5S
Molecular Weight316.77 g/mol
Exact Mass316.06
IUPAC Name1-(2-chloroethyl)-3-[2-[2-hydroxyethyl(methyl)sulfamoyl]ethyl]-1-nitrosourea
SMILESCN(CCO)S(=O)(=O)CCNC(=O)N(CCCl)N=O
InChIInChI=1S/C8H17ClN4O5S/c1-12(5-6-14)19(17,18)7-3-10-8(15)13(11-16)4-2-9/h14H,2-7H2,1H3,(H,10,15)
InChIKeyJIOFMEIIGMBFRU-UHFFFAOYSA-N
XLogP-0.83
TPSA119.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.77
LogP ≤ 5-0.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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)-3-[2-[2-hydroxyethyl(methyl)sulfamoyl]ethyl]-1-nitrosourea?
The IUPAC name of 1-(2-chloroethyl)-3-[2-[2-hydroxyethyl(methyl)sulfamoyl]ethyl]-1-nitrosourea (CID 24837900) is 1-(2-chloroethyl)-3-[2-[2-hydroxyethyl(methyl)sulfamoyl]ethyl]-1-nitrosourea.
What is the SMILES notation for 1-(2-chloroethyl)-3-[2-[2-hydroxyethyl(methyl)sulfamoyl]ethyl]-1-nitrosourea?
The canonical SMILES for 1-(2-chloroethyl)-3-[2-[2-hydroxyethyl(methyl)sulfamoyl]ethyl]-1-nitrosourea is CN(CCO)S(=O)(=O)CCNC(=O)N(CCCl)N=O.
What is the InChIKey of 1-(2-chloroethyl)-3-[2-[2-hydroxyethyl(methyl)sulfamoyl]ethyl]-1-nitrosourea?
The InChIKey is JIOFMEIIGMBFRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17ClN4O5S/c1-12(5-6-14)19(17,18)7-3-10-8(15)13(11-16)4-2-9/h14H,2-7H2,1H3,(H,10,15).
What are the key properties of 1-(2-chloroethyl)-3-[2-[2-hydroxyethyl(methyl)sulfamoyl]ethyl]-1-nitrosourea?
1-(2-chloroethyl)-3-[2-[2-hydroxyethyl(methyl)sulfamoyl]ethyl]-1-nitrosourea has a molecular weight of 316.77 g/mol, XLogP of -0.83, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroethyl)-3-[2-[2-hydroxyethyl(methyl)sulfamoyl]ethyl]-1-nitrosourea is sourced from PubChem (CID 24837900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).