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

C12H23ClN4O4S — CID 3028253

IUPAC1-(2-chloroethyl)-3-[2-[cyclohexyl(methyl)sulfamoyl]ethyl]-1-nitrosourea
SMILESCN(C1CCCCC1)S(=O)(=O)CCNC(=O)N(CCCl)N=O
InChIInChI=1S/C12H23ClN4O4S/c1-16(11-5-3-2-4-6-11)22(20,21)10-8-14-12(18)17(15-19)9-7-13/h11H,2-10H2,1H3,(H,14,18)
InChIKeyDJRNDZSSRVHPQO-UHFFFAOYSA-N
MW354.86 g/mol
LogP1.51
Rot. Bonds8

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

1-(2-chloroethyl)-3-[2-[cyclohexyl(methyl)sulfamoyl]ethyl]-1-nitrosourea (PubChem CID 3028253) has the molecular formula C12H23ClN4O4S and a molecular weight of 354.86 g/mol. Its IUPAC name is 1-(2-chloroethyl)-3-[2-[cyclohexyl(methyl)sulfamoyl]ethyl]-1-nitrosourea.

Molecular Properties

Compound Name1-(2-chloroethyl)-3-[2-[cyclohexyl(methyl)sulfamoyl]ethyl]-1-nitrosourea
PubChem CID3028253
Molecular FormulaC12H23ClN4O4S
Molecular Weight354.86 g/mol
Exact Mass354.11
IUPAC Name1-(2-chloroethyl)-3-[2-[cyclohexyl(methyl)sulfamoyl]ethyl]-1-nitrosourea
SMILESCN(C1CCCCC1)S(=O)(=O)CCNC(=O)N(CCCl)N=O
InChIInChI=1S/C12H23ClN4O4S/c1-16(11-5-3-2-4-6-11)22(20,21)10-8-14-12(18)17(15-19)9-7-13/h11H,2-10H2,1H3,(H,14,18)
InChIKeyDJRNDZSSRVHPQO-UHFFFAOYSA-N
XLogP1.51
TPSA99.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.86
LogP ≤ 51.51
H-Bond Donors ≤ 51
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)-3-[2-[cyclohexyl(methyl)sulfamoyl]ethyl]-1-nitrosourea?
The IUPAC name of 1-(2-chloroethyl)-3-[2-[cyclohexyl(methyl)sulfamoyl]ethyl]-1-nitrosourea (CID 3028253) is 1-(2-chloroethyl)-3-[2-[cyclohexyl(methyl)sulfamoyl]ethyl]-1-nitrosourea.
What is the SMILES notation for 1-(2-chloroethyl)-3-[2-[cyclohexyl(methyl)sulfamoyl]ethyl]-1-nitrosourea?
The canonical SMILES for 1-(2-chloroethyl)-3-[2-[cyclohexyl(methyl)sulfamoyl]ethyl]-1-nitrosourea is CN(C1CCCCC1)S(=O)(=O)CCNC(=O)N(CCCl)N=O.
What is the InChIKey of 1-(2-chloroethyl)-3-[2-[cyclohexyl(methyl)sulfamoyl]ethyl]-1-nitrosourea?
The InChIKey is DJRNDZSSRVHPQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23ClN4O4S/c1-16(11-5-3-2-4-6-11)22(20,21)10-8-14-12(18)17(15-19)9-7-13/h11H,2-10H2,1H3,(H,14,18).
What are the key properties of 1-(2-chloroethyl)-3-[2-[cyclohexyl(methyl)sulfamoyl]ethyl]-1-nitrosourea?
1-(2-chloroethyl)-3-[2-[cyclohexyl(methyl)sulfamoyl]ethyl]-1-nitrosourea has a molecular weight of 354.86 g/mol, XLogP of 1.51, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroethyl)-3-[2-[cyclohexyl(methyl)sulfamoyl]ethyl]-1-nitrosourea is sourced from PubChem (CID 3028253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).