1-(2-chloroethyl)-3-[2-(methylsulfamoyl)ethyl]-1-nitrosourea

C6H13ClN4O4S — CID 3086342

IUPAC1-(2-chloroethyl)-3-[2-(methylsulfamoyl)ethyl]-1-nitrosourea
SMILESCNS(=O)(=O)CCNC(=O)N(CCCl)N=O
InChIInChI=1S/C6H13ClN4O4S/c1-8-16(14,15)5-3-9-6(12)11(10-13)4-2-7/h8H,2-5H2,1H3,(H,9,12)
InChIKeySATDQZURIZSSKI-UHFFFAOYSA-N
MW272.71 g/mol
LogP-0.53
Rot. Bonds7

About 1-(2-chloroethyl)-3-[2-(methylsulfamoyl)ethyl]-1-nitrosourea

1-(2-chloroethyl)-3-[2-(methylsulfamoyl)ethyl]-1-nitrosourea (PubChem CID 3086342) has the molecular formula C6H13ClN4O4S and a molecular weight of 272.71 g/mol. Its IUPAC name is 1-(2-chloroethyl)-3-[2-(methylsulfamoyl)ethyl]-1-nitrosourea.

Molecular Properties

Compound Name1-(2-chloroethyl)-3-[2-(methylsulfamoyl)ethyl]-1-nitrosourea
PubChem CID3086342
Molecular FormulaC6H13ClN4O4S
Molecular Weight272.71 g/mol
Exact Mass272.03
IUPAC Name1-(2-chloroethyl)-3-[2-(methylsulfamoyl)ethyl]-1-nitrosourea
SMILESCNS(=O)(=O)CCNC(=O)N(CCCl)N=O
InChIInChI=1S/C6H13ClN4O4S/c1-8-16(14,15)5-3-9-6(12)11(10-13)4-2-7/h8H,2-5H2,1H3,(H,9,12)
InChIKeySATDQZURIZSSKI-UHFFFAOYSA-N
XLogP-0.53
TPSA107.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.71
LogP ≤ 5-0.53
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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Related Compounds

CID 55456
CID 55456
CID 119545
CID 119545
CID 3021903
CID 3021903
CID 3021905
CID 3021905
CID 3045372
CID 3045372
CID 3045373
CID 3045373
CID 3045374
CID 3045374
CID 3086341
CID 3086341
CID 125952
CID 125952
CID 9863505
CID 9863505
CID 24837900
CID 24837900
CID 13537808
CID 13537808

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroethyl)-3-[2-(methylsulfamoyl)ethyl]-1-nitrosourea?
The IUPAC name of 1-(2-chloroethyl)-3-[2-(methylsulfamoyl)ethyl]-1-nitrosourea (CID 3086342) is 1-(2-chloroethyl)-3-[2-(methylsulfamoyl)ethyl]-1-nitrosourea.
What is the SMILES notation for 1-(2-chloroethyl)-3-[2-(methylsulfamoyl)ethyl]-1-nitrosourea?
The canonical SMILES for 1-(2-chloroethyl)-3-[2-(methylsulfamoyl)ethyl]-1-nitrosourea is CNS(=O)(=O)CCNC(=O)N(CCCl)N=O.
What is the InChIKey of 1-(2-chloroethyl)-3-[2-(methylsulfamoyl)ethyl]-1-nitrosourea?
The InChIKey is SATDQZURIZSSKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13ClN4O4S/c1-8-16(14,15)5-3-9-6(12)11(10-13)4-2-7/h8H,2-5H2,1H3,(H,9,12).
What are the key properties of 1-(2-chloroethyl)-3-[2-(methylsulfamoyl)ethyl]-1-nitrosourea?
1-(2-chloroethyl)-3-[2-(methylsulfamoyl)ethyl]-1-nitrosourea has a molecular weight of 272.71 g/mol, XLogP of -0.53, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroethyl)-3-[2-(methylsulfamoyl)ethyl]-1-nitrosourea is sourced from PubChem (CID 3086342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).