1-(2-chloroethyl)-3-[4-(dimethylsulfamoyl)butyl]-1-nitrosourea

C9H19ClN4O4S — CID 3045373

IUPAC1-(2-chloroethyl)-3-[4-(dimethylsulfamoyl)butyl]-1-nitrosourea
SMILESCN(C)S(=O)(=O)CCCCNC(=O)N(CCCl)N=O
InChIInChI=1S/C9H19ClN4O4S/c1-13(2)19(17,18)8-4-3-6-11-9(15)14(12-16)7-5-10/h3-8H2,1-2H3,(H,11,15)
InChIKeyXRRCROCEBQBJHF-UHFFFAOYSA-N
MW314.80 g/mol
LogP0.59
Rot. Bonds9

About 1-(2-chloroethyl)-3-[4-(dimethylsulfamoyl)butyl]-1-nitrosourea

1-(2-chloroethyl)-3-[4-(dimethylsulfamoyl)butyl]-1-nitrosourea (PubChem CID 3045373) has the molecular formula C9H19ClN4O4S and a molecular weight of 314.80 g/mol. Its IUPAC name is 1-(2-chloroethyl)-3-[4-(dimethylsulfamoyl)butyl]-1-nitrosourea.

Molecular Properties

Compound Name1-(2-chloroethyl)-3-[4-(dimethylsulfamoyl)butyl]-1-nitrosourea
PubChem CID3045373
Molecular FormulaC9H19ClN4O4S
Molecular Weight314.80 g/mol
Exact Mass314.08
IUPAC Name1-(2-chloroethyl)-3-[4-(dimethylsulfamoyl)butyl]-1-nitrosourea
SMILESCN(C)S(=O)(=O)CCCCNC(=O)N(CCCl)N=O
InChIInChI=1S/C9H19ClN4O4S/c1-13(2)19(17,18)8-4-3-6-11-9(15)14(12-16)7-5-10/h3-8H2,1-2H3,(H,11,15)
InChIKeyXRRCROCEBQBJHF-UHFFFAOYSA-N
XLogP0.59
TPSA99.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.80
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Tauromustine
CID 55456
N-(2-Chloroethyl)-N'-(2-(methylsulfonyl)ethyl)-N-nitrosourea
CID 119545
Ethanesulfonamide, 2-((((2-chloroethyl)nitrosoamino)carbonyl)amino)-N-methyl-
CID 3086342
Ethanesulfonamide, 2-((((2-chloroethyl)nitrosoamino)carbonyl)amino)-N,N-diethyl-
CID 3021903
Piperidine, 1-((2-((((2-chloroethyl)nitrosoamino)carbonyl)amino)ethyl)sulfonyl)-
CID 3021904
Ethanesulfonamide, 2-((((2-chloroethyl)nitrosoamino)carbonyl)amino)-N,N-dipropyl-
CID 3021905
1-Pentanesulfonamide, 5-((((2-chloroethyl)nitrosoamino)carbonyl)amino)-N,N-dimethyl-
CID 3045372
Ethanesulfonamide, 2-((((2-chloroethyl)nitrosoamino)carbonyl)amino)-N-ethyl-N-propyl-
CID 3045374
Ethanesulfonamide, 2-((((2-chloroethyl)nitrosoamino)carbonyl)amino)-
CID 3086341
3-(2-Chloroethyl)-1-(2-methylsulfonylethyl)-1-nitrosourea
CID 13537809
1-(2-Chloroethyl)-3-(2-methylsulfonylethyl)-1-nitrosourea;3-(2-chloroethyl)-1-(2-methylsulfonylethyl)-1-nitrosourea
CID 44276795
1-(2-Chloroethyl)-3-(2-methylsulfinylethyl)-1-nitrosourea;3-(2-chloroethyl)-1-(2-methylsulfinylethyl)-1-nitrosourea
CID 44276796

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroethyl)-3-[4-(dimethylsulfamoyl)butyl]-1-nitrosourea?
The IUPAC name of 1-(2-chloroethyl)-3-[4-(dimethylsulfamoyl)butyl]-1-nitrosourea (CID 3045373) is 1-(2-chloroethyl)-3-[4-(dimethylsulfamoyl)butyl]-1-nitrosourea.
What is the SMILES notation for 1-(2-chloroethyl)-3-[4-(dimethylsulfamoyl)butyl]-1-nitrosourea?
The canonical SMILES for 1-(2-chloroethyl)-3-[4-(dimethylsulfamoyl)butyl]-1-nitrosourea is CN(C)S(=O)(=O)CCCCNC(=O)N(CCCl)N=O.
What is the InChIKey of 1-(2-chloroethyl)-3-[4-(dimethylsulfamoyl)butyl]-1-nitrosourea?
The InChIKey is XRRCROCEBQBJHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19ClN4O4S/c1-13(2)19(17,18)8-4-3-6-11-9(15)14(12-16)7-5-10/h3-8H2,1-2H3,(H,11,15).
What are the key properties of 1-(2-chloroethyl)-3-[4-(dimethylsulfamoyl)butyl]-1-nitrosourea?
1-(2-chloroethyl)-3-[4-(dimethylsulfamoyl)butyl]-1-nitrosourea has a molecular weight of 314.80 g/mol, XLogP of 0.59, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroethyl)-3-[4-(dimethylsulfamoyl)butyl]-1-nitrosourea is sourced from PubChem (CID 3045373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).