1-(2-chloroethyl)-3-[1-(dimethylsulfamoyl)butan-2-yl]-1-nitrosourea

C9H19ClN4O4S — CID 57287022

IUPAC1-(2-chloroethyl)-3-[1-(dimethylsulfamoyl)butan-2-yl]-1-nitrosourea
SMILESCCC(CS(=O)(=O)N(C)C)NC(=O)N(CCCl)N=O
InChIInChI=1S/C9H19ClN4O4S/c1-4-8(7-19(17,18)13(2)3)11-9(15)14(12-16)6-5-10/h8H,4-7H2,1-3H3,(H,11,15)
InChIKeyYTIIROZXKZUCJX-UHFFFAOYSA-N
MW314.80 g/mol
LogP0.59
Rot. Bonds8

About 1-(2-chloroethyl)-3-[1-(dimethylsulfamoyl)butan-2-yl]-1-nitrosourea

1-(2-chloroethyl)-3-[1-(dimethylsulfamoyl)butan-2-yl]-1-nitrosourea (PubChem CID 57287022) has the molecular formula C9H19ClN4O4S and a molecular weight of 314.80 g/mol. Its IUPAC name is 1-(2-chloroethyl)-3-[1-(dimethylsulfamoyl)butan-2-yl]-1-nitrosourea.

Molecular Properties

Compound Name1-(2-chloroethyl)-3-[1-(dimethylsulfamoyl)butan-2-yl]-1-nitrosourea
PubChem CID57287022
Molecular FormulaC9H19ClN4O4S
Molecular Weight314.80 g/mol
Exact Mass314.08
IUPAC Name1-(2-chloroethyl)-3-[1-(dimethylsulfamoyl)butan-2-yl]-1-nitrosourea
SMILESCCC(CS(=O)(=O)N(C)C)NC(=O)N(CCCl)N=O
InChIInChI=1S/C9H19ClN4O4S/c1-4-8(7-19(17,18)13(2)3)11-9(15)14(12-16)6-5-10/h8H,4-7H2,1-3H3,(H,11,15)
InChIKeyYTIIROZXKZUCJX-UHFFFAOYSA-N
XLogP0.59
TPSA99.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
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': '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-[1-(dimethylsulfamoyl)butan-2-yl]-1-nitrosourea?
The IUPAC name of 1-(2-chloroethyl)-3-[1-(dimethylsulfamoyl)butan-2-yl]-1-nitrosourea (CID 57287022) is 1-(2-chloroethyl)-3-[1-(dimethylsulfamoyl)butan-2-yl]-1-nitrosourea.
What is the SMILES notation for 1-(2-chloroethyl)-3-[1-(dimethylsulfamoyl)butan-2-yl]-1-nitrosourea?
The canonical SMILES for 1-(2-chloroethyl)-3-[1-(dimethylsulfamoyl)butan-2-yl]-1-nitrosourea is CCC(CS(=O)(=O)N(C)C)NC(=O)N(CCCl)N=O.
What is the InChIKey of 1-(2-chloroethyl)-3-[1-(dimethylsulfamoyl)butan-2-yl]-1-nitrosourea?
The InChIKey is YTIIROZXKZUCJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19ClN4O4S/c1-4-8(7-19(17,18)13(2)3)11-9(15)14(12-16)6-5-10/h8H,4-7H2,1-3H3,(H,11,15).
What are the key properties of 1-(2-chloroethyl)-3-[1-(dimethylsulfamoyl)butan-2-yl]-1-nitrosourea?
1-(2-chloroethyl)-3-[1-(dimethylsulfamoyl)butan-2-yl]-1-nitrosourea has a molecular weight of 314.80 g/mol, XLogP of 0.59, 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-[1-(dimethylsulfamoyl)butan-2-yl]-1-nitrosourea is sourced from PubChem (CID 57287022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).