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

C11H23ClN4O4S — CID 3021905

IUPAC1-(2-chloroethyl)-3-[2-(dipropylsulfamoyl)ethyl]-1-nitrosourea
SMILESCCCN(CCC)S(=O)(=O)CCNC(=O)N(CCCl)N=O
InChIInChI=1S/C11H23ClN4O4S/c1-3-7-15(8-4-2)21(19,20)10-6-13-11(17)16(14-18)9-5-12/h3-10H2,1-2H3,(H,13,17)
InChIKeyUZGRTWBSSSBFBV-UHFFFAOYSA-N
MW342.85 g/mol
LogP1.37
Rot. Bonds11

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

1-(2-chloroethyl)-3-[2-(dipropylsulfamoyl)ethyl]-1-nitrosourea (PubChem CID 3021905) has the molecular formula C11H23ClN4O4S and a molecular weight of 342.85 g/mol. Its IUPAC name is 1-(2-chloroethyl)-3-[2-(dipropylsulfamoyl)ethyl]-1-nitrosourea.

Molecular Properties

Compound Name1-(2-chloroethyl)-3-[2-(dipropylsulfamoyl)ethyl]-1-nitrosourea
PubChem CID3021905
Molecular FormulaC11H23ClN4O4S
Molecular Weight342.85 g/mol
Exact Mass342.11
IUPAC Name1-(2-chloroethyl)-3-[2-(dipropylsulfamoyl)ethyl]-1-nitrosourea
SMILESCCCN(CCC)S(=O)(=O)CCNC(=O)N(CCCl)N=O
InChIInChI=1S/C11H23ClN4O4S/c1-3-7-15(8-4-2)21(19,20)10-6-13-11(17)16(14-18)9-5-12/h3-10H2,1-2H3,(H,13,17)
InChIKeyUZGRTWBSSSBFBV-UHFFFAOYSA-N
XLogP1.37
TPSA99.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.85
LogP ≤ 51.37
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-(dipropylsulfamoyl)ethyl]-1-nitrosourea?
The IUPAC name of 1-(2-chloroethyl)-3-[2-(dipropylsulfamoyl)ethyl]-1-nitrosourea (CID 3021905) is 1-(2-chloroethyl)-3-[2-(dipropylsulfamoyl)ethyl]-1-nitrosourea.
What is the SMILES notation for 1-(2-chloroethyl)-3-[2-(dipropylsulfamoyl)ethyl]-1-nitrosourea?
The canonical SMILES for 1-(2-chloroethyl)-3-[2-(dipropylsulfamoyl)ethyl]-1-nitrosourea is CCCN(CCC)S(=O)(=O)CCNC(=O)N(CCCl)N=O.
What is the InChIKey of 1-(2-chloroethyl)-3-[2-(dipropylsulfamoyl)ethyl]-1-nitrosourea?
The InChIKey is UZGRTWBSSSBFBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23ClN4O4S/c1-3-7-15(8-4-2)21(19,20)10-6-13-11(17)16(14-18)9-5-12/h3-10H2,1-2H3,(H,13,17).
What are the key properties of 1-(2-chloroethyl)-3-[2-(dipropylsulfamoyl)ethyl]-1-nitrosourea?
1-(2-chloroethyl)-3-[2-(dipropylsulfamoyl)ethyl]-1-nitrosourea has a molecular weight of 342.85 g/mol, XLogP of 1.37, 11 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-(dipropylsulfamoyl)ethyl]-1-nitrosourea is sourced from PubChem (CID 3021905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).