1-(2-chloroethyl)-1-nitroso-3-[2-(pentan-3-ylsulfamoyl)ethyl]urea

C10H21ClN4O4S — CID 21152112

IUPAC1-(2-chloroethyl)-1-nitroso-3-[2-(pentan-3-ylsulfamoyl)ethyl]urea
SMILESCCC(CC)NS(=O)(=O)CCNC(=O)N(CCCl)N=O
InChIInChI=1S/C10H21ClN4O4S/c1-3-9(4-2)13-20(18,19)8-6-12-10(16)15(14-17)7-5-11/h9,13H,3-8H2,1-2H3,(H,12,16)
InChIKeyNFNDZLCMFZUHRD-UHFFFAOYSA-N
MW328.82 g/mol
LogP1.03
Rot. Bonds10

About 1-(2-chloroethyl)-1-nitroso-3-[2-(pentan-3-ylsulfamoyl)ethyl]urea

1-(2-chloroethyl)-1-nitroso-3-[2-(pentan-3-ylsulfamoyl)ethyl]urea (PubChem CID 21152112) has the molecular formula C10H21ClN4O4S and a molecular weight of 328.82 g/mol. Its IUPAC name is 1-(2-chloroethyl)-1-nitroso-3-[2-(pentan-3-ylsulfamoyl)ethyl]urea.

Molecular Properties

Compound Name1-(2-chloroethyl)-1-nitroso-3-[2-(pentan-3-ylsulfamoyl)ethyl]urea
PubChem CID21152112
Molecular FormulaC10H21ClN4O4S
Molecular Weight328.82 g/mol
Exact Mass328.10
IUPAC Name1-(2-chloroethyl)-1-nitroso-3-[2-(pentan-3-ylsulfamoyl)ethyl]urea
SMILESCCC(CC)NS(=O)(=O)CCNC(=O)N(CCCl)N=O
InChIInChI=1S/C10H21ClN4O4S/c1-3-9(4-2)13-20(18,19)8-6-12-10(16)15(14-17)7-5-11/h9,13H,3-8H2,1-2H3,(H,12,16)
InChIKeyNFNDZLCMFZUHRD-UHFFFAOYSA-N
XLogP1.03
TPSA107.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.82
LogP ≤ 51.03
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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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroethyl)-1-nitroso-3-[2-(pentan-3-ylsulfamoyl)ethyl]urea?
The IUPAC name of 1-(2-chloroethyl)-1-nitroso-3-[2-(pentan-3-ylsulfamoyl)ethyl]urea (CID 21152112) is 1-(2-chloroethyl)-1-nitroso-3-[2-(pentan-3-ylsulfamoyl)ethyl]urea.
What is the SMILES notation for 1-(2-chloroethyl)-1-nitroso-3-[2-(pentan-3-ylsulfamoyl)ethyl]urea?
The canonical SMILES for 1-(2-chloroethyl)-1-nitroso-3-[2-(pentan-3-ylsulfamoyl)ethyl]urea is CCC(CC)NS(=O)(=O)CCNC(=O)N(CCCl)N=O.
What is the InChIKey of 1-(2-chloroethyl)-1-nitroso-3-[2-(pentan-3-ylsulfamoyl)ethyl]urea?
The InChIKey is NFNDZLCMFZUHRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21ClN4O4S/c1-3-9(4-2)13-20(18,19)8-6-12-10(16)15(14-17)7-5-11/h9,13H,3-8H2,1-2H3,(H,12,16).
What are the key properties of 1-(2-chloroethyl)-1-nitroso-3-[2-(pentan-3-ylsulfamoyl)ethyl]urea?
1-(2-chloroethyl)-1-nitroso-3-[2-(pentan-3-ylsulfamoyl)ethyl]urea has a molecular weight of 328.82 g/mol, XLogP of 1.03, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroethyl)-1-nitroso-3-[2-(pentan-3-ylsulfamoyl)ethyl]urea is sourced from PubChem (CID 21152112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).