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

C7H16ClN5O6S2 — CID 88684492

IUPAC1-(2-chloroethyl)-1-nitroso-3-[2-(2-sulfamoylethylsulfamoyl)ethyl]urea
SMILESNS(=O)(=O)CCNS(=O)(=O)CCNC(=O)N(CCCl)N=O
InChIInChI=1S/C7H16ClN5O6S2/c8-1-4-13(12-15)7(14)10-2-6-21(18,19)11-3-5-20(9,16)17/h11H,1-6H2,(H,10,14)(H2,9,16,17)
InChIKeyCDKUMJRKCFEMQQ-UHFFFAOYSA-N
MW365.82 g/mol
LogP-1.87
Rot. Bonds10

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

1-(2-chloroethyl)-1-nitroso-3-[2-(2-sulfamoylethylsulfamoyl)ethyl]urea (PubChem CID 88684492) has the molecular formula C7H16ClN5O6S2 and a molecular weight of 365.82 g/mol. Its IUPAC name is 1-(2-chloroethyl)-1-nitroso-3-[2-(2-sulfamoylethylsulfamoyl)ethyl]urea.

Molecular Properties

Compound Name1-(2-chloroethyl)-1-nitroso-3-[2-(2-sulfamoylethylsulfamoyl)ethyl]urea
PubChem CID88684492
Molecular FormulaC7H16ClN5O6S2
Molecular Weight365.82 g/mol
Exact Mass365.02
IUPAC Name1-(2-chloroethyl)-1-nitroso-3-[2-(2-sulfamoylethylsulfamoyl)ethyl]urea
SMILESNS(=O)(=O)CCNS(=O)(=O)CCNC(=O)N(CCCl)N=O
InChIInChI=1S/C7H16ClN5O6S2/c8-1-4-13(12-15)7(14)10-2-6-21(18,19)11-3-5-20(9,16)17/h11H,1-6H2,(H,10,14)(H2,9,16,17)
InChIKeyCDKUMJRKCFEMQQ-UHFFFAOYSA-N
XLogP-1.87
TPSA168.10 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.82
LogP ≤ 5-1.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

1-(2-chloroethyl)-3-[2-(dipropylsulfamoyl)ethyl]-1-nitrosourea
CID 3021905
3-(2-chloroethyl)-1-[3-[2-chloroethylcarbamoyl(nitroso)amino]propyl]-1-nitrosourea
CID 3049243
2-amino-6-[[2-chloroethyl(nitroso)carbamoyl]amino]hexanoic acid
CID 10423813
1-(2-chloroethyl)-1-nitroso-3-(3-triethylsilylpropyl)urea
CID 71334036
2-amino-N-(2-sulfamoylethyl)ethanesulfonamide
CID 43552164
N-(2-sulfamoylethyl)propane-1-sulfonamide
CID 61131733
[6-[[2-chloroethyl(nitroso)carbamoyl]amino]-1-hydroxy-1-phosphonohexyl]phosphonic acid
CID 19391839
1-(2-chloroethyl)-3-(2-imidazol-1-ylethyl)-1-nitrosourea
CID 14374013
5-chloro-N-(2-sulfamoylethyl)pentanamide
CID 43552084
2-(2-chloroethylsulfonylamino)ethylurea
CID 107652346
N-(2-sulfamoylethyl)butane-1-sulfonamide
CID 61131734
2-[[2-chloroethyl(nitroso)carbamoyl]amino]ethyl 1-methyl-4H-pyridine-3-carboxylate
CID 15680047

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroethyl)-1-nitroso-3-[2-(2-sulfamoylethylsulfamoyl)ethyl]urea?
The IUPAC name of 1-(2-chloroethyl)-1-nitroso-3-[2-(2-sulfamoylethylsulfamoyl)ethyl]urea (CID 88684492) is 1-(2-chloroethyl)-1-nitroso-3-[2-(2-sulfamoylethylsulfamoyl)ethyl]urea.
What is the SMILES notation for 1-(2-chloroethyl)-1-nitroso-3-[2-(2-sulfamoylethylsulfamoyl)ethyl]urea?
The canonical SMILES for 1-(2-chloroethyl)-1-nitroso-3-[2-(2-sulfamoylethylsulfamoyl)ethyl]urea is NS(=O)(=O)CCNS(=O)(=O)CCNC(=O)N(CCCl)N=O.
What is the InChIKey of 1-(2-chloroethyl)-1-nitroso-3-[2-(2-sulfamoylethylsulfamoyl)ethyl]urea?
The InChIKey is CDKUMJRKCFEMQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16ClN5O6S2/c8-1-4-13(12-15)7(14)10-2-6-21(18,19)11-3-5-20(9,16)17/h11H,1-6H2,(H,10,14)(H2,9,16,17).
What are the key properties of 1-(2-chloroethyl)-1-nitroso-3-[2-(2-sulfamoylethylsulfamoyl)ethyl]urea?
1-(2-chloroethyl)-1-nitroso-3-[2-(2-sulfamoylethylsulfamoyl)ethyl]urea has a molecular weight of 365.82 g/mol, XLogP of -1.87, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroethyl)-1-nitroso-3-[2-(2-sulfamoylethylsulfamoyl)ethyl]urea is sourced from PubChem (CID 88684492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).