1-(2-chloroethyl)-3-[2-[ethyl(propyl)sulfamoyl]ethyl]-1-nitrosourea

C10H21ClN4O4S — CID 3045374

IUPAC1-(2-chloroethyl)-3-[2-[ethyl(propyl)sulfamoyl]ethyl]-1-nitrosourea
SMILESCCCN(CC)S(=O)(=O)CCNC(=O)N(CCCl)N=O
InChIInChI=1S/C10H21ClN4O4S/c1-3-7-14(4-2)20(18,19)9-6-12-10(16)15(13-17)8-5-11/h3-9H2,1-2H3,(H,12,16)
InChIKeyVBYJDSHYVNCROJ-UHFFFAOYSA-N
MW328.82 g/mol
LogP0.98
Rot. Bonds10

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

1-(2-chloroethyl)-3-[2-[ethyl(propyl)sulfamoyl]ethyl]-1-nitrosourea (PubChem CID 3045374) has the molecular formula C10H21ClN4O4S and a molecular weight of 328.82 g/mol. Its IUPAC name is 1-(2-chloroethyl)-3-[2-[ethyl(propyl)sulfamoyl]ethyl]-1-nitrosourea.

Molecular Properties

Compound Name1-(2-chloroethyl)-3-[2-[ethyl(propyl)sulfamoyl]ethyl]-1-nitrosourea
PubChem CID3045374
Molecular FormulaC10H21ClN4O4S
Molecular Weight328.82 g/mol
Exact Mass328.10
IUPAC Name1-(2-chloroethyl)-3-[2-[ethyl(propyl)sulfamoyl]ethyl]-1-nitrosourea
SMILESCCCN(CC)S(=O)(=O)CCNC(=O)N(CCCl)N=O
InChIInChI=1S/C10H21ClN4O4S/c1-3-7-14(4-2)20(18,19)9-6-12-10(16)15(13-17)8-5-11/h3-9H2,1-2H3,(H,12,16)
InChIKeyVBYJDSHYVNCROJ-UHFFFAOYSA-N
XLogP0.98
TPSA99.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.82
LogP ≤ 50.98
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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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
1-Butanesulfonamide, 4-((((2-chloroethyl)nitrosoamino)carbonyl)amino)-N,N-dimethyl-
CID 3045373
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-[2-[ethyl(propyl)sulfamoyl]ethyl]-1-nitrosourea?
The IUPAC name of 1-(2-chloroethyl)-3-[2-[ethyl(propyl)sulfamoyl]ethyl]-1-nitrosourea (CID 3045374) is 1-(2-chloroethyl)-3-[2-[ethyl(propyl)sulfamoyl]ethyl]-1-nitrosourea.
What is the SMILES notation for 1-(2-chloroethyl)-3-[2-[ethyl(propyl)sulfamoyl]ethyl]-1-nitrosourea?
The canonical SMILES for 1-(2-chloroethyl)-3-[2-[ethyl(propyl)sulfamoyl]ethyl]-1-nitrosourea is CCCN(CC)S(=O)(=O)CCNC(=O)N(CCCl)N=O.
What is the InChIKey of 1-(2-chloroethyl)-3-[2-[ethyl(propyl)sulfamoyl]ethyl]-1-nitrosourea?
The InChIKey is VBYJDSHYVNCROJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21ClN4O4S/c1-3-7-14(4-2)20(18,19)9-6-12-10(16)15(13-17)8-5-11/h3-9H2,1-2H3,(H,12,16).
What are the key properties of 1-(2-chloroethyl)-3-[2-[ethyl(propyl)sulfamoyl]ethyl]-1-nitrosourea?
1-(2-chloroethyl)-3-[2-[ethyl(propyl)sulfamoyl]ethyl]-1-nitrosourea has a molecular weight of 328.82 g/mol, XLogP of 0.98, 10 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-[ethyl(propyl)sulfamoyl]ethyl]-1-nitrosourea is sourced from PubChem (CID 3045374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).