1-(2-chloroethyl)-1-nitroso-3-(2-piperidin-1-ylsulfonylethyl)urea

C10H19ClN4O4S — CID 3021904

IUPAC1-(2-chloroethyl)-1-nitroso-3-(2-piperidin-1-ylsulfonylethyl)urea
SMILESO=NN(CCCl)C(=O)NCCS(=O)(=O)N1CCCCC1
InChIInChI=1S/C10H19ClN4O4S/c11-4-8-15(13-17)10(16)12-5-9-20(18,19)14-6-2-1-3-7-14/h1-9H2,(H,12,16)
InChIKeyCVMVXHUAVILQEG-UHFFFAOYSA-N
MW326.81 g/mol
LogP0.73
Rot. Bonds7

About 1-(2-chloroethyl)-1-nitroso-3-(2-piperidin-1-ylsulfonylethyl)urea

1-(2-chloroethyl)-1-nitroso-3-(2-piperidin-1-ylsulfonylethyl)urea (PubChem CID 3021904) has the molecular formula C10H19ClN4O4S and a molecular weight of 326.81 g/mol. Its IUPAC name is 1-(2-chloroethyl)-1-nitroso-3-(2-piperidin-1-ylsulfonylethyl)urea.

Molecular Properties

Compound Name1-(2-chloroethyl)-1-nitroso-3-(2-piperidin-1-ylsulfonylethyl)urea
PubChem CID3021904
Molecular FormulaC10H19ClN4O4S
Molecular Weight326.81 g/mol
Exact Mass326.08
IUPAC Name1-(2-chloroethyl)-1-nitroso-3-(2-piperidin-1-ylsulfonylethyl)urea
SMILESO=NN(CCCl)C(=O)NCCS(=O)(=O)N1CCCCC1
InChIInChI=1S/C10H19ClN4O4S/c11-4-8-15(13-17)10(16)12-5-9-20(18,19)14-6-2-1-3-7-14/h1-9H2,(H,12,16)
InChIKeyCVMVXHUAVILQEG-UHFFFAOYSA-N
XLogP0.73
TPSA99.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.81
LogP ≤ 50.73
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)-1-nitroso-3-(2-piperidin-1-ylsulfonylethyl)urea?
The IUPAC name of 1-(2-chloroethyl)-1-nitroso-3-(2-piperidin-1-ylsulfonylethyl)urea (CID 3021904) is 1-(2-chloroethyl)-1-nitroso-3-(2-piperidin-1-ylsulfonylethyl)urea.
What is the SMILES notation for 1-(2-chloroethyl)-1-nitroso-3-(2-piperidin-1-ylsulfonylethyl)urea?
The canonical SMILES for 1-(2-chloroethyl)-1-nitroso-3-(2-piperidin-1-ylsulfonylethyl)urea is O=NN(CCCl)C(=O)NCCS(=O)(=O)N1CCCCC1.
What is the InChIKey of 1-(2-chloroethyl)-1-nitroso-3-(2-piperidin-1-ylsulfonylethyl)urea?
The InChIKey is CVMVXHUAVILQEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19ClN4O4S/c11-4-8-15(13-17)10(16)12-5-9-20(18,19)14-6-2-1-3-7-14/h1-9H2,(H,12,16).
What are the key properties of 1-(2-chloroethyl)-1-nitroso-3-(2-piperidin-1-ylsulfonylethyl)urea?
1-(2-chloroethyl)-1-nitroso-3-(2-piperidin-1-ylsulfonylethyl)urea has a molecular weight of 326.81 g/mol, XLogP of 0.73, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroethyl)-1-nitroso-3-(2-piperidin-1-ylsulfonylethyl)urea is sourced from PubChem (CID 3021904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).