1-(2-chloroethylsulfonyl)-3-hexadecylurea

C19H39ClN2O3S — CID 21322875

IUPAC1-(2-chloroethylsulfonyl)-3-hexadecylurea
SMILESCCCCCCCCCCCCCCCCNC(=O)NS(=O)(=O)CCCl
InChIInChI=1S/C19H39ClN2O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-21-19(23)22-26(24,25)18-16-20/h2-18H2,1H3,(H2,21,22,23)
InChIKeyMNINFRPXDOFFSV-UHFFFAOYSA-N
MW411.05 g/mol
LogP5.34
Rot. Bonds18

About 1-(2-chloroethylsulfonyl)-3-hexadecylurea

1-(2-chloroethylsulfonyl)-3-hexadecylurea (PubChem CID 21322875) has the molecular formula C19H39ClN2O3S and a molecular weight of 411.05 g/mol. Its IUPAC name is 1-(2-chloroethylsulfonyl)-3-hexadecylurea.

Molecular Properties

Compound Name1-(2-chloroethylsulfonyl)-3-hexadecylurea
PubChem CID21322875
Molecular FormulaC19H39ClN2O3S
Molecular Weight411.05 g/mol
Exact Mass410.24
IUPAC Name1-(2-chloroethylsulfonyl)-3-hexadecylurea
SMILESCCCCCCCCCCCCCCCCNC(=O)NS(=O)(=O)CCCl
InChIInChI=1S/C19H39ClN2O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-21-19(23)22-26(24,25)18-16-20/h2-18H2,1H3,(H2,21,22,23)
InChIKeyMNINFRPXDOFFSV-UHFFFAOYSA-N
XLogP5.34
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.05
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroethylsulfonyl)-3-hexadecylurea?
The IUPAC name of 1-(2-chloroethylsulfonyl)-3-hexadecylurea (CID 21322875) is 1-(2-chloroethylsulfonyl)-3-hexadecylurea.
What is the SMILES notation for 1-(2-chloroethylsulfonyl)-3-hexadecylurea?
The canonical SMILES for 1-(2-chloroethylsulfonyl)-3-hexadecylurea is CCCCCCCCCCCCCCCCNC(=O)NS(=O)(=O)CCCl.
What is the InChIKey of 1-(2-chloroethylsulfonyl)-3-hexadecylurea?
The InChIKey is MNINFRPXDOFFSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H39ClN2O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-21-19(23)22-26(24,25)18-16-20/h2-18H2,1H3,(H2,21,22,23).
What are the key properties of 1-(2-chloroethylsulfonyl)-3-hexadecylurea?
1-(2-chloroethylsulfonyl)-3-hexadecylurea has a molecular weight of 411.05 g/mol, XLogP of 5.34, 18 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroethylsulfonyl)-3-hexadecylurea is sourced from PubChem (CID 21322875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).