3-(2-chloroethylsulfonyl)-1,1-dioctadecylurea

C39H79ClN2O3S — CID 21322878

IUPAC3-(2-chloroethylsulfonyl)-1,1-dioctadecylurea
SMILESCCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)C(=O)NS(=O)(=O)CCCl
InChIInChI=1S/C39H79ClN2O3S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-42(39(43)41-46(44,45)38-35-40)37-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-38H2,1-2H3,(H,41,43)
InChIKeyONWZQNFURHUWRB-UHFFFAOYSA-N
MW691.59 g/mol
LogP13.09
Rot. Bonds37

About 3-(2-chloroethylsulfonyl)-1,1-dioctadecylurea

3-(2-chloroethylsulfonyl)-1,1-dioctadecylurea (PubChem CID 21322878) has the molecular formula C39H79ClN2O3S and a molecular weight of 691.59 g/mol. Its IUPAC name is 3-(2-chloroethylsulfonyl)-1,1-dioctadecylurea.

Molecular Properties

Compound Name3-(2-chloroethylsulfonyl)-1,1-dioctadecylurea
PubChem CID21322878
Molecular FormulaC39H79ClN2O3S
Molecular Weight691.59 g/mol
Exact Mass690.55
IUPAC Name3-(2-chloroethylsulfonyl)-1,1-dioctadecylurea
SMILESCCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)C(=O)NS(=O)(=O)CCCl
InChIInChI=1S/C39H79ClN2O3S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-42(39(43)41-46(44,45)38-35-40)37-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-38H2,1-2H3,(H,41,43)
InChIKeyONWZQNFURHUWRB-UHFFFAOYSA-N
XLogP13.09
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds37
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.59
LogP ≤ 513.09
H-Bond Donors ≤ 51
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 3-(2-chloroethylsulfonyl)-1,1-dioctadecylurea?
The IUPAC name of 3-(2-chloroethylsulfonyl)-1,1-dioctadecylurea (CID 21322878) is 3-(2-chloroethylsulfonyl)-1,1-dioctadecylurea.
What is the SMILES notation for 3-(2-chloroethylsulfonyl)-1,1-dioctadecylurea?
The canonical SMILES for 3-(2-chloroethylsulfonyl)-1,1-dioctadecylurea is CCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)C(=O)NS(=O)(=O)CCCl.
What is the InChIKey of 3-(2-chloroethylsulfonyl)-1,1-dioctadecylurea?
The InChIKey is ONWZQNFURHUWRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H79ClN2O3S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-42(39(43)41-46(44,45)38-35-40)37-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-38H2,1-2H3,(H,41,43).
What are the key properties of 3-(2-chloroethylsulfonyl)-1,1-dioctadecylurea?
3-(2-chloroethylsulfonyl)-1,1-dioctadecylurea has a molecular weight of 691.59 g/mol, XLogP of 13.09, 37 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloroethylsulfonyl)-1,1-dioctadecylurea is sourced from PubChem (CID 21322878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).