1-(1-chloroethylsulfonyl)-3-octadecylurea

C21H43ClN2O3S — CID 88790443

IUPAC1-(1-chloroethylsulfonyl)-3-octadecylurea
SMILESCCCCCCCCCCCCCCCCCCNC(=O)NS(=O)(=O)C(C)Cl
InChIInChI=1S/C21H43ClN2O3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-21(25)24-28(26,27)20(2)22/h20H,3-19H2,1-2H3,(H2,23,24,25)
InChIKeyFBYGQUTUBFIOBT-UHFFFAOYSA-N
MW439.11 g/mol
LogP6.46
Rot. Bonds19

About 1-(1-chloroethylsulfonyl)-3-octadecylurea

1-(1-chloroethylsulfonyl)-3-octadecylurea (PubChem CID 88790443) has the molecular formula C21H43ClN2O3S and a molecular weight of 439.11 g/mol. Its IUPAC name is 1-(1-chloroethylsulfonyl)-3-octadecylurea.

Molecular Properties

Compound Name1-(1-chloroethylsulfonyl)-3-octadecylurea
PubChem CID88790443
Molecular FormulaC21H43ClN2O3S
Molecular Weight439.11 g/mol
Exact Mass438.27
IUPAC Name1-(1-chloroethylsulfonyl)-3-octadecylurea
SMILESCCCCCCCCCCCCCCCCCCNC(=O)NS(=O)(=O)C(C)Cl
InChIInChI=1S/C21H43ClN2O3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-21(25)24-28(26,27)20(2)22/h20H,3-19H2,1-2H3,(H2,23,24,25)
InChIKeyFBYGQUTUBFIOBT-UHFFFAOYSA-N
XLogP6.46
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.11
LogP ≤ 56.46
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-(1-chloroethylsulfonyl)-3-octadecylurea?
The IUPAC name of 1-(1-chloroethylsulfonyl)-3-octadecylurea (CID 88790443) is 1-(1-chloroethylsulfonyl)-3-octadecylurea.
What is the SMILES notation for 1-(1-chloroethylsulfonyl)-3-octadecylurea?
The canonical SMILES for 1-(1-chloroethylsulfonyl)-3-octadecylurea is CCCCCCCCCCCCCCCCCCNC(=O)NS(=O)(=O)C(C)Cl.
What is the InChIKey of 1-(1-chloroethylsulfonyl)-3-octadecylurea?
The InChIKey is FBYGQUTUBFIOBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H43ClN2O3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-21(25)24-28(26,27)20(2)22/h20H,3-19H2,1-2H3,(H2,23,24,25).
What are the key properties of 1-(1-chloroethylsulfonyl)-3-octadecylurea?
1-(1-chloroethylsulfonyl)-3-octadecylurea has a molecular weight of 439.11 g/mol, XLogP of 6.46, 19 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-chloroethylsulfonyl)-3-octadecylurea is sourced from PubChem (CID 88790443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).