3-(2-chloroethylsulfonyl)-1-methyl-1-octadecylurea

C22H45ClN2O3S — CID 21322880

IUPAC3-(2-chloroethylsulfonyl)-1-methyl-1-octadecylurea
SMILESCCCCCCCCCCCCCCCCCCN(C)C(=O)NS(=O)(=O)CCCl
InChIInChI=1S/C22H45ClN2O3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-25(2)22(26)24-29(27,28)21-19-23/h3-21H2,1-2H3,(H,24,26)
InChIKeyLGBRVWZXJMJYSJ-UHFFFAOYSA-N
MW453.13 g/mol
LogP6.46
Rot. Bonds20

About 3-(2-chloroethylsulfonyl)-1-methyl-1-octadecylurea

3-(2-chloroethylsulfonyl)-1-methyl-1-octadecylurea (PubChem CID 21322880) has the molecular formula C22H45ClN2O3S and a molecular weight of 453.13 g/mol. Its IUPAC name is 3-(2-chloroethylsulfonyl)-1-methyl-1-octadecylurea.

Molecular Properties

Compound Name3-(2-chloroethylsulfonyl)-1-methyl-1-octadecylurea
PubChem CID21322880
Molecular FormulaC22H45ClN2O3S
Molecular Weight453.13 g/mol
Exact Mass452.28
IUPAC Name3-(2-chloroethylsulfonyl)-1-methyl-1-octadecylurea
SMILESCCCCCCCCCCCCCCCCCCN(C)C(=O)NS(=O)(=O)CCCl
InChIInChI=1S/C22H45ClN2O3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-25(2)22(26)24-29(27,28)21-19-23/h3-21H2,1-2H3,(H,24,26)
InChIKeyLGBRVWZXJMJYSJ-UHFFFAOYSA-N
XLogP6.46
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.13
LogP ≤ 56.46
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-methyl-1-octadecylurea?
The IUPAC name of 3-(2-chloroethylsulfonyl)-1-methyl-1-octadecylurea (CID 21322880) is 3-(2-chloroethylsulfonyl)-1-methyl-1-octadecylurea.
What is the SMILES notation for 3-(2-chloroethylsulfonyl)-1-methyl-1-octadecylurea?
The canonical SMILES for 3-(2-chloroethylsulfonyl)-1-methyl-1-octadecylurea is CCCCCCCCCCCCCCCCCCN(C)C(=O)NS(=O)(=O)CCCl.
What is the InChIKey of 3-(2-chloroethylsulfonyl)-1-methyl-1-octadecylurea?
The InChIKey is LGBRVWZXJMJYSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H45ClN2O3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-25(2)22(26)24-29(27,28)21-19-23/h3-21H2,1-2H3,(H,24,26).
What are the key properties of 3-(2-chloroethylsulfonyl)-1-methyl-1-octadecylurea?
3-(2-chloroethylsulfonyl)-1-methyl-1-octadecylurea has a molecular weight of 453.13 g/mol, XLogP of 6.46, 20 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloroethylsulfonyl)-1-methyl-1-octadecylurea is sourced from PubChem (CID 21322880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).