1-(2-chlorobutylsulfonyl)-3-octadecylurea

C23H47ClN2O3S — CID 21322877

IUPAC1-(2-chlorobutylsulfonyl)-3-octadecylurea
SMILESCCCCCCCCCCCCCCCCCCNC(=O)NS(=O)(=O)CC(Cl)CC
InChIInChI=1S/C23H47ClN2O3S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-23(27)26-30(28,29)21-22(24)4-2/h22H,3-21H2,1-2H3,(H2,25,26,27)
InChIKeyAXXDKOGODOHERU-UHFFFAOYSA-N
MW467.16 g/mol
LogP6.89
Rot. Bonds21

About 1-(2-chlorobutylsulfonyl)-3-octadecylurea

1-(2-chlorobutylsulfonyl)-3-octadecylurea (PubChem CID 21322877) has the molecular formula C23H47ClN2O3S and a molecular weight of 467.16 g/mol. Its IUPAC name is 1-(2-chlorobutylsulfonyl)-3-octadecylurea.

Molecular Properties

Compound Name1-(2-chlorobutylsulfonyl)-3-octadecylurea
PubChem CID21322877
Molecular FormulaC23H47ClN2O3S
Molecular Weight467.16 g/mol
Exact Mass466.30
IUPAC Name1-(2-chlorobutylsulfonyl)-3-octadecylurea
SMILESCCCCCCCCCCCCCCCCCCNC(=O)NS(=O)(=O)CC(Cl)CC
InChIInChI=1S/C23H47ClN2O3S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-23(27)26-30(28,29)21-22(24)4-2/h22H,3-21H2,1-2H3,(H2,25,26,27)
InChIKeyAXXDKOGODOHERU-UHFFFAOYSA-N
XLogP6.89
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.16
LogP ≤ 56.89
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-chlorobutylsulfonyl)-3-octadecylurea?
The IUPAC name of 1-(2-chlorobutylsulfonyl)-3-octadecylurea (CID 21322877) is 1-(2-chlorobutylsulfonyl)-3-octadecylurea.
What is the SMILES notation for 1-(2-chlorobutylsulfonyl)-3-octadecylurea?
The canonical SMILES for 1-(2-chlorobutylsulfonyl)-3-octadecylurea is CCCCCCCCCCCCCCCCCCNC(=O)NS(=O)(=O)CC(Cl)CC.
What is the InChIKey of 1-(2-chlorobutylsulfonyl)-3-octadecylurea?
The InChIKey is AXXDKOGODOHERU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H47ClN2O3S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-23(27)26-30(28,29)21-22(24)4-2/h22H,3-21H2,1-2H3,(H2,25,26,27).
What are the key properties of 1-(2-chlorobutylsulfonyl)-3-octadecylurea?
1-(2-chlorobutylsulfonyl)-3-octadecylurea has a molecular weight of 467.16 g/mol, XLogP of 6.89, 21 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorobutylsulfonyl)-3-octadecylurea is sourced from PubChem (CID 21322877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).