1-(1-chloroethylsulfonyl)-3-hexadecylurea

C19H39ClN2O3S — CID 88790277

IUPAC1-(1-chloroethylsulfonyl)-3-hexadecylurea
SMILESCCCCCCCCCCCCCCCCNC(=O)NS(=O)(=O)C(C)Cl
InChIInChI=1S/C19H39ClN2O3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-19(23)22-26(24,25)18(2)20/h18H,3-17H2,1-2H3,(H2,21,22,23)
InChIKeyAQDVNYOKGOFHHS-UHFFFAOYSA-N
MW411.05 g/mol
LogP5.68
Rot. Bonds17

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

1-(1-chloroethylsulfonyl)-3-hexadecylurea (PubChem CID 88790277) has the molecular formula C19H39ClN2O3S and a molecular weight of 411.05 g/mol. Its IUPAC name is 1-(1-chloroethylsulfonyl)-3-hexadecylurea.

Molecular Properties

Compound Name1-(1-chloroethylsulfonyl)-3-hexadecylurea
PubChem CID88790277
Molecular FormulaC19H39ClN2O3S
Molecular Weight411.05 g/mol
Exact Mass410.24
IUPAC Name1-(1-chloroethylsulfonyl)-3-hexadecylurea
SMILESCCCCCCCCCCCCCCCCNC(=O)NS(=O)(=O)C(C)Cl
InChIInChI=1S/C19H39ClN2O3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-19(23)22-26(24,25)18(2)20/h18H,3-17H2,1-2H3,(H2,21,22,23)
InChIKeyAQDVNYOKGOFHHS-UHFFFAOYSA-N
XLogP5.68
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.05
LogP ≤ 55.68
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-hexadecylurea?
The IUPAC name of 1-(1-chloroethylsulfonyl)-3-hexadecylurea (CID 88790277) is 1-(1-chloroethylsulfonyl)-3-hexadecylurea.
What is the SMILES notation for 1-(1-chloroethylsulfonyl)-3-hexadecylurea?
The canonical SMILES for 1-(1-chloroethylsulfonyl)-3-hexadecylurea is CCCCCCCCCCCCCCCCNC(=O)NS(=O)(=O)C(C)Cl.
What is the InChIKey of 1-(1-chloroethylsulfonyl)-3-hexadecylurea?
The InChIKey is AQDVNYOKGOFHHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H39ClN2O3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-19(23)22-26(24,25)18(2)20/h18H,3-17H2,1-2H3,(H2,21,22,23).
What are the key properties of 1-(1-chloroethylsulfonyl)-3-hexadecylurea?
1-(1-chloroethylsulfonyl)-3-hexadecylurea has a molecular weight of 411.05 g/mol, XLogP of 5.68, 17 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-chloroethylsulfonyl)-3-hexadecylurea is sourced from PubChem (CID 88790277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).