1-ethenylsulfonyl-3-octadecylurea

C21H42N2O3S — CID 21322869

IUPAC1-ethenylsulfonyl-3-octadecylurea
SMILESC=CS(=O)(=O)NC(=O)NCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C21H42N2O3S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-21(24)23-27(25,26)4-2/h4H,2-3,5-20H2,1H3,(H2,22,23,24)
InChIKeyYOJUCOJDKWBUSW-UHFFFAOYSA-N
MW402.65 g/mol
LogP6.02
Rot. Bonds19

About 1-ethenylsulfonyl-3-octadecylurea

1-ethenylsulfonyl-3-octadecylurea (PubChem CID 21322869) has the molecular formula C21H42N2O3S and a molecular weight of 402.65 g/mol. Its IUPAC name is 1-ethenylsulfonyl-3-octadecylurea.

Molecular Properties

Compound Name1-ethenylsulfonyl-3-octadecylurea
PubChem CID21322869
Molecular FormulaC21H42N2O3S
Molecular Weight402.65 g/mol
Exact Mass402.29
IUPAC Name1-ethenylsulfonyl-3-octadecylurea
SMILESC=CS(=O)(=O)NC(=O)NCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C21H42N2O3S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-21(24)23-27(25,26)4-2/h4H,2-3,5-20H2,1H3,(H2,22,23,24)
InChIKeyYOJUCOJDKWBUSW-UHFFFAOYSA-N
XLogP6.02
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.65
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethenylsulfonyl-3-octadecylurea?
The IUPAC name of 1-ethenylsulfonyl-3-octadecylurea (CID 21322869) is 1-ethenylsulfonyl-3-octadecylurea.
What is the SMILES notation for 1-ethenylsulfonyl-3-octadecylurea?
The canonical SMILES for 1-ethenylsulfonyl-3-octadecylurea is C=CS(=O)(=O)NC(=O)NCCCCCCCCCCCCCCCCCC.
What is the InChIKey of 1-ethenylsulfonyl-3-octadecylurea?
The InChIKey is YOJUCOJDKWBUSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42N2O3S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-21(24)23-27(25,26)4-2/h4H,2-3,5-20H2,1H3,(H2,22,23,24).
What are the key properties of 1-ethenylsulfonyl-3-octadecylurea?
1-ethenylsulfonyl-3-octadecylurea has a molecular weight of 402.65 g/mol, XLogP of 6.02, 19 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethenylsulfonyl-3-octadecylurea is sourced from PubChem (CID 21322869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).