2,2,2-trichloro-N-(4-methylphenyl)sulfonyl-N-octa-1,7-dien-3-ylacetamide

C17H20Cl3NO3S — CID 11683284

IUPAC2,2,2-trichloro-N-(4-methylphenyl)sulfonyl-N-octa-1,7-dien-3-ylacetamide
SMILESC=CCCCC(C=C)N(C(=O)C(Cl)(Cl)Cl)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H20Cl3NO3S/c1-4-6-7-8-14(5-2)21(16(22)17(18,19)20)25(23,24)15-11-9-13(3)10-12-15/h4-5,9-12,14H,1-2,6-8H2,3H3
InChIKeyQRYGSSKKLDWZPU-UHFFFAOYSA-N
MW424.78 g/mol
LogP4.79
Rot. Bonds8

About 2,2,2-trichloro-N-(4-methylphenyl)sulfonyl-N-octa-1,7-dien-3-ylacetamide

2,2,2-trichloro-N-(4-methylphenyl)sulfonyl-N-octa-1,7-dien-3-ylacetamide (PubChem CID 11683284) has the molecular formula C17H20Cl3NO3S and a molecular weight of 424.78 g/mol. Its IUPAC name is 2,2,2-trichloro-N-(4-methylphenyl)sulfonyl-N-octa-1,7-dien-3-ylacetamide.

Molecular Properties

Compound Name2,2,2-trichloro-N-(4-methylphenyl)sulfonyl-N-octa-1,7-dien-3-ylacetamide
PubChem CID11683284
Molecular FormulaC17H20Cl3NO3S
Molecular Weight424.78 g/mol
Exact Mass423.02
IUPAC Name2,2,2-trichloro-N-(4-methylphenyl)sulfonyl-N-octa-1,7-dien-3-ylacetamide
SMILESC=CCCCC(C=C)N(C(=O)C(Cl)(Cl)Cl)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H20Cl3NO3S/c1-4-6-7-8-14(5-2)21(16(22)17(18,19)20)25(23,24)15-11-9-13(3)10-12-15/h4-5,9-12,14H,1-2,6-8H2,3H3
InChIKeyQRYGSSKKLDWZPU-UHFFFAOYSA-N
XLogP4.79
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.78
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloro-N-(4-methylphenyl)sulfonyl-N-octa-1,7-dien-3-ylacetamide?
The IUPAC name of 2,2,2-trichloro-N-(4-methylphenyl)sulfonyl-N-octa-1,7-dien-3-ylacetamide (CID 11683284) is 2,2,2-trichloro-N-(4-methylphenyl)sulfonyl-N-octa-1,7-dien-3-ylacetamide.
What is the SMILES notation for 2,2,2-trichloro-N-(4-methylphenyl)sulfonyl-N-octa-1,7-dien-3-ylacetamide?
The canonical SMILES for 2,2,2-trichloro-N-(4-methylphenyl)sulfonyl-N-octa-1,7-dien-3-ylacetamide is C=CCCCC(C=C)N(C(=O)C(Cl)(Cl)Cl)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 2,2,2-trichloro-N-(4-methylphenyl)sulfonyl-N-octa-1,7-dien-3-ylacetamide?
The InChIKey is QRYGSSKKLDWZPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20Cl3NO3S/c1-4-6-7-8-14(5-2)21(16(22)17(18,19)20)25(23,24)15-11-9-13(3)10-12-15/h4-5,9-12,14H,1-2,6-8H2,3H3.
What are the key properties of 2,2,2-trichloro-N-(4-methylphenyl)sulfonyl-N-octa-1,7-dien-3-ylacetamide?
2,2,2-trichloro-N-(4-methylphenyl)sulfonyl-N-octa-1,7-dien-3-ylacetamide has a molecular weight of 424.78 g/mol, XLogP of 4.79, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloro-N-(4-methylphenyl)sulfonyl-N-octa-1,7-dien-3-ylacetamide is sourced from PubChem (CID 11683284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).