2,2,2-trichloro-N-(4-methylphenyl)sulfonyl-N-oct-7-enylacetamide

C17H22Cl3NO3S — CID 10741129

IUPAC2,2,2-trichloro-N-(4-methylphenyl)sulfonyl-N-oct-7-enylacetamide
SMILESC=CCCCCCCN(C(=O)C(Cl)(Cl)Cl)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H22Cl3NO3S/c1-3-4-5-6-7-8-13-21(16(22)17(18,19)20)25(23,24)15-11-9-14(2)10-12-15/h3,9-12H,1,4-8,13H2,2H3
InChIKeyDSUVYXSVHKKAHX-UHFFFAOYSA-N
MW426.79 g/mol
LogP5.02
Rot. Bonds9

About 2,2,2-trichloro-N-(4-methylphenyl)sulfonyl-N-oct-7-enylacetamide

2,2,2-trichloro-N-(4-methylphenyl)sulfonyl-N-oct-7-enylacetamide (PubChem CID 10741129) has the molecular formula C17H22Cl3NO3S and a molecular weight of 426.79 g/mol. Its IUPAC name is 2,2,2-trichloro-N-(4-methylphenyl)sulfonyl-N-oct-7-enylacetamide.

Molecular Properties

Compound Name2,2,2-trichloro-N-(4-methylphenyl)sulfonyl-N-oct-7-enylacetamide
PubChem CID10741129
Molecular FormulaC17H22Cl3NO3S
Molecular Weight426.79 g/mol
Exact Mass425.04
IUPAC Name2,2,2-trichloro-N-(4-methylphenyl)sulfonyl-N-oct-7-enylacetamide
SMILESC=CCCCCCCN(C(=O)C(Cl)(Cl)Cl)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H22Cl3NO3S/c1-3-4-5-6-7-8-13-21(16(22)17(18,19)20)25(23,24)15-11-9-14(2)10-12-15/h3,9-12H,1,4-8,13H2,2H3
InChIKeyDSUVYXSVHKKAHX-UHFFFAOYSA-N
XLogP5.02
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.79
LogP ≤ 55.02
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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Related Compounds

N-(2-fluoroprop-2-enyl)-4-methyl-N-undec-10-enylbenzenesulfonamide
CID 16723589
2,2,2-trichloro-N-(4-methylphenyl)sulfonyl-N-octa-1,7-dien-3-ylacetamide
CID 11683284
N-but-2-ynyl-N-hex-5-enyl-4-methylbenzenesulfonamide
CID 101013408
2-[but-3-enyl-(4-methylphenyl)sulfonylamino]acetyl chloride
CID 102026014
N-[(1E,3E)-1,4-diiodo-4-[(4-methylphenyl)sulfonyl-prop-2-enylamino]buta-1,3-dienyl]-4-methyl-N-prop-2-enylbenzenesulfonamide
CID 102357733
2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]acetyl chloride
CID 102026013
ethyl 2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]acetate
CID 11587455
1-butyl-1-(4-methylphenyl)sulfonylurea
CID 54549158
4-methyl-N-(3-oxobutyl)-N-prop-2-enylbenzenesulfonamide
CID 102089023
1-(4-methylphenyl)sulfonylhex-5-en-2-one
CID 71446085
N,N-bis(7-bromoheptyl)-4-methylbenzenesulfonamide
CID 10673655
N-but-3-enyl-4-methyl-N-oct-1-ynylbenzenesulfonamide
CID 102434474

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloro-N-(4-methylphenyl)sulfonyl-N-oct-7-enylacetamide?
The IUPAC name of 2,2,2-trichloro-N-(4-methylphenyl)sulfonyl-N-oct-7-enylacetamide (CID 10741129) is 2,2,2-trichloro-N-(4-methylphenyl)sulfonyl-N-oct-7-enylacetamide.
What is the SMILES notation for 2,2,2-trichloro-N-(4-methylphenyl)sulfonyl-N-oct-7-enylacetamide?
The canonical SMILES for 2,2,2-trichloro-N-(4-methylphenyl)sulfonyl-N-oct-7-enylacetamide is C=CCCCCCCN(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-oct-7-enylacetamide?
The InChIKey is DSUVYXSVHKKAHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22Cl3NO3S/c1-3-4-5-6-7-8-13-21(16(22)17(18,19)20)25(23,24)15-11-9-14(2)10-12-15/h3,9-12H,1,4-8,13H2,2H3.
What are the key properties of 2,2,2-trichloro-N-(4-methylphenyl)sulfonyl-N-oct-7-enylacetamide?
2,2,2-trichloro-N-(4-methylphenyl)sulfonyl-N-oct-7-enylacetamide has a molecular weight of 426.79 g/mol, XLogP of 5.02, 9 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-oct-7-enylacetamide is sourced from PubChem (CID 10741129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).