N-(3-ethenyl-1,1,1-trifluoroheptan-2-yl)-4-methylbenzenesulfonamide

C16H22F3NO2S — CID 10497984

IUPACN-(3-ethenyl-1,1,1-trifluoroheptan-2-yl)-4-methylbenzenesulfonamide
SMILESC=CC(CCCC)C(NS(=O)(=O)c1ccc(C)cc1)C(F)(F)F
InChIInChI=1S/C16H22F3NO2S/c1-4-6-7-13(5-2)15(16(17,18)19)20-23(21,22)14-10-8-12(3)9-11-14/h5,8-11,13,15,20H,2,4,6-7H2,1,3H3
InChIKeyFSNLXKZURHWVMA-UHFFFAOYSA-N
MW349.42 g/mol
LogP4.20
Rot. Bonds8

About N-(3-ethenyl-1,1,1-trifluoroheptan-2-yl)-4-methylbenzenesulfonamide

N-(3-ethenyl-1,1,1-trifluoroheptan-2-yl)-4-methylbenzenesulfonamide (PubChem CID 10497984) has the molecular formula C16H22F3NO2S and a molecular weight of 349.42 g/mol. Its IUPAC name is N-(3-ethenyl-1,1,1-trifluoroheptan-2-yl)-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(3-ethenyl-1,1,1-trifluoroheptan-2-yl)-4-methylbenzenesulfonamide
PubChem CID10497984
Molecular FormulaC16H22F3NO2S
Molecular Weight349.42 g/mol
Exact Mass349.13
IUPAC NameN-(3-ethenyl-1,1,1-trifluoroheptan-2-yl)-4-methylbenzenesulfonamide
SMILESC=CC(CCCC)C(NS(=O)(=O)c1ccc(C)cc1)C(F)(F)F
InChIInChI=1S/C16H22F3NO2S/c1-4-6-7-13(5-2)15(16(17,18)19)20-23(21,22)14-10-8-12(3)9-11-14/h5,8-11,13,15,20H,2,4,6-7H2,1,3H3
InChIKeyFSNLXKZURHWVMA-UHFFFAOYSA-N
XLogP4.20
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.42
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(1S,2R)-2-ethenyl-1-phenylhexyl]-4-methylbenzenesulfonamide
CID 5461273
4-methyl-N-[(5R)-non-1-en-5-yl]benzenesulfonamide
CID 42632338
N-(1-aminohexan-2-yl)-4-methylbenzenesulfonamide;hydrochloride
CID 119992961
4-methyl-N-octan-3-ylbenzenesulfonamide
CID 11822147
N-dec-1-en-4-yl-4-methylbenzenesulfonamide
CID 11174340
N-(1-iodohexan-2-yl)-4-methylbenzenesulfonamide
CID 11245994
ethyl (2S,3R)-2-ethoxycarbothioylsulfanyl-4,4,4-trifluoro-3-[(4-methylphenyl)sulfonylamino]butanoate
CID 101395253
N-[(2S)-hex-5-en-2-yl]-4-methylbenzenesulfonamide
CID 102308151
N-(1-chlorononan-2-yl)-4-methylbenzenesulfonamide
CID 25268981
4-methyl-N-[(2R,3S)-1,1,1-trifluoro-3-phenylsulfanylbutan-2-yl]benzenesulfonamide
CID 135029593
N-[(3S,4R)-2,2-dimethyl-4-(phenylmethoxymethyl)octan-3-yl]-4-methylbenzenesulfonamide
CID 11475965
2-[(4-methylphenyl)sulfonylamino]hexyl thiocyanate
CID 86074061

Frequently Asked Questions

What is the IUPAC name of N-(3-ethenyl-1,1,1-trifluoroheptan-2-yl)-4-methylbenzenesulfonamide?
The IUPAC name of N-(3-ethenyl-1,1,1-trifluoroheptan-2-yl)-4-methylbenzenesulfonamide (CID 10497984) is N-(3-ethenyl-1,1,1-trifluoroheptan-2-yl)-4-methylbenzenesulfonamide.
What is the SMILES notation for N-(3-ethenyl-1,1,1-trifluoroheptan-2-yl)-4-methylbenzenesulfonamide?
The canonical SMILES for N-(3-ethenyl-1,1,1-trifluoroheptan-2-yl)-4-methylbenzenesulfonamide is C=CC(CCCC)C(NS(=O)(=O)c1ccc(C)cc1)C(F)(F)F.
What is the InChIKey of N-(3-ethenyl-1,1,1-trifluoroheptan-2-yl)-4-methylbenzenesulfonamide?
The InChIKey is FSNLXKZURHWVMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F3NO2S/c1-4-6-7-13(5-2)15(16(17,18)19)20-23(21,22)14-10-8-12(3)9-11-14/h5,8-11,13,15,20H,2,4,6-7H2,1,3H3.
What are the key properties of N-(3-ethenyl-1,1,1-trifluoroheptan-2-yl)-4-methylbenzenesulfonamide?
N-(3-ethenyl-1,1,1-trifluoroheptan-2-yl)-4-methylbenzenesulfonamide has a molecular weight of 349.42 g/mol, XLogP of 4.20, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethenyl-1,1,1-trifluoroheptan-2-yl)-4-methylbenzenesulfonamide is sourced from PubChem (CID 10497984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).