5-prop-1-en-2-yl-N-(1,1,1-trifluoropropan-2-yl)octa-2,4,6-triene-4-sulfonamide

C14H20F3NO2S — CID 123347096

IUPAC5-prop-1-en-2-yl-N-(1,1,1-trifluoropropan-2-yl)octa-2,4,6-triene-4-sulfonamide
SMILESC=C(C)C(C=CC)=C(C=CC)S(=O)(=O)NC(C)C(F)(F)F
InChIInChI=1S/C14H20F3NO2S/c1-6-8-12(10(3)4)13(9-7-2)21(19,20)18-11(5)14(15,16)17/h6-9,11,18H,3H2,1-2,4-5H3
InChIKeyWRTIHQSPJDJSTH-UHFFFAOYSA-N
MW323.38 g/mol
LogP3.84
Rot. Bonds6

About 5-prop-1-en-2-yl-N-(1,1,1-trifluoropropan-2-yl)octa-2,4,6-triene-4-sulfonamide

5-prop-1-en-2-yl-N-(1,1,1-trifluoropropan-2-yl)octa-2,4,6-triene-4-sulfonamide (PubChem CID 123347096) has the molecular formula C14H20F3NO2S and a molecular weight of 323.38 g/mol. Its IUPAC name is 5-prop-1-en-2-yl-N-(1,1,1-trifluoropropan-2-yl)octa-2,4,6-triene-4-sulfonamide.

Molecular Properties

Compound Name5-prop-1-en-2-yl-N-(1,1,1-trifluoropropan-2-yl)octa-2,4,6-triene-4-sulfonamide
PubChem CID123347096
Molecular FormulaC14H20F3NO2S
Molecular Weight323.38 g/mol
Exact Mass323.12
IUPAC Name5-prop-1-en-2-yl-N-(1,1,1-trifluoropropan-2-yl)octa-2,4,6-triene-4-sulfonamide
SMILESC=C(C)C(C=CC)=C(C=CC)S(=O)(=O)NC(C)C(F)(F)F
InChIInChI=1S/C14H20F3NO2S/c1-6-8-12(10(3)4)13(9-7-2)21(19,20)18-11(5)14(15,16)17/h6-9,11,18H,3H2,1-2,4-5H3
InChIKeyWRTIHQSPJDJSTH-UHFFFAOYSA-N
XLogP3.84
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.38
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(1,1,1-trifluoropropan-2-yl)pent-2-ene-3-sulfonamide
CID 91217457
4-methyl-N-(1,1,1-trifluoropropan-2-yl)hepta-1,3,5-triene-3-sulfonamide
CID 123537012
(2E,3Z)-3-methyl-1-methylimino-2-propylidene-N-(1,1,1-trifluoropropan-2-yl)hexa-3,5-diene-1-sulfonamide
CID 123788858
2-fluoro-5-methyl-N-propan-2-ylcyclohexa-1,3-diene-1-sulfonamide
CID 132160950
N-[(1,5-dimethylcycloocta-2,4,7-trien-1-yl)methyl]-1,1,1-trifluoromethanesulfonamide
CID 148603549
(4E)-3-fluoro-2-methyl-N-propan-2-ylhexa-1,4-diene-3-sulfonamide
CID 169660508
Tert-butyl-oxido-(1,1,7-trifluorohept-5-en-3-ylamino)sulfanium
CID 175485443
(2Z,4Z)-N-[(1R)-1-(4-fluorocyclohepta-1,3,6-trien-1-yl)ethyl]hepta-2,4,6-triene-1-sulfonamide
CID 142953292
1,1,1-trifluoro-N-[(6E,9Z)-7-methyl-8-methylideneundeca-1,3,6,9-tetraen-5-yl]methanesulfinamide
CID 143115978
N-[(3Z,5Z)-3-(fluoromethyl)octa-3,5-dienyl]ethanesulfonamide
CID 143860161
N,4-dimethyl-1-(trifluoromethyl)cyclohexa-2,4-diene-1-sulfonamide
CID 149836130
N-[(4E)-4-methylhepta-4,6-dien-3-yl]butane-1-sulfonamide
CID 21034842

Frequently Asked Questions

What is the IUPAC name of 5-prop-1-en-2-yl-N-(1,1,1-trifluoropropan-2-yl)octa-2,4,6-triene-4-sulfonamide?
The IUPAC name of 5-prop-1-en-2-yl-N-(1,1,1-trifluoropropan-2-yl)octa-2,4,6-triene-4-sulfonamide (CID 123347096) is 5-prop-1-en-2-yl-N-(1,1,1-trifluoropropan-2-yl)octa-2,4,6-triene-4-sulfonamide.
What is the SMILES notation for 5-prop-1-en-2-yl-N-(1,1,1-trifluoropropan-2-yl)octa-2,4,6-triene-4-sulfonamide?
The canonical SMILES for 5-prop-1-en-2-yl-N-(1,1,1-trifluoropropan-2-yl)octa-2,4,6-triene-4-sulfonamide is C=C(C)C(C=CC)=C(C=CC)S(=O)(=O)NC(C)C(F)(F)F.
What is the InChIKey of 5-prop-1-en-2-yl-N-(1,1,1-trifluoropropan-2-yl)octa-2,4,6-triene-4-sulfonamide?
The InChIKey is WRTIHQSPJDJSTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F3NO2S/c1-6-8-12(10(3)4)13(9-7-2)21(19,20)18-11(5)14(15,16)17/h6-9,11,18H,3H2,1-2,4-5H3.
What are the key properties of 5-prop-1-en-2-yl-N-(1,1,1-trifluoropropan-2-yl)octa-2,4,6-triene-4-sulfonamide?
5-prop-1-en-2-yl-N-(1,1,1-trifluoropropan-2-yl)octa-2,4,6-triene-4-sulfonamide has a molecular weight of 323.38 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-prop-1-en-2-yl-N-(1,1,1-trifluoropropan-2-yl)octa-2,4,6-triene-4-sulfonamide is sourced from PubChem (CID 123347096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).