4-methyl-N-(1,1,1-trifluoropropan-2-yl)hepta-1,3,5-triene-3-sulfonamide

C11H16F3NO2S — CID 123537012

IUPAC4-methyl-N-(1,1,1-trifluoropropan-2-yl)hepta-1,3,5-triene-3-sulfonamide
SMILESC=CC(=C(C)C=CC)S(=O)(=O)NC(C)C(F)(F)F
InChIInChI=1S/C11H16F3NO2S/c1-5-7-8(3)10(6-2)18(16,17)15-9(4)11(12,13)14/h5-7,9,15H,2H2,1,3-4H3
InChIKeyNBJUATBEUDMDKV-UHFFFAOYSA-N
MW283.32 g/mol
LogP2.89
Rot. Bonds5

About 4-methyl-N-(1,1,1-trifluoropropan-2-yl)hepta-1,3,5-triene-3-sulfonamide

4-methyl-N-(1,1,1-trifluoropropan-2-yl)hepta-1,3,5-triene-3-sulfonamide (PubChem CID 123537012) has the molecular formula C11H16F3NO2S and a molecular weight of 283.32 g/mol. Its IUPAC name is 4-methyl-N-(1,1,1-trifluoropropan-2-yl)hepta-1,3,5-triene-3-sulfonamide.

Molecular Properties

Compound Name4-methyl-N-(1,1,1-trifluoropropan-2-yl)hepta-1,3,5-triene-3-sulfonamide
PubChem CID123537012
Molecular FormulaC11H16F3NO2S
Molecular Weight283.32 g/mol
Exact Mass283.09
IUPAC Name4-methyl-N-(1,1,1-trifluoropropan-2-yl)hepta-1,3,5-triene-3-sulfonamide
SMILESC=CC(=C(C)C=CC)S(=O)(=O)NC(C)C(F)(F)F
InChIInChI=1S/C11H16F3NO2S/c1-5-7-8(3)10(6-2)18(16,17)15-9(4)11(12,13)14/h5-7,9,15H,2H2,1,3-4H3
InChIKeyNBJUATBEUDMDKV-UHFFFAOYSA-N
XLogP2.89
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.32
LogP ≤ 52.89
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
N-(1,1,1-trifluoropropan-2-yl)penta-1,3-diene-3-sulfonamide
CID 91254200
5-prop-1-en-2-yl-N-(1,1,1-trifluoropropan-2-yl)octa-2,4,6-triene-4-sulfonamide
CID 123347096
(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
4,4,4-trifluoro-N-[(E)-pent-3-enyl]butane-1-sulfonamide
CID 115967652
(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
CID 89304611
CID 89304611

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-(1,1,1-trifluoropropan-2-yl)hepta-1,3,5-triene-3-sulfonamide?
The IUPAC name of 4-methyl-N-(1,1,1-trifluoropropan-2-yl)hepta-1,3,5-triene-3-sulfonamide (CID 123537012) is 4-methyl-N-(1,1,1-trifluoropropan-2-yl)hepta-1,3,5-triene-3-sulfonamide.
What is the SMILES notation for 4-methyl-N-(1,1,1-trifluoropropan-2-yl)hepta-1,3,5-triene-3-sulfonamide?
The canonical SMILES for 4-methyl-N-(1,1,1-trifluoropropan-2-yl)hepta-1,3,5-triene-3-sulfonamide is C=CC(=C(C)C=CC)S(=O)(=O)NC(C)C(F)(F)F.
What is the InChIKey of 4-methyl-N-(1,1,1-trifluoropropan-2-yl)hepta-1,3,5-triene-3-sulfonamide?
The InChIKey is NBJUATBEUDMDKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3NO2S/c1-5-7-8(3)10(6-2)18(16,17)15-9(4)11(12,13)14/h5-7,9,15H,2H2,1,3-4H3.
What are the key properties of 4-methyl-N-(1,1,1-trifluoropropan-2-yl)hepta-1,3,5-triene-3-sulfonamide?
4-methyl-N-(1,1,1-trifluoropropan-2-yl)hepta-1,3,5-triene-3-sulfonamide has a molecular weight of 283.32 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-(1,1,1-trifluoropropan-2-yl)hepta-1,3,5-triene-3-sulfonamide is sourced from PubChem (CID 123537012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).