(2Z)-N-(4-methylphenyl)sulfonyl-2-(2,2,2-trifluoroethylidene)pentanamide

C14H16F3NO3S — CID 102369559

IUPAC(2Z)-N-(4-methylphenyl)sulfonyl-2-(2,2,2-trifluoroethylidene)pentanamide
SMILESCCC/C(=C/C(F)(F)F)C(=O)NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C14H16F3NO3S/c1-3-4-11(9-14(15,16)17)13(19)18-22(20,21)12-7-5-10(2)6-8-12/h5-9H,3-4H2,1-2H3,(H,18,19)/b11-9-
InChIKeyKXWIWTHGKUXBRV-LUAWRHEFSA-N
MW335.35 g/mol
LogP3.09
Rot. Bonds5

About (2Z)-N-(4-methylphenyl)sulfonyl-2-(2,2,2-trifluoroethylidene)pentanamide

(2Z)-N-(4-methylphenyl)sulfonyl-2-(2,2,2-trifluoroethylidene)pentanamide (PubChem CID 102369559) has the molecular formula C14H16F3NO3S and a molecular weight of 335.35 g/mol. Its IUPAC name is (2Z)-N-(4-methylphenyl)sulfonyl-2-(2,2,2-trifluoroethylidene)pentanamide.

Molecular Properties

Compound Name(2Z)-N-(4-methylphenyl)sulfonyl-2-(2,2,2-trifluoroethylidene)pentanamide
PubChem CID102369559
Molecular FormulaC14H16F3NO3S
Molecular Weight335.35 g/mol
Exact Mass335.08
IUPAC Name(2Z)-N-(4-methylphenyl)sulfonyl-2-(2,2,2-trifluoroethylidene)pentanamide
SMILESCCC/C(=C/C(F)(F)F)C(=O)NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C14H16F3NO3S/c1-3-4-11(9-14(15,16)17)13(19)18-22(20,21)12-7-5-10(2)6-8-12/h5-9H,3-4H2,1-2H3,(H,18,19)/b11-9-
InChIKeyKXWIWTHGKUXBRV-LUAWRHEFSA-N
XLogP3.09
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.35
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-(4-methylphenyl)sulfonyloctanamide
CID 13094109
zinc 1-butyl-3-(4-methylphenyl)sulfonylurea
CID 54606239
1-(4-methylphenyl)sulfonyl-3-tetradecylurea
CID 21459633
1-(4-methylphenyl)sulfonyl-3-[1-[(4-methylphenyl)sulfonylcarbamoylamino]-2-oxohexadecyl]urea
CID 23176150
2-methylidene-N-(4-methylphenyl)sulfonylbutanediamide
CID 54560302
(E)-4,4,4-trifluoro-3-hydroxy-2-methanimidoyl-N-(4-methylphenyl)sulfonylbut-2-enamide
CID 177477922
ethyl 2-[(4-methylphenyl)sulfonylcarbamoylamino]acetate
CID 95561819
triethyl-[(4-methylphenyl)sulfonylcarbamoyl]phosphanium
CID 134977826
1-(4-butylphenyl)-3-(4-methylphenyl)sulfonylurea
CID 3515825
(4-methylphenyl)sulfonylurea;urea
CID 160676948
N-(benzenesulfonyl)-N'-(4-methylphenyl)sulfonylpropanediamide
CID 135051885
1-N',4-N'-bis-(4-methylphenyl)sulfonylbutanedihydrazide
CID 5153632

Frequently Asked Questions

What is the IUPAC name of (2Z)-N-(4-methylphenyl)sulfonyl-2-(2,2,2-trifluoroethylidene)pentanamide?
The IUPAC name of (2Z)-N-(4-methylphenyl)sulfonyl-2-(2,2,2-trifluoroethylidene)pentanamide (CID 102369559) is (2Z)-N-(4-methylphenyl)sulfonyl-2-(2,2,2-trifluoroethylidene)pentanamide.
What is the SMILES notation for (2Z)-N-(4-methylphenyl)sulfonyl-2-(2,2,2-trifluoroethylidene)pentanamide?
The canonical SMILES for (2Z)-N-(4-methylphenyl)sulfonyl-2-(2,2,2-trifluoroethylidene)pentanamide is CCC/C(=C/C(F)(F)F)C(=O)NS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (2Z)-N-(4-methylphenyl)sulfonyl-2-(2,2,2-trifluoroethylidene)pentanamide?
The InChIKey is KXWIWTHGKUXBRV-LUAWRHEFSA-N. The full InChI is InChI=1S/C14H16F3NO3S/c1-3-4-11(9-14(15,16)17)13(19)18-22(20,21)12-7-5-10(2)6-8-12/h5-9H,3-4H2,1-2H3,(H,18,19)/b11-9-.
What are the key properties of (2Z)-N-(4-methylphenyl)sulfonyl-2-(2,2,2-trifluoroethylidene)pentanamide?
(2Z)-N-(4-methylphenyl)sulfonyl-2-(2,2,2-trifluoroethylidene)pentanamide has a molecular weight of 335.35 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-N-(4-methylphenyl)sulfonyl-2-(2,2,2-trifluoroethylidene)pentanamide is sourced from PubChem (CID 102369559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).