4-chloro-3-methylsulfanyl-N-(3,4,5-trifluorophenyl)benzamide;3-methylhexa-2,5-dienoic acid

C21H19ClF3NO3S — CID 145366723

IUPAC4-chloro-3-methylsulfanyl-N-(3,4,5-trifluorophenyl)benzamide;3-methylhexa-2,5-dienoic acid
SMILESC=CCC(C)=CC(=O)O.CSc1cc(C(=O)Nc2cc(F)c(F)c(F)c2)ccc1Cl
InChIInChI=1S/C14H9ClF3NOS.C7H10O2/c1-21-12-4-7(2-3-9(12)15)14(20)19-8-5-10(16)13(18)11(17)6-8;1-3-4-6(2)5-7(8)9/h2-6H,1H3,(H,19,20);3,5H,1,4H2,2H3,(H,8,9)
InChIKeyMBMZBMLEMURGET-UHFFFAOYSA-N
MW457.90 g/mol
LogP6.32
Rot. Bonds6

About 4-chloro-3-methylsulfanyl-N-(3,4,5-trifluorophenyl)benzamide;3-methylhexa-2,5-dienoic acid

4-chloro-3-methylsulfanyl-N-(3,4,5-trifluorophenyl)benzamide;3-methylhexa-2,5-dienoic acid (PubChem CID 145366723) has the molecular formula C21H19ClF3NO3S and a molecular weight of 457.90 g/mol. Its IUPAC name is 4-chloro-3-methylsulfanyl-N-(3,4,5-trifluorophenyl)benzamide;3-methylhexa-2,5-dienoic acid.

Molecular Properties

Compound Name4-chloro-3-methylsulfanyl-N-(3,4,5-trifluorophenyl)benzamide;3-methylhexa-2,5-dienoic acid
PubChem CID145366723
Molecular FormulaC21H19ClF3NO3S
Molecular Weight457.90 g/mol
Exact Mass457.07
IUPAC Name4-chloro-3-methylsulfanyl-N-(3,4,5-trifluorophenyl)benzamide;3-methylhexa-2,5-dienoic acid
SMILESC=CCC(C)=CC(=O)O.CSc1cc(C(=O)Nc2cc(F)c(F)c(F)c2)ccc1Cl
InChIInChI=1S/C14H9ClF3NOS.C7H10O2/c1-21-12-4-7(2-3-9(12)15)14(20)19-8-5-10(16)13(18)11(17)6-8;1-3-4-6(2)5-7(8)9/h2-6H,1H3,(H,19,20);3,5H,1,4H2,2H3,(H,8,9)
InChIKeyMBMZBMLEMURGET-UHFFFAOYSA-N
XLogP6.32
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.90
LogP ≤ 56.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-chloro-3-methylsulfanyl-N-(3,4,5-trifluorophenyl)benzamide;2-methylpent-4-en-1-amine
CID 145366739
4-chloro-3-methylsulfanyl-N-(3,4,5-trifluorophenyl)benzamide;hex-5-en-1-ol;propane
CID 145366809
4-chloro-3-propylsulfanyl-N-(3,4,5-trifluorophenyl)benzamide
CID 130397494
3-benzylsulfanyl-4-chloro-N-(3,4,5-trifluorophenyl)benzamide
CID 145366762
4-chloro-3-hexan-3-ylsulfanyl-N-(3,4,5-trifluorophenyl)benzamide
CID 167246696
4-chloro-3-(5-methylhexan-3-ylsulfanyl)-N-(3,4,5-trifluorophenyl)benzamide
CID 130424951
4-chloro-3-[2-methyl-5-(2-methylbut-3-enyl)cyclopentyl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide
CID 167247023
4-chloro-3-(6-hydroxy-2-methyloctan-4-yl)sulfanyl-N-(3,4,5-trifluorophenyl)benzamide
CID 167246681
4-chloro-3-[(3S,5R)-3,5-dihydroxycyclohexyl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide
CID 130397361
4-chloro-3-[(3R)-3-hydroxycyclopentyl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide;ethane;propane
CID 145366626
4-chloro-N-(3,4-difluorophenyl)-3-(methylaminomethylsulfanyl)benzamide
CID 167246710
4-chloro-3-[2-(2-hydroxypropyl)-5-methylcyclopentyl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide
CID 130425274

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-methylsulfanyl-N-(3,4,5-trifluorophenyl)benzamide;3-methylhexa-2,5-dienoic acid?
The IUPAC name of 4-chloro-3-methylsulfanyl-N-(3,4,5-trifluorophenyl)benzamide;3-methylhexa-2,5-dienoic acid (CID 145366723) is 4-chloro-3-methylsulfanyl-N-(3,4,5-trifluorophenyl)benzamide;3-methylhexa-2,5-dienoic acid.
What is the SMILES notation for 4-chloro-3-methylsulfanyl-N-(3,4,5-trifluorophenyl)benzamide;3-methylhexa-2,5-dienoic acid?
The canonical SMILES for 4-chloro-3-methylsulfanyl-N-(3,4,5-trifluorophenyl)benzamide;3-methylhexa-2,5-dienoic acid is C=CCC(C)=CC(=O)O.CSc1cc(C(=O)Nc2cc(F)c(F)c(F)c2)ccc1Cl.
What is the InChIKey of 4-chloro-3-methylsulfanyl-N-(3,4,5-trifluorophenyl)benzamide;3-methylhexa-2,5-dienoic acid?
The InChIKey is MBMZBMLEMURGET-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClF3NOS.C7H10O2/c1-21-12-4-7(2-3-9(12)15)14(20)19-8-5-10(16)13(18)11(17)6-8;1-3-4-6(2)5-7(8)9/h2-6H,1H3,(H,19,20);3,5H,1,4H2,2H3,(H,8,9).
What are the key properties of 4-chloro-3-methylsulfanyl-N-(3,4,5-trifluorophenyl)benzamide;3-methylhexa-2,5-dienoic acid?
4-chloro-3-methylsulfanyl-N-(3,4,5-trifluorophenyl)benzamide;3-methylhexa-2,5-dienoic acid has a molecular weight of 457.90 g/mol, XLogP of 6.32, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-methylsulfanyl-N-(3,4,5-trifluorophenyl)benzamide;3-methylhexa-2,5-dienoic acid is sourced from PubChem (CID 145366723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).