4-chloro-3-methylsulfanyl-N-(3,4,5-trifluorophenyl)benzamide;2-methylpent-4-en-1-amine

C20H22ClF3N2OS — CID 145366739

IUPAC4-chloro-3-methylsulfanyl-N-(3,4,5-trifluorophenyl)benzamide;2-methylpent-4-en-1-amine
SMILESC=CCC(C)CN.CSc1cc(C(=O)Nc2cc(F)c(F)c(F)c2)ccc1Cl
InChIInChI=1S/C14H9ClF3NOS.C6H13N/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/h2-6H,1H3,(H,19,20);3,6H,1,4-5,7H2,2H3
InChIKeyNWWAJOHHQWSJQY-UHFFFAOYSA-N
MW430.92 g/mol
LogP5.89
Rot. Bonds6

About 4-chloro-3-methylsulfanyl-N-(3,4,5-trifluorophenyl)benzamide;2-methylpent-4-en-1-amine

4-chloro-3-methylsulfanyl-N-(3,4,5-trifluorophenyl)benzamide;2-methylpent-4-en-1-amine (PubChem CID 145366739) has the molecular formula C20H22ClF3N2OS and a molecular weight of 430.92 g/mol. Its IUPAC name is 4-chloro-3-methylsulfanyl-N-(3,4,5-trifluorophenyl)benzamide;2-methylpent-4-en-1-amine.

Molecular Properties

Compound Name4-chloro-3-methylsulfanyl-N-(3,4,5-trifluorophenyl)benzamide;2-methylpent-4-en-1-amine
PubChem CID145366739
Molecular FormulaC20H22ClF3N2OS
Molecular Weight430.92 g/mol
Exact Mass430.11
IUPAC Name4-chloro-3-methylsulfanyl-N-(3,4,5-trifluorophenyl)benzamide;2-methylpent-4-en-1-amine
SMILESC=CCC(C)CN.CSc1cc(C(=O)Nc2cc(F)c(F)c(F)c2)ccc1Cl
InChIInChI=1S/C14H9ClF3NOS.C6H13N/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/h2-6H,1H3,(H,19,20);3,6H,1,4-5,7H2,2H3
InChIKeyNWWAJOHHQWSJQY-UHFFFAOYSA-N
XLogP5.89
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.92
LogP ≤ 55.89
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'}

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Related Compounds

4-chloro-3-methylsulfanyl-N-(3,4,5-trifluorophenyl)benzamide;hex-5-en-1-ol;propane
CID 145366809
4-chloro-3-methylsulfanyl-N-(3,4,5-trifluorophenyl)benzamide;3-methylhexa-2,5-dienoic acid
CID 145366723
4-chloro-3-propylsulfanyl-N-(3,4,5-trifluorophenyl)benzamide
CID 130397494
3-[2-(3-amino-2-methylpropyl)-5-methylcyclopentyl]sulfanyl-4-chloro-N-(3,4,5-trifluorophenyl)benzamide
CID 167246494
4-chloro-3-(5-methylhexan-3-ylsulfanyl)-N-(3,4,5-trifluorophenyl)benzamide
CID 130424951
4-chloro-3-hexan-3-ylsulfanyl-N-(3,4,5-trifluorophenyl)benzamide
CID 167246696
4-chloro-3-(6-hydroxy-2-methyloctan-4-yl)sulfanyl-N-(3,4,5-trifluorophenyl)benzamide
CID 167246681
4-chloro-3-(1-hydroxy-2,6,7-trimethyloctan-4-yl)sulfanyl-N-(3,4,5-trifluorophenyl)benzamide
CID 167247033
4-chloro-3-[2-methyl-5-(2-methylbut-3-enyl)cyclopentyl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide
CID 167247023
3-benzylsulfanyl-4-chloro-N-(3,4,5-trifluorophenyl)benzamide
CID 145366762
4-chloro-3-[2-methyl-4-[2-methyl-3-(methylamino)propyl]cyclobutyl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide
CID 145366503
4-chloro-3-[(3R)-3-hydroxycyclopentyl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide;ethane;propane
CID 145366626

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-methylsulfanyl-N-(3,4,5-trifluorophenyl)benzamide;2-methylpent-4-en-1-amine?
The IUPAC name of 4-chloro-3-methylsulfanyl-N-(3,4,5-trifluorophenyl)benzamide;2-methylpent-4-en-1-amine (CID 145366739) is 4-chloro-3-methylsulfanyl-N-(3,4,5-trifluorophenyl)benzamide;2-methylpent-4-en-1-amine.
What is the SMILES notation for 4-chloro-3-methylsulfanyl-N-(3,4,5-trifluorophenyl)benzamide;2-methylpent-4-en-1-amine?
The canonical SMILES for 4-chloro-3-methylsulfanyl-N-(3,4,5-trifluorophenyl)benzamide;2-methylpent-4-en-1-amine is C=CCC(C)CN.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;2-methylpent-4-en-1-amine?
The InChIKey is NWWAJOHHQWSJQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClF3NOS.C6H13N/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/h2-6H,1H3,(H,19,20);3,6H,1,4-5,7H2,2H3.
What are the key properties of 4-chloro-3-methylsulfanyl-N-(3,4,5-trifluorophenyl)benzamide;2-methylpent-4-en-1-amine?
4-chloro-3-methylsulfanyl-N-(3,4,5-trifluorophenyl)benzamide;2-methylpent-4-en-1-amine has a molecular weight of 430.92 g/mol, XLogP of 5.89, 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;2-methylpent-4-en-1-amine is sourced from PubChem (CID 145366739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).