4-chloro-3-propylsulfanyl-N-(3,4,5-trifluorophenyl)benzamide

C16H13ClF3NOS — CID 130397494

IUPAC4-chloro-3-propylsulfanyl-N-(3,4,5-trifluorophenyl)benzamide
SMILESCCCSc1cc(C(=O)Nc2cc(F)c(F)c(F)c2)ccc1Cl
InChIInChI=1S/C16H13ClF3NOS/c1-2-5-23-14-6-9(3-4-11(14)17)16(22)21-10-7-12(18)15(20)13(19)8-10/h3-4,6-8H,2,5H2,1H3,(H,21,22)
InChIKeyWGWSSRKPMZJUIZ-UHFFFAOYSA-N
MW359.80 g/mol
LogP5.51
Rot. Bonds5

About 4-chloro-3-propylsulfanyl-N-(3,4,5-trifluorophenyl)benzamide

4-chloro-3-propylsulfanyl-N-(3,4,5-trifluorophenyl)benzamide (PubChem CID 130397494) has the molecular formula C16H13ClF3NOS and a molecular weight of 359.80 g/mol. Its IUPAC name is 4-chloro-3-propylsulfanyl-N-(3,4,5-trifluorophenyl)benzamide.

Molecular Properties

Compound Name4-chloro-3-propylsulfanyl-N-(3,4,5-trifluorophenyl)benzamide
PubChem CID130397494
Molecular FormulaC16H13ClF3NOS
Molecular Weight359.80 g/mol
Exact Mass359.04
IUPAC Name4-chloro-3-propylsulfanyl-N-(3,4,5-trifluorophenyl)benzamide
SMILESCCCSc1cc(C(=O)Nc2cc(F)c(F)c(F)c2)ccc1Cl
InChIInChI=1S/C16H13ClF3NOS/c1-2-5-23-14-6-9(3-4-11(14)17)16(22)21-10-7-12(18)15(20)13(19)8-10/h3-4,6-8H,2,5H2,1H3,(H,21,22)
InChIKeyWGWSSRKPMZJUIZ-UHFFFAOYSA-N
XLogP5.51
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.80
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-3-hexan-3-ylsulfanyl-N-(3,4,5-trifluorophenyl)benzamide
CID 167246696
3-benzylsulfanyl-4-chloro-N-(3,4,5-trifluorophenyl)benzamide
CID 145366762
4-chloro-3-(5-methylhexan-3-ylsulfanyl)-N-(3,4,5-trifluorophenyl)benzamide
CID 130424951
4-chloro-N-(3,4-difluorophenyl)-3-(methylaminomethylsulfanyl)benzamide
CID 167246710
4-chloro-3-(6-hydroxy-2-methyloctan-4-yl)sulfanyl-N-(3,4,5-trifluorophenyl)benzamide
CID 167246681
4-chloro-3-methylsulfanyl-N-(3,4,5-trifluorophenyl)benzamide;hex-5-en-1-ol;propane
CID 145366809
4-chloro-3-(pyridin-3-ylmethylsulfanyl)-N-(3,4,5-trifluorophenyl)benzamide
CID 130397502
4-chloro-3-methylsulfanyl-N-(3,4,5-trifluorophenyl)benzamide;2-methylpent-4-en-1-amine
CID 145366739
4-chloro-3-[(3R)-3-hydroxycyclopentyl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide;ethane;propane
CID 145366626
4-chloro-3-methylsulfanyl-N-(3,4,5-trifluorophenyl)benzamide;3-methylhexa-2,5-dienoic acid
CID 145366723
4-fluoro-3-(4-hydroxybutylsulfanyl)-N-(3,4,5-trifluorophenyl)benzamide
CID 121364144
4-chloro-3-[(3S,5R)-3,5-dihydroxycyclohexyl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide
CID 130397361

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-propylsulfanyl-N-(3,4,5-trifluorophenyl)benzamide?
The IUPAC name of 4-chloro-3-propylsulfanyl-N-(3,4,5-trifluorophenyl)benzamide (CID 130397494) is 4-chloro-3-propylsulfanyl-N-(3,4,5-trifluorophenyl)benzamide.
What is the SMILES notation for 4-chloro-3-propylsulfanyl-N-(3,4,5-trifluorophenyl)benzamide?
The canonical SMILES for 4-chloro-3-propylsulfanyl-N-(3,4,5-trifluorophenyl)benzamide is CCCSc1cc(C(=O)Nc2cc(F)c(F)c(F)c2)ccc1Cl.
What is the InChIKey of 4-chloro-3-propylsulfanyl-N-(3,4,5-trifluorophenyl)benzamide?
The InChIKey is WGWSSRKPMZJUIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClF3NOS/c1-2-5-23-14-6-9(3-4-11(14)17)16(22)21-10-7-12(18)15(20)13(19)8-10/h3-4,6-8H,2,5H2,1H3,(H,21,22).
What are the key properties of 4-chloro-3-propylsulfanyl-N-(3,4,5-trifluorophenyl)benzamide?
4-chloro-3-propylsulfanyl-N-(3,4,5-trifluorophenyl)benzamide has a molecular weight of 359.80 g/mol, XLogP of 5.51, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-propylsulfanyl-N-(3,4,5-trifluorophenyl)benzamide is sourced from PubChem (CID 130397494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).