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

C20H13ClF3NOS — CID 145366762

IUPAC3-benzylsulfanyl-4-chloro-N-(3,4,5-trifluorophenyl)benzamide
SMILESO=C(Nc1cc(F)c(F)c(F)c1)c1ccc(Cl)c(SCc2ccccc2)c1
InChIInChI=1S/C20H13ClF3NOS/c21-15-7-6-13(8-18(15)27-11-12-4-2-1-3-5-12)20(26)25-14-9-16(22)19(24)17(23)10-14/h1-10H,11H2,(H,25,26)
InChIKeyPQINAWCKGSDKFN-UHFFFAOYSA-N
MW407.84 g/mol
LogP6.30
Rot. Bonds5

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

3-benzylsulfanyl-4-chloro-N-(3,4,5-trifluorophenyl)benzamide (PubChem CID 145366762) has the molecular formula C20H13ClF3NOS and a molecular weight of 407.84 g/mol. Its IUPAC name is 3-benzylsulfanyl-4-chloro-N-(3,4,5-trifluorophenyl)benzamide.

Molecular Properties

Compound Name3-benzylsulfanyl-4-chloro-N-(3,4,5-trifluorophenyl)benzamide
PubChem CID145366762
Molecular FormulaC20H13ClF3NOS
Molecular Weight407.84 g/mol
Exact Mass407.04
IUPAC Name3-benzylsulfanyl-4-chloro-N-(3,4,5-trifluorophenyl)benzamide
SMILESO=C(Nc1cc(F)c(F)c(F)c1)c1ccc(Cl)c(SCc2ccccc2)c1
InChIInChI=1S/C20H13ClF3NOS/c21-15-7-6-13(8-18(15)27-11-12-4-2-1-3-5-12)20(26)25-14-9-16(22)19(24)17(23)10-14/h1-10H,11H2,(H,25,26)
InChIKeyPQINAWCKGSDKFN-UHFFFAOYSA-N
XLogP6.30
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.84
LogP ≤ 56.30
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-(pyridin-3-ylmethylsulfanyl)-N-(3,4,5-trifluorophenyl)benzamide
CID 130397502
4-chloro-3-propylsulfanyl-N-(3,4,5-trifluorophenyl)benzamide
CID 130397494
4-chloro-3-hexan-3-ylsulfanyl-N-(3,4,5-trifluorophenyl)benzamide
CID 167246696
4-chloro-N-(3,4-difluorophenyl)-3-(methylaminomethylsulfanyl)benzamide
CID 167246710
4-chloro-3-(5-methylhexan-3-ylsulfanyl)-N-(3,4,5-trifluorophenyl)benzamide
CID 130424951
4-chloro-3-[(3S,5R)-3,5-dihydroxycyclohexyl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide
CID 130397361
4-chloro-3-[(8-hydroxy-3-bicyclo[3.2.1]octanyl)sulfanyl]-N-(3,4,5-trifluorophenyl)benzamide
CID 130401598
4-chloro-3-methylsulfanyl-N-(3,4,5-trifluorophenyl)benzamide;3-methylhexa-2,5-dienoic acid
CID 145366723
4-chloro-3-(6-hydroxy-2-methyloctan-4-yl)sulfanyl-N-(3,4,5-trifluorophenyl)benzamide
CID 167246681
4-chloro-3-[2-(3-hydroxypropyl)-4-methyl-5-(methylamino)pentyl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide
CID 145366699
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;2-methylpent-4-en-1-amine
CID 145366739

Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-4-chloro-N-(3,4,5-trifluorophenyl)benzamide?
The IUPAC name of 3-benzylsulfanyl-4-chloro-N-(3,4,5-trifluorophenyl)benzamide (CID 145366762) is 3-benzylsulfanyl-4-chloro-N-(3,4,5-trifluorophenyl)benzamide.
What is the SMILES notation for 3-benzylsulfanyl-4-chloro-N-(3,4,5-trifluorophenyl)benzamide?
The canonical SMILES for 3-benzylsulfanyl-4-chloro-N-(3,4,5-trifluorophenyl)benzamide is O=C(Nc1cc(F)c(F)c(F)c1)c1ccc(Cl)c(SCc2ccccc2)c1.
What is the InChIKey of 3-benzylsulfanyl-4-chloro-N-(3,4,5-trifluorophenyl)benzamide?
The InChIKey is PQINAWCKGSDKFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClF3NOS/c21-15-7-6-13(8-18(15)27-11-12-4-2-1-3-5-12)20(26)25-14-9-16(22)19(24)17(23)10-14/h1-10H,11H2,(H,25,26).
What are the key properties of 3-benzylsulfanyl-4-chloro-N-(3,4,5-trifluorophenyl)benzamide?
3-benzylsulfanyl-4-chloro-N-(3,4,5-trifluorophenyl)benzamide has a molecular weight of 407.84 g/mol, XLogP of 6.30, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanyl-4-chloro-N-(3,4,5-trifluorophenyl)benzamide is sourced from PubChem (CID 145366762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).