4-chloro-3-(pyridin-4-ylmethylsulfinyl)-N-(3,4,5-trifluorophenyl)benzamide

C19H12ClF3N2O2S — CID 130397510

IUPAC4-chloro-3-(pyridin-4-ylmethylsulfinyl)-N-(3,4,5-trifluorophenyl)benzamide
SMILESO=C(Nc1cc(F)c(F)c(F)c1)c1ccc(Cl)c(S(=O)Cc2ccncc2)c1
InChIInChI=1S/C19H12ClF3N2O2S/c20-14-2-1-12(7-17(14)28(27)10-11-3-5-24-6-4-11)19(26)25-13-8-15(21)18(23)16(22)9-13/h1-9H,10H2,(H,25,26)
InChIKeyYBKWVOAEZRDDTA-UHFFFAOYSA-N
MW424.83 g/mol
LogP4.71
Rot. Bonds5

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

4-chloro-3-(pyridin-4-ylmethylsulfinyl)-N-(3,4,5-trifluorophenyl)benzamide (PubChem CID 130397510) has the molecular formula C19H12ClF3N2O2S and a molecular weight of 424.83 g/mol. Its IUPAC name is 4-chloro-3-(pyridin-4-ylmethylsulfinyl)-N-(3,4,5-trifluorophenyl)benzamide.

Molecular Properties

Compound Name4-chloro-3-(pyridin-4-ylmethylsulfinyl)-N-(3,4,5-trifluorophenyl)benzamide
PubChem CID130397510
Molecular FormulaC19H12ClF3N2O2S
Molecular Weight424.83 g/mol
Exact Mass424.03
IUPAC Name4-chloro-3-(pyridin-4-ylmethylsulfinyl)-N-(3,4,5-trifluorophenyl)benzamide
SMILESO=C(Nc1cc(F)c(F)c(F)c1)c1ccc(Cl)c(S(=O)Cc2ccncc2)c1
InChIInChI=1S/C19H12ClF3N2O2S/c20-14-2-1-12(7-17(14)28(27)10-11-3-5-24-6-4-11)19(26)25-13-8-15(21)18(23)16(22)9-13/h1-9H,10H2,(H,25,26)
InChIKeyYBKWVOAEZRDDTA-UHFFFAOYSA-N
XLogP4.71
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.83
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(4-chloro-3-fluorophenyl)pyridine-4-carboxamide
CID 47228006
4-chloro-3-(pyridin-3-ylmethylsulfanyl)-N-(3,4,5-trifluorophenyl)benzamide
CID 130397502
4-chloro-3-nitro-N-[4-(pyridin-4-ylmethyl)phenyl]benzamide
CID 1366188
4-chloro-3-(1-hydroxy-2-methylpropan-2-yl)sulfonyl-N-(3,4,5-trifluorophenyl)benzamide
CID 130397394
3-benzylsulfanyl-4-chloro-N-(3,4,5-trifluorophenyl)benzamide
CID 145366762
N-(3,4-dichlorophenyl)-3-fluoro-4-nitrobenzamide
CID 62680379
4-chloro-3-propylsulfanyl-N-(3,4,5-trifluorophenyl)benzamide
CID 130397494
3,4-dihydroxy-N-(3,4,5-trifluorophenyl)benzamide
CID 103957233
N-(3,5-dichloro-4-hydroxyphenyl)-3,4,5-trifluorobenzamide
CID 82881371
4-chloro-N-[3-(chloromethyl)phenyl]-3-fluorobenzamide
CID 114025222
3-[(3,4,5-trifluorophenyl)carbamoyl]benzenesulfinate
CID 123569358
4-chloro-3-[[3-hydroxy-5-(sulfanylamino)pentyl]amino]-N-(3,4,5-trifluorophenyl)benzamide
CID 145187882

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(pyridin-4-ylmethylsulfinyl)-N-(3,4,5-trifluorophenyl)benzamide?
The IUPAC name of 4-chloro-3-(pyridin-4-ylmethylsulfinyl)-N-(3,4,5-trifluorophenyl)benzamide (CID 130397510) is 4-chloro-3-(pyridin-4-ylmethylsulfinyl)-N-(3,4,5-trifluorophenyl)benzamide.
What is the SMILES notation for 4-chloro-3-(pyridin-4-ylmethylsulfinyl)-N-(3,4,5-trifluorophenyl)benzamide?
The canonical SMILES for 4-chloro-3-(pyridin-4-ylmethylsulfinyl)-N-(3,4,5-trifluorophenyl)benzamide is O=C(Nc1cc(F)c(F)c(F)c1)c1ccc(Cl)c(S(=O)Cc2ccncc2)c1.
What is the InChIKey of 4-chloro-3-(pyridin-4-ylmethylsulfinyl)-N-(3,4,5-trifluorophenyl)benzamide?
The InChIKey is YBKWVOAEZRDDTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClF3N2O2S/c20-14-2-1-12(7-17(14)28(27)10-11-3-5-24-6-4-11)19(26)25-13-8-15(21)18(23)16(22)9-13/h1-9H,10H2,(H,25,26).
What are the key properties of 4-chloro-3-(pyridin-4-ylmethylsulfinyl)-N-(3,4,5-trifluorophenyl)benzamide?
4-chloro-3-(pyridin-4-ylmethylsulfinyl)-N-(3,4,5-trifluorophenyl)benzamide has a molecular weight of 424.83 g/mol, XLogP of 4.71, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(pyridin-4-ylmethylsulfinyl)-N-(3,4,5-trifluorophenyl)benzamide is sourced from PubChem (CID 130397510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).