4-chloro-3-(7-oxooxepan-3-yl)sulfanyl-N-(3,4,5-trifluorophenyl)benzamide

C19H15ClF3NO3S — CID 147382689

IUPAC4-chloro-3-(7-oxooxepan-3-yl)sulfanyl-N-(3,4,5-trifluorophenyl)benzamide
SMILESO=C1CCCC(Sc2cc(C(=O)Nc3cc(F)c(F)c(F)c3)ccc2Cl)CO1
InChIInChI=1S/C19H15ClF3NO3S/c20-13-5-4-10(6-16(13)28-12-2-1-3-17(25)27-9-12)19(26)24-11-7-14(21)18(23)15(22)8-11/h4-8,12H,1-3,9H2,(H,24,26)
InChIKeyDLHDJPQHIMCTIX-UHFFFAOYSA-N
MW429.85 g/mol
LogP5.20
Rot. Bonds4

About 4-chloro-3-(7-oxooxepan-3-yl)sulfanyl-N-(3,4,5-trifluorophenyl)benzamide

4-chloro-3-(7-oxooxepan-3-yl)sulfanyl-N-(3,4,5-trifluorophenyl)benzamide (PubChem CID 147382689) has the molecular formula C19H15ClF3NO3S and a molecular weight of 429.85 g/mol. Its IUPAC name is 4-chloro-3-(7-oxooxepan-3-yl)sulfanyl-N-(3,4,5-trifluorophenyl)benzamide.

Molecular Properties

Compound Name4-chloro-3-(7-oxooxepan-3-yl)sulfanyl-N-(3,4,5-trifluorophenyl)benzamide
PubChem CID147382689
Molecular FormulaC19H15ClF3NO3S
Molecular Weight429.85 g/mol
Exact Mass429.04
IUPAC Name4-chloro-3-(7-oxooxepan-3-yl)sulfanyl-N-(3,4,5-trifluorophenyl)benzamide
SMILESO=C1CCCC(Sc2cc(C(=O)Nc3cc(F)c(F)c(F)c3)ccc2Cl)CO1
InChIInChI=1S/C19H15ClF3NO3S/c20-13-5-4-10(6-16(13)28-12-2-1-3-17(25)27-9-12)19(26)24-11-7-14(21)18(23)15(22)8-11/h4-8,12H,1-3,9H2,(H,24,26)
InChIKeyDLHDJPQHIMCTIX-UHFFFAOYSA-N
XLogP5.20
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.85
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-3-(4-hydroxycycloheptyl)sulfanyl-N-(3,4,5-trifluorophenyl)benzamide
CID 130425070
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-(4-hydroxy-5-methylcycloheptyl)sulfanyl-N-(3,4,5-trifluorophenyl)benzamide;ethane
CID 145366742
4-chloro-3-[(3R)-3-hydroxycyclopentyl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide;ethane;propane
CID 145366626
4-chloro-3-[[(5S)-8-hydroxy-8-(2-hydroxyethyl)-3-bicyclo[3.2.1]octanyl]sulfanyl]-N-(3,4,5-trifluorophenyl)benzamide
CID 130402316
4-chloro-3-[[(5S)-8-hydroxy-8-(1-hydroxyethyl)-3-bicyclo[3.2.1]octanyl]sulfanyl]-N-(3,4,5-trifluorophenyl)benzamide
CID 130402393
4-chloro-3-cyclohexylsulfanyl-N-(3-fluorophenyl)benzamide
CID 145366635
3-[(5'S)-3-acetyl-2,2-dimethylspiro[1,3-oxazolidine-5,8'-bicyclo[3.2.1]octane]-3'-yl]sulfanyl-4-chloro-N-(3,4,5-trifluorophenyl)benzamide
CID 130402301
4-chloro-3-[[(5S)-8-hydroxy-8-[(2-hydroxypropylamino)methyl]-3-bicyclo[3.2.1]octanyl]sulfanyl]-N-(3,4,5-trifluorophenyl)benzamide
CID 130402332
4-chloro-3-[2-(2-hydroxypropyl)-5-methylcyclopentyl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide
CID 130425274
4-chloro-3-propylsulfanyl-N-(3,4,5-trifluorophenyl)benzamide
CID 130397494

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(7-oxooxepan-3-yl)sulfanyl-N-(3,4,5-trifluorophenyl)benzamide?
The IUPAC name of 4-chloro-3-(7-oxooxepan-3-yl)sulfanyl-N-(3,4,5-trifluorophenyl)benzamide (CID 147382689) is 4-chloro-3-(7-oxooxepan-3-yl)sulfanyl-N-(3,4,5-trifluorophenyl)benzamide.
What is the SMILES notation for 4-chloro-3-(7-oxooxepan-3-yl)sulfanyl-N-(3,4,5-trifluorophenyl)benzamide?
The canonical SMILES for 4-chloro-3-(7-oxooxepan-3-yl)sulfanyl-N-(3,4,5-trifluorophenyl)benzamide is O=C1CCCC(Sc2cc(C(=O)Nc3cc(F)c(F)c(F)c3)ccc2Cl)CO1.
What is the InChIKey of 4-chloro-3-(7-oxooxepan-3-yl)sulfanyl-N-(3,4,5-trifluorophenyl)benzamide?
The InChIKey is DLHDJPQHIMCTIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClF3NO3S/c20-13-5-4-10(6-16(13)28-12-2-1-3-17(25)27-9-12)19(26)24-11-7-14(21)18(23)15(22)8-11/h4-8,12H,1-3,9H2,(H,24,26).
What are the key properties of 4-chloro-3-(7-oxooxepan-3-yl)sulfanyl-N-(3,4,5-trifluorophenyl)benzamide?
4-chloro-3-(7-oxooxepan-3-yl)sulfanyl-N-(3,4,5-trifluorophenyl)benzamide has a molecular weight of 429.85 g/mol, XLogP of 5.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(7-oxooxepan-3-yl)sulfanyl-N-(3,4,5-trifluorophenyl)benzamide is sourced from PubChem (CID 147382689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).