4-chloro-3-[2-[3-[2-(sulfanylamino)ethyl]oxetan-3-yl]ethyl]-N-(3,4,5-trifluorophenyl)benzamide

C20H20ClF3N2O2S — CID 130336353

IUPAC4-chloro-3-[2-[3-[2-(sulfanylamino)ethyl]oxetan-3-yl]ethyl]-N-(3,4,5-trifluorophenyl)benzamide
SMILESO=C(Nc1cc(F)c(F)c(F)c1)c1ccc(Cl)c(CCC2(CCNS)COC2)c1
InChIInChI=1S/C20H20ClF3N2O2S/c21-15-2-1-13(19(27)26-14-8-16(22)18(24)17(23)9-14)7-12(15)3-4-20(5-6-25-29)10-28-11-20/h1-2,7-9,25,29H,3-6,10-11H2,(H,26,27)
InChIKeyURTHRYJUUAUVIK-UHFFFAOYSA-N
MW444.91 g/mol
LogP4.78
Rot. Bonds8

About 4-chloro-3-[2-[3-[2-(sulfanylamino)ethyl]oxetan-3-yl]ethyl]-N-(3,4,5-trifluorophenyl)benzamide

4-chloro-3-[2-[3-[2-(sulfanylamino)ethyl]oxetan-3-yl]ethyl]-N-(3,4,5-trifluorophenyl)benzamide (PubChem CID 130336353) has the molecular formula C20H20ClF3N2O2S and a molecular weight of 444.91 g/mol. Its IUPAC name is 4-chloro-3-[2-[3-[2-(sulfanylamino)ethyl]oxetan-3-yl]ethyl]-N-(3,4,5-trifluorophenyl)benzamide.

Molecular Properties

Compound Name4-chloro-3-[2-[3-[2-(sulfanylamino)ethyl]oxetan-3-yl]ethyl]-N-(3,4,5-trifluorophenyl)benzamide
PubChem CID130336353
Molecular FormulaC20H20ClF3N2O2S
Molecular Weight444.91 g/mol
Exact Mass444.09
IUPAC Name4-chloro-3-[2-[3-[2-(sulfanylamino)ethyl]oxetan-3-yl]ethyl]-N-(3,4,5-trifluorophenyl)benzamide
SMILESO=C(Nc1cc(F)c(F)c(F)c1)c1ccc(Cl)c(CCC2(CCNS)COC2)c1
InChIInChI=1S/C20H20ClF3N2O2S/c21-15-2-1-13(19(27)26-14-8-16(22)18(24)17(23)9-14)7-12(15)3-4-20(5-6-25-29)10-28-11-20/h1-2,7-9,25,29H,3-6,10-11H2,(H,26,27)
InChIKeyURTHRYJUUAUVIK-UHFFFAOYSA-N
XLogP4.78
TPSA50.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.91
LogP ≤ 54.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-chloro-3-[[3-hydroxy-5-(sulfanylamino)pentyl]amino]-N-(3,4,5-trifluorophenyl)benzamide
CID 145187882
4-chloro-3-propylsulfanyl-N-(3,4,5-trifluorophenyl)benzamide
CID 130397494
4-chloro-3-[1-(3-hydroxypropyl)cyclohexyl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide
CID 130425065
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CID 167246681
3,4-dihydroxy-N-(3,4,5-trifluorophenyl)benzamide
CID 103957233
4-chloro-3-[(3S,5R)-3,5-dihydroxycyclohexyl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide
CID 130397361
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
4-chloro-3-hexan-3-ylsulfanyl-N-(3,4,5-trifluorophenyl)benzamide
CID 167246696
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-amino-3,5-dichloro-N-(3,4,5-trifluorophenyl)benzamide
CID 82811248
3-amino-4-methyl-N-(3,4,5-trifluorophenyl)benzamide
CID 62809093

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[2-[3-[2-(sulfanylamino)ethyl]oxetan-3-yl]ethyl]-N-(3,4,5-trifluorophenyl)benzamide?
The IUPAC name of 4-chloro-3-[2-[3-[2-(sulfanylamino)ethyl]oxetan-3-yl]ethyl]-N-(3,4,5-trifluorophenyl)benzamide (CID 130336353) is 4-chloro-3-[2-[3-[2-(sulfanylamino)ethyl]oxetan-3-yl]ethyl]-N-(3,4,5-trifluorophenyl)benzamide.
What is the SMILES notation for 4-chloro-3-[2-[3-[2-(sulfanylamino)ethyl]oxetan-3-yl]ethyl]-N-(3,4,5-trifluorophenyl)benzamide?
The canonical SMILES for 4-chloro-3-[2-[3-[2-(sulfanylamino)ethyl]oxetan-3-yl]ethyl]-N-(3,4,5-trifluorophenyl)benzamide is O=C(Nc1cc(F)c(F)c(F)c1)c1ccc(Cl)c(CCC2(CCNS)COC2)c1.
What is the InChIKey of 4-chloro-3-[2-[3-[2-(sulfanylamino)ethyl]oxetan-3-yl]ethyl]-N-(3,4,5-trifluorophenyl)benzamide?
The InChIKey is URTHRYJUUAUVIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClF3N2O2S/c21-15-2-1-13(19(27)26-14-8-16(22)18(24)17(23)9-14)7-12(15)3-4-20(5-6-25-29)10-28-11-20/h1-2,7-9,25,29H,3-6,10-11H2,(H,26,27).
What are the key properties of 4-chloro-3-[2-[3-[2-(sulfanylamino)ethyl]oxetan-3-yl]ethyl]-N-(3,4,5-trifluorophenyl)benzamide?
4-chloro-3-[2-[3-[2-(sulfanylamino)ethyl]oxetan-3-yl]ethyl]-N-(3,4,5-trifluorophenyl)benzamide has a molecular weight of 444.91 g/mol, XLogP of 4.78, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[2-[3-[2-(sulfanylamino)ethyl]oxetan-3-yl]ethyl]-N-(3,4,5-trifluorophenyl)benzamide is sourced from PubChem (CID 130336353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).