4-chloro-3-[[3-hydroxy-5-(sulfanylamino)pentyl]amino]-N-(3,4,5-trifluorophenyl)benzamide

C18H19ClF3N3O2S — CID 145187882

IUPAC4-chloro-3-[[3-hydroxy-5-(sulfanylamino)pentyl]amino]-N-(3,4,5-trifluorophenyl)benzamide
SMILESO=C(Nc1cc(F)c(F)c(F)c1)c1ccc(Cl)c(NCCC(O)CCNS)c1
InChIInChI=1S/C18H19ClF3N3O2S/c19-13-2-1-10(7-16(13)23-5-3-12(26)4-6-24-28)18(27)25-11-8-14(20)17(22)15(21)9-11/h1-2,7-9,12,23-24,26,28H,3-6H2,(H,25,27)
InChIKeyGHQDUKLTKHDVRR-UHFFFAOYSA-N
MW433.88 g/mol
LogP4.00
Rot. Bonds9

About 4-chloro-3-[[3-hydroxy-5-(sulfanylamino)pentyl]amino]-N-(3,4,5-trifluorophenyl)benzamide

4-chloro-3-[[3-hydroxy-5-(sulfanylamino)pentyl]amino]-N-(3,4,5-trifluorophenyl)benzamide (PubChem CID 145187882) has the molecular formula C18H19ClF3N3O2S and a molecular weight of 433.88 g/mol. Its IUPAC name is 4-chloro-3-[[3-hydroxy-5-(sulfanylamino)pentyl]amino]-N-(3,4,5-trifluorophenyl)benzamide.

Molecular Properties

Compound Name4-chloro-3-[[3-hydroxy-5-(sulfanylamino)pentyl]amino]-N-(3,4,5-trifluorophenyl)benzamide
PubChem CID145187882
Molecular FormulaC18H19ClF3N3O2S
Molecular Weight433.88 g/mol
Exact Mass433.08
IUPAC Name4-chloro-3-[[3-hydroxy-5-(sulfanylamino)pentyl]amino]-N-(3,4,5-trifluorophenyl)benzamide
SMILESO=C(Nc1cc(F)c(F)c(F)c1)c1ccc(Cl)c(NCCC(O)CCNS)c1
InChIInChI=1S/C18H19ClF3N3O2S/c19-13-2-1-10(7-16(13)23-5-3-12(26)4-6-24-28)18(27)25-11-8-14(20)17(22)15(21)9-11/h1-2,7-9,12,23-24,26,28H,3-6H2,(H,25,27)
InChIKeyGHQDUKLTKHDVRR-UHFFFAOYSA-N
XLogP4.00
TPSA73.39 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.88
LogP ≤ 54.00
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-chloro-3-[[3-hydroxy-5-(sulfanylamino)pentyl]amino]-N-(3,4,5-trifluorophenyl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-chloro-3-propylsulfanyl-N-(3,4,5-trifluorophenyl)benzamide
CID 130397494
4-chloro-3-[2-[3-[2-(sulfanylamino)ethyl]oxetan-3-yl]ethyl]-N-(3,4,5-trifluorophenyl)benzamide
CID 130336353
4-chloro-3-hexan-3-ylsulfanyl-N-(3,4,5-trifluorophenyl)benzamide
CID 167246696
4-chloro-3-(6-hydroxy-2-methyloctan-4-yl)sulfanyl-N-(3,4,5-trifluorophenyl)benzamide
CID 167246681
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
3-tert-butylsulfanyl-4-fluoro-N-(3,4,5-trifluorophenyl)benzamide
CID 121364031
4-chloro-3-(5-methylhexan-3-ylsulfanyl)-N-(3,4,5-trifluorophenyl)benzamide
CID 130424951
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-amino-3,5-dichloro-N-(3,4,5-trifluorophenyl)benzamide
CID 82811248
4-chloro-3-[1-(3-hydroxypropyl)cyclohexyl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide
CID 130425065

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[[3-hydroxy-5-(sulfanylamino)pentyl]amino]-N-(3,4,5-trifluorophenyl)benzamide?
The IUPAC name of 4-chloro-3-[[3-hydroxy-5-(sulfanylamino)pentyl]amino]-N-(3,4,5-trifluorophenyl)benzamide (CID 145187882) is 4-chloro-3-[[3-hydroxy-5-(sulfanylamino)pentyl]amino]-N-(3,4,5-trifluorophenyl)benzamide.
What is the SMILES notation for 4-chloro-3-[[3-hydroxy-5-(sulfanylamino)pentyl]amino]-N-(3,4,5-trifluorophenyl)benzamide?
The canonical SMILES for 4-chloro-3-[[3-hydroxy-5-(sulfanylamino)pentyl]amino]-N-(3,4,5-trifluorophenyl)benzamide is O=C(Nc1cc(F)c(F)c(F)c1)c1ccc(Cl)c(NCCC(O)CCNS)c1.
What is the InChIKey of 4-chloro-3-[[3-hydroxy-5-(sulfanylamino)pentyl]amino]-N-(3,4,5-trifluorophenyl)benzamide?
The InChIKey is GHQDUKLTKHDVRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClF3N3O2S/c19-13-2-1-10(7-16(13)23-5-3-12(26)4-6-24-28)18(27)25-11-8-14(20)17(22)15(21)9-11/h1-2,7-9,12,23-24,26,28H,3-6H2,(H,25,27).
What are the key properties of 4-chloro-3-[[3-hydroxy-5-(sulfanylamino)pentyl]amino]-N-(3,4,5-trifluorophenyl)benzamide?
4-chloro-3-[[3-hydroxy-5-(sulfanylamino)pentyl]amino]-N-(3,4,5-trifluorophenyl)benzamide has a molecular weight of 433.88 g/mol, XLogP of 4.00, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[[3-hydroxy-5-(sulfanylamino)pentyl]amino]-N-(3,4,5-trifluorophenyl)benzamide is sourced from PubChem (CID 145187882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).