4-chloro-3-hexan-3-ylsulfanyl-N-(3,4,5-trifluorophenyl)benzamide

C19H19ClF3NOS — CID 167246696

IUPAC4-chloro-3-hexan-3-ylsulfanyl-N-(3,4,5-trifluorophenyl)benzamide
SMILESCCCC(CC)Sc1cc(C(=O)Nc2cc(F)c(F)c(F)c2)ccc1Cl
InChIInChI=1S/C19H19ClF3NOS/c1-3-5-13(4-2)26-17-8-11(6-7-14(17)20)19(25)24-12-9-15(21)18(23)16(22)10-12/h6-10,13H,3-5H2,1-2H3,(H,24,25)
InChIKeyMSLFMBVVQVNTOJ-UHFFFAOYSA-N
MW401.88 g/mol
LogP6.68
Rot. Bonds7

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

4-chloro-3-hexan-3-ylsulfanyl-N-(3,4,5-trifluorophenyl)benzamide (PubChem CID 167246696) has the molecular formula C19H19ClF3NOS and a molecular weight of 401.88 g/mol. Its IUPAC name is 4-chloro-3-hexan-3-ylsulfanyl-N-(3,4,5-trifluorophenyl)benzamide.

Molecular Properties

Compound Name4-chloro-3-hexan-3-ylsulfanyl-N-(3,4,5-trifluorophenyl)benzamide
PubChem CID167246696
Molecular FormulaC19H19ClF3NOS
Molecular Weight401.88 g/mol
Exact Mass401.08
IUPAC Name4-chloro-3-hexan-3-ylsulfanyl-N-(3,4,5-trifluorophenyl)benzamide
SMILESCCCC(CC)Sc1cc(C(=O)Nc2cc(F)c(F)c(F)c2)ccc1Cl
InChIInChI=1S/C19H19ClF3NOS/c1-3-5-13(4-2)26-17-8-11(6-7-14(17)20)19(25)24-12-9-15(21)18(23)16(22)10-12/h6-10,13H,3-5H2,1-2H3,(H,24,25)
InChIKeyMSLFMBVVQVNTOJ-UHFFFAOYSA-N
XLogP6.68
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.88
LogP ≤ 56.68
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-(5-methylhexan-3-ylsulfanyl)-N-(3,4,5-trifluorophenyl)benzamide
CID 130424951
4-chloro-3-(6-hydroxy-2-methyloctan-4-yl)sulfanyl-N-(3,4,5-trifluorophenyl)benzamide
CID 167246681
4-chloro-3-propylsulfanyl-N-(3,4,5-trifluorophenyl)benzamide
CID 130397494
4-chloro-3-(1-hydroxy-2,6,7-trimethyloctan-4-yl)sulfanyl-N-(3,4,5-trifluorophenyl)benzamide
CID 167247033
4-chloro-3-(5-methyl-3-propylhexan-2-yl)sulfanyl-N-(3,4,5-trifluorophenyl)benzamide;methyl N-methylcarbamate
CID 145366620
4-chloro-3-[5-(1H-imidazol-2-yl)-3-propylhexan-2-yl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide
CID 167247374
4-chloro-3-(5-methyl-6-morpholin-4-yl-3-propylhexan-2-yl)sulfanyl-N-(3,4,5-trifluorophenyl)benzamide
CID 167246762
methyl N-[4-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfanyl-5-methyloctan-2-yl]oxycarbonyl-N-methylcarbamate
CID 130425210
4-chloro-3-[(1E)-2,6-dimethyl-1-[(2-methylpropan-2-yl)oxyimino]heptan-4-yl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide
CID 167246932
3-benzylsulfanyl-4-chloro-N-(3,4,5-trifluorophenyl)benzamide
CID 145366762
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;hex-5-en-1-ol;propane
CID 145366809

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-hexan-3-ylsulfanyl-N-(3,4,5-trifluorophenyl)benzamide?
The IUPAC name of 4-chloro-3-hexan-3-ylsulfanyl-N-(3,4,5-trifluorophenyl)benzamide (CID 167246696) is 4-chloro-3-hexan-3-ylsulfanyl-N-(3,4,5-trifluorophenyl)benzamide.
What is the SMILES notation for 4-chloro-3-hexan-3-ylsulfanyl-N-(3,4,5-trifluorophenyl)benzamide?
The canonical SMILES for 4-chloro-3-hexan-3-ylsulfanyl-N-(3,4,5-trifluorophenyl)benzamide is CCCC(CC)Sc1cc(C(=O)Nc2cc(F)c(F)c(F)c2)ccc1Cl.
What is the InChIKey of 4-chloro-3-hexan-3-ylsulfanyl-N-(3,4,5-trifluorophenyl)benzamide?
The InChIKey is MSLFMBVVQVNTOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClF3NOS/c1-3-5-13(4-2)26-17-8-11(6-7-14(17)20)19(25)24-12-9-15(21)18(23)16(22)10-12/h6-10,13H,3-5H2,1-2H3,(H,24,25).
What are the key properties of 4-chloro-3-hexan-3-ylsulfanyl-N-(3,4,5-trifluorophenyl)benzamide?
4-chloro-3-hexan-3-ylsulfanyl-N-(3,4,5-trifluorophenyl)benzamide has a molecular weight of 401.88 g/mol, XLogP of 6.68, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-hexan-3-ylsulfanyl-N-(3,4,5-trifluorophenyl)benzamide is sourced from PubChem (CID 167246696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).