3-(3-tert-butyl-2-fluorophenyl)-4-chloro-N-ethylsulfonylbenzamide

C19H21ClFNO3S — CID 118329322

IUPAC3-(3-tert-butyl-2-fluorophenyl)-4-chloro-N-ethylsulfonylbenzamide
SMILESCCS(=O)(=O)NC(=O)c1ccc(Cl)c(-c2cccc(C(C)(C)C)c2F)c1
InChIInChI=1S/C19H21ClFNO3S/c1-5-26(24,25)22-18(23)12-9-10-16(20)14(11-12)13-7-6-8-15(17(13)21)19(2,3)4/h6-11H,5H2,1-4H3,(H,22,23)
InChIKeyKRTLDAGKGTXPFZ-UHFFFAOYSA-N
MW397.90 g/mol
LogP4.52
Rot. Bonds4

About 3-(3-tert-butyl-2-fluorophenyl)-4-chloro-N-ethylsulfonylbenzamide

3-(3-tert-butyl-2-fluorophenyl)-4-chloro-N-ethylsulfonylbenzamide (PubChem CID 118329322) has the molecular formula C19H21ClFNO3S and a molecular weight of 397.90 g/mol. Its IUPAC name is 3-(3-tert-butyl-2-fluorophenyl)-4-chloro-N-ethylsulfonylbenzamide.

Molecular Properties

Compound Name3-(3-tert-butyl-2-fluorophenyl)-4-chloro-N-ethylsulfonylbenzamide
PubChem CID118329322
Molecular FormulaC19H21ClFNO3S
Molecular Weight397.90 g/mol
Exact Mass397.09
IUPAC Name3-(3-tert-butyl-2-fluorophenyl)-4-chloro-N-ethylsulfonylbenzamide
SMILESCCS(=O)(=O)NC(=O)c1ccc(Cl)c(-c2cccc(C(C)(C)C)c2F)c1
InChIInChI=1S/C19H21ClFNO3S/c1-5-26(24,25)22-18(23)12-9-10-16(20)14(11-12)13-7-6-8-15(17(13)21)19(2,3)4/h6-11H,5H2,1-4H3,(H,22,23)
InChIKeyKRTLDAGKGTXPFZ-UHFFFAOYSA-N
XLogP4.52
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.90
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-tert-butyl-2-fluorophenyl)-4-chlorobenzamide
CID 176632113
N-[1-[3-tert-butyl-5-(2-chloro-5-methylsulfonylphenyl)-4-fluorophenyl]ethylsulfonyl]-3-(3-tert-butyl-2-fluorophenyl)-4-chlorobenzamide
CID 129169364
1-tert-butyl-3-(2-chloro-5-ethylsulfinylphenyl)-2-fluorobenzene;1-tert-butyl-3-(2-chloro-5-methoxyphenyl)-2-fluorobenzene;1-tert-butyl-3-(2-chloro-5-methylsulfanylphenyl)-2-fluorobenzene;1-tert-butyl-3-(2-chloro-5-methylsulfinylphenyl)-2-fluorobenzene;1-tert-butyl-3-(2-chloro-5-methylsulfonylphenyl)-2-fluorobenzene;1-tert-butyl-3-[2-chloro-5-(trifluoromethoxy)phenyl]-2-fluorobenzene;3-(3-tert-butyl-2-fluorophenyl)-4-chloro-N-ethylsulfonylbenzamide;3-(3-tert-butyl-2-fluorophenyl)-4-chloro-N-methyl-N-methylsulfonylbenzamide;3-(3-tert-butyl-2-fluorophenyl)-4-chloro-N-methylsulfonylbenzamide;1-[3-(3-tert-butyl-2-fluorophenyl)-4-chlorophenyl]ethanone
CID 161241388
1-(3-tert-butyl-2-fluorophenyl)-2-chloro-4,5-difluorobenzene
CID 118329281
1-tert-butyl-3-(2-chloro-5-ethylsulfinylphenyl)-2-fluorobenzene;1-tert-butyl-3-(2-chloro-5-methoxyphenyl)-2-fluorobenzene;1-tert-butyl-3-(2-chloro-5-methylsulfonylphenyl)-2-fluorobenzene;1-[3-tert-butyl-5-(2-chlorophenyl)-4-fluorophenyl]ethanone;1-tert-butyl-3-[2-chloro-5-(trifluoromethoxy)phenyl]-2-fluorobenzene;1-tert-butyl-3-[2-chloro-5-(trifluoromethylsulfanyl)phenyl]-2-fluorobenzene;1-[3-tert-butyl-4-fluoro-5-(2-fluorophenyl)phenyl]ethanone;3-(3-tert-butyl-2-fluorophenyl)-4-chloro-N-ethylsulfonylbenzamide;3-(3-tert-butyl-2-fluorophenyl)-4-chloro-N-methyl-N-methylsulfonylbenzamide;1-[3-(3-tert-butyl-2-fluorophenyl)-4-chlorophenyl]ethanone
CID 159777590
1-[4-chloro-3-(2-fluoro-3-methylphenyl)phenyl]ethanone
CID 118330416
1-tert-butyl-3-(2-chloro-5-ethylsulfinylphenyl)-2-fluorobenzene;1-tert-butyl-3-(2-chloro-5-methylsulfinylphenyl)-2-fluorobenzene;1-tert-butyl-3-(2-chloro-5-methylsulfonylphenyl)-2-fluorobenzene;1-tert-butyl-3-[2-chloro-5-(trifluoromethylsulfonyl)phenyl]-2-fluorobenzene;2-tert-butyl-7-(4-fluoro-2-methylsulfanylphenyl)cyclohepta-2,4,6-trien-1-one;3-(3-tert-butyl-2-fluorophenyl)-4-chloro-N-methyl-N-methylsulfonylbenzamide;3-(3-tert-butyl-2-fluorophenyl)-4-chloro-N-methylsulfonylbenzamide;2-(6-tert-butyl-7-oxocyclohepta-1,3,5-trien-1-yl)-5-fluorobenzonitrile
CID 159039611
4-chloro-3-[2-(trifluoromethyl)phenyl]benzoyl chloride
CID 134630869
3,4-dichloro-N-[2-(ethylsulfonylamino)ethyl]benzamide
CID 38426855
4-ethyl-N-ethylsulfonylbenzamide
CID 70247799
4-chloro-N-(2,6-difluorophenyl)-3-methylsulfonylbenzamide
CID 51158895
1-(2-chloro-5-methylsulfonylphenyl)-2-fluoro-3-methylbenzene
CID 118330518

Frequently Asked Questions

What is the IUPAC name of 3-(3-tert-butyl-2-fluorophenyl)-4-chloro-N-ethylsulfonylbenzamide?
The IUPAC name of 3-(3-tert-butyl-2-fluorophenyl)-4-chloro-N-ethylsulfonylbenzamide (CID 118329322) is 3-(3-tert-butyl-2-fluorophenyl)-4-chloro-N-ethylsulfonylbenzamide.
What is the SMILES notation for 3-(3-tert-butyl-2-fluorophenyl)-4-chloro-N-ethylsulfonylbenzamide?
The canonical SMILES for 3-(3-tert-butyl-2-fluorophenyl)-4-chloro-N-ethylsulfonylbenzamide is CCS(=O)(=O)NC(=O)c1ccc(Cl)c(-c2cccc(C(C)(C)C)c2F)c1.
What is the InChIKey of 3-(3-tert-butyl-2-fluorophenyl)-4-chloro-N-ethylsulfonylbenzamide?
The InChIKey is KRTLDAGKGTXPFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClFNO3S/c1-5-26(24,25)22-18(23)12-9-10-16(20)14(11-12)13-7-6-8-15(17(13)21)19(2,3)4/h6-11H,5H2,1-4H3,(H,22,23).
What are the key properties of 3-(3-tert-butyl-2-fluorophenyl)-4-chloro-N-ethylsulfonylbenzamide?
3-(3-tert-butyl-2-fluorophenyl)-4-chloro-N-ethylsulfonylbenzamide has a molecular weight of 397.90 g/mol, XLogP of 4.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-tert-butyl-2-fluorophenyl)-4-chloro-N-ethylsulfonylbenzamide is sourced from PubChem (CID 118329322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).