N-[1-[3-tert-butyl-5-(2-chloro-5-methylsulfonylphenyl)-4-fluorophenyl]ethylsulfonyl]-3-(3-tert-butyl-2-fluorophenyl)-4-chlorobenzamide

C36H37Cl2F2NO5S2 — CID 129169364

IUPACN-[1-[3-tert-butyl-5-(2-chloro-5-methylsulfonylphenyl)-4-fluorophenyl]ethylsulfonyl]-3-(3-tert-butyl-2-fluorophenyl)-4-chlorobenzamide
SMILESCC(c1cc(-c2cc(S(C)(=O)=O)ccc2Cl)c(F)c(C(C)(C)C)c1)S(=O)(=O)NC(=O)c1ccc(Cl)c(-c2cccc(C(C)(C)C)c2F)c1
InChIInChI=1S/C36H37Cl2F2NO5S2/c1-20(22-17-27(33(40)29(18-22)36(5,6)7)26-19-23(47(8,43)44)13-15-31(26)38)48(45,46)41-34(42)21-12-14-30(37)25(16-21)24-10-9-11-28(32(24)39)35(2,3)4/h9-20H,1-8H3,(H,41,42)
InChIKeyDDFLFOBAKJRNKX-UHFFFAOYSA-N
MW736.73 g/mol
LogP9.42
Rot. Bonds7

About N-[1-[3-tert-butyl-5-(2-chloro-5-methylsulfonylphenyl)-4-fluorophenyl]ethylsulfonyl]-3-(3-tert-butyl-2-fluorophenyl)-4-chlorobenzamide

N-[1-[3-tert-butyl-5-(2-chloro-5-methylsulfonylphenyl)-4-fluorophenyl]ethylsulfonyl]-3-(3-tert-butyl-2-fluorophenyl)-4-chlorobenzamide (PubChem CID 129169364) has the molecular formula C36H37Cl2F2NO5S2 and a molecular weight of 736.73 g/mol. Its IUPAC name is N-[1-[3-tert-butyl-5-(2-chloro-5-methylsulfonylphenyl)-4-fluorophenyl]ethylsulfonyl]-3-(3-tert-butyl-2-fluorophenyl)-4-chlorobenzamide.

Molecular Properties

Compound NameN-[1-[3-tert-butyl-5-(2-chloro-5-methylsulfonylphenyl)-4-fluorophenyl]ethylsulfonyl]-3-(3-tert-butyl-2-fluorophenyl)-4-chlorobenzamide
PubChem CID129169364
Molecular FormulaC36H37Cl2F2NO5S2
Molecular Weight736.73 g/mol
Exact Mass735.15
IUPAC NameN-[1-[3-tert-butyl-5-(2-chloro-5-methylsulfonylphenyl)-4-fluorophenyl]ethylsulfonyl]-3-(3-tert-butyl-2-fluorophenyl)-4-chlorobenzamide
SMILESCC(c1cc(-c2cc(S(C)(=O)=O)ccc2Cl)c(F)c(C(C)(C)C)c1)S(=O)(=O)NC(=O)c1ccc(Cl)c(-c2cccc(C(C)(C)C)c2F)c1
InChIInChI=1S/C36H37Cl2F2NO5S2/c1-20(22-17-27(33(40)29(18-22)36(5,6)7)26-19-23(47(8,43)44)13-15-31(26)38)48(45,46)41-34(42)21-12-14-30(37)25(16-21)24-10-9-11-28(32(24)39)35(2,3)4/h9-20H,1-8H3,(H,41,42)
InChIKeyDDFLFOBAKJRNKX-UHFFFAOYSA-N
XLogP9.42
TPSA97.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.73
LogP ≤ 59.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3-tert-butyl-2-fluorophenyl)-4-chloro-N-ethylsulfonylbenzamide
CID 118329322
3-(3-tert-butyl-2-fluorophenyl)-4-chlorobenzamide
CID 176632113
1-(2-chloro-5-methylsulfonylphenyl)-2-fluoro-3-methylbenzene
CID 118330518
3-(2-chloro-5-methylsulfonylphenyl)-2-fluorobenzenethiol
CID 123432428
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
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-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-[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;bis(1-tert-butyl-3-[2-chloro-5-(trifluoromethylsulfonyl)phenyl]-2-fluorobenzene);2-tert-butyl-7-(2,4-difluorophenyl)cyclohepta-2,4,6-trien-1-one;2-tert-butyl-7-(4-fluoro-2-methoxyphenyl)cyclohepta-2,4,6-trien-1-one;2-tert-butyl-7-(4-fluoro-2-methylsulfanylphenyl)cyclohepta-2,4,6-trien-1-one;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;2-(6-tert-butyl-7-oxocyclohepta-1,3,5-trien-1-yl)-5-fluorobenzonitrile
CID 157228236
2-(3-chloro-2-fluorophenyl)-N-(4-chloro-3-pyridin-2-ylphenyl)-4-methylsulfonylbenzamide
CID 70797233
3,4-dichloro-N-(2-methyl-5-methylsulfonylphenyl)benzamide
CID 27990929

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-tert-butyl-5-(2-chloro-5-methylsulfonylphenyl)-4-fluorophenyl]ethylsulfonyl]-3-(3-tert-butyl-2-fluorophenyl)-4-chlorobenzamide?
The IUPAC name of N-[1-[3-tert-butyl-5-(2-chloro-5-methylsulfonylphenyl)-4-fluorophenyl]ethylsulfonyl]-3-(3-tert-butyl-2-fluorophenyl)-4-chlorobenzamide (CID 129169364) is N-[1-[3-tert-butyl-5-(2-chloro-5-methylsulfonylphenyl)-4-fluorophenyl]ethylsulfonyl]-3-(3-tert-butyl-2-fluorophenyl)-4-chlorobenzamide.
What is the SMILES notation for N-[1-[3-tert-butyl-5-(2-chloro-5-methylsulfonylphenyl)-4-fluorophenyl]ethylsulfonyl]-3-(3-tert-butyl-2-fluorophenyl)-4-chlorobenzamide?
The canonical SMILES for N-[1-[3-tert-butyl-5-(2-chloro-5-methylsulfonylphenyl)-4-fluorophenyl]ethylsulfonyl]-3-(3-tert-butyl-2-fluorophenyl)-4-chlorobenzamide is CC(c1cc(-c2cc(S(C)(=O)=O)ccc2Cl)c(F)c(C(C)(C)C)c1)S(=O)(=O)NC(=O)c1ccc(Cl)c(-c2cccc(C(C)(C)C)c2F)c1.
What is the InChIKey of N-[1-[3-tert-butyl-5-(2-chloro-5-methylsulfonylphenyl)-4-fluorophenyl]ethylsulfonyl]-3-(3-tert-butyl-2-fluorophenyl)-4-chlorobenzamide?
The InChIKey is DDFLFOBAKJRNKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37Cl2F2NO5S2/c1-20(22-17-27(33(40)29(18-22)36(5,6)7)26-19-23(47(8,43)44)13-15-31(26)38)48(45,46)41-34(42)21-12-14-30(37)25(16-21)24-10-9-11-28(32(24)39)35(2,3)4/h9-20H,1-8H3,(H,41,42).
What are the key properties of N-[1-[3-tert-butyl-5-(2-chloro-5-methylsulfonylphenyl)-4-fluorophenyl]ethylsulfonyl]-3-(3-tert-butyl-2-fluorophenyl)-4-chlorobenzamide?
N-[1-[3-tert-butyl-5-(2-chloro-5-methylsulfonylphenyl)-4-fluorophenyl]ethylsulfonyl]-3-(3-tert-butyl-2-fluorophenyl)-4-chlorobenzamide has a molecular weight of 736.73 g/mol, XLogP of 9.42, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-tert-butyl-5-(2-chloro-5-methylsulfonylphenyl)-4-fluorophenyl]ethylsulfonyl]-3-(3-tert-butyl-2-fluorophenyl)-4-chlorobenzamide is sourced from PubChem (CID 129169364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).