N-[[2-tert-butyl-6-[2-chloro-5-(trifluoromethylsulfonyl)phenyl]-4-pyridinyl]methylsulfonyl]-3-(6-tert-butyl-2-pyridinyl)-4-chlorobenzamide

C33H32Cl2F3N3O5S2 — CID 130410087

IUPACN-[[2-tert-butyl-6-[2-chloro-5-(trifluoromethylsulfonyl)phenyl]-4-pyridinyl]methylsulfonyl]-3-(6-tert-butyl-2-pyridinyl)-4-chlorobenzamide
SMILESCC(C)(C)c1cccc(-c2cc(C(=O)NS(=O)(=O)Cc3cc(-c4cc(S(=O)(=O)C(F)(F)F)ccc4Cl)nc(C(C)(C)C)c3)ccc2Cl)n1
InChIInChI=1S/C33H32Cl2F3N3O5S2/c1-31(2,3)28-9-7-8-26(39-28)22-16-20(10-12-24(22)34)30(42)41-47(43,44)18-19-14-27(40-29(15-19)32(4,5)6)23-17-21(11-13-25(23)35)48(45,46)33(36,37)38/h7-17H,18H2,1-6H3,(H,41,42)
InChIKeyHDJDUMXOLDNXAC-UHFFFAOYSA-N
MW742.67 g/mol
LogP8.27
Rot. Bonds7

About N-[[2-tert-butyl-6-[2-chloro-5-(trifluoromethylsulfonyl)phenyl]-4-pyridinyl]methylsulfonyl]-3-(6-tert-butyl-2-pyridinyl)-4-chlorobenzamide

N-[[2-tert-butyl-6-[2-chloro-5-(trifluoromethylsulfonyl)phenyl]-4-pyridinyl]methylsulfonyl]-3-(6-tert-butyl-2-pyridinyl)-4-chlorobenzamide (PubChem CID 130410087) has the molecular formula C33H32Cl2F3N3O5S2 and a molecular weight of 742.67 g/mol. Its IUPAC name is N-[[2-tert-butyl-6-[2-chloro-5-(trifluoromethylsulfonyl)phenyl]-4-pyridinyl]methylsulfonyl]-3-(6-tert-butyl-2-pyridinyl)-4-chlorobenzamide.

Molecular Properties

Compound NameN-[[2-tert-butyl-6-[2-chloro-5-(trifluoromethylsulfonyl)phenyl]-4-pyridinyl]methylsulfonyl]-3-(6-tert-butyl-2-pyridinyl)-4-chlorobenzamide
PubChem CID130410087
Molecular FormulaC33H32Cl2F3N3O5S2
Molecular Weight742.67 g/mol
Exact Mass741.11
IUPAC NameN-[[2-tert-butyl-6-[2-chloro-5-(trifluoromethylsulfonyl)phenyl]-4-pyridinyl]methylsulfonyl]-3-(6-tert-butyl-2-pyridinyl)-4-chlorobenzamide
SMILESCC(C)(C)c1cccc(-c2cc(C(=O)NS(=O)(=O)Cc3cc(-c4cc(S(=O)(=O)C(F)(F)F)ccc4Cl)nc(C(C)(C)C)c3)ccc2Cl)n1
InChIInChI=1S/C33H32Cl2F3N3O5S2/c1-31(2,3)28-9-7-8-26(39-28)22-16-20(10-12-24(22)34)30(42)41-47(43,44)18-19-14-27(40-29(15-19)32(4,5)6)23-17-21(11-13-25(23)35)48(45,46)33(36,37)38/h7-17H,18H2,1-6H3,(H,41,42)
InChIKeyHDJDUMXOLDNXAC-UHFFFAOYSA-N
XLogP8.27
TPSA123.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.67
LogP ≤ 58.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[3-tert-butyl-5-(2-chlorophenyl)-4-fluorophenyl]ethanone;2-tert-butyl-6-[2-chloro-5-(trifluoromethylsulfonyl)phenyl]pyridine;1-tert-butyl-2-fluoro-3-(2-methyl-5-methylsulfanylphenyl)benzene;tris(1-[3-tert-butyl-4-fluoro-5-(2-methylphenyl)phenyl]ethanone);2-tert-butyl-6-(2-methyl-5-methylsulfinylphenyl)pyridine;tetrakis(1-[2-tert-butyl-6-(2-methylphenyl)-4-pyridinyl]ethanone);3-(6-tert-butyl-2-pyridinyl)-4-methyl-N-methylsulfonylbenzamide
CID 157128751
2-tert-butyl-6-(2-chloro-5-methylsulfinylphenyl)pyridine;2-tert-butyl-6-(2-chloro-5-methylsulfonylphenyl)pyridine;2-tert-butyl-6-[2-chloro-5-(trifluoromethylsulfonyl)phenyl]pyridine;3-(6-tert-butyl-2-pyridinyl)-4-chloro-N-methyl-N-methylsulfonylbenzamide;3-(6-tert-butyl-2-pyridinyl)-4-chloro-N-methylsulfonylbenzamide
CID 158575302
2-tert-butyl-6-(2-chloro-5-ethylsulfinylphenyl)pyridine;2-tert-butyl-6-(2-chloro-5-methylsulfinylphenyl)pyridine;2-tert-butyl-6-(2-methyl-5-methylsulfonylphenyl)pyridine;2-tert-butyl-6-[2-methyl-5-(trifluoromethylsulfonyl)phenyl]pyridine;1-[3-(6-tert-butyl-2-pyridinyl)-4-chlorophenyl]ethanone;3-(6-tert-butyl-2-pyridinyl)-N,4-dimethyl-N-methylsulfonylbenzamide;3-(6-tert-butyl-2-pyridinyl)-N-ethylsulfonyl-4-methylbenzamide;3-(6-tert-butyl-2-pyridinyl)-4-methyl-N-methylsulfonylbenzamide
CID 158957645
2-tert-butyl-6-(2-chloro-5-ethylsulfinylphenyl)pyridine;2-tert-butyl-6-(2-chloro-5-methylsulfinylphenyl)pyridine;2-tert-butyl-6-(2-chloro-5-methylsulfonylphenyl)pyridine;2-tert-butyl-6-[2-chloro-5-(trifluoromethylsulfonyl)phenyl]pyridine;3-(6-tert-butyl-2-pyridinyl)-4-chloro-N-ethylsulfonylbenzamide;3-(6-tert-butyl-2-pyridinyl)-4-chloro-N-methyl-N-methylsulfonylbenzamide;3-(6-tert-butyl-2-pyridinyl)-4-chloro-N-methylsulfonylbenzamide;1-[3-(6-tert-butyl-2-pyridinyl)-4-chlorophenyl]ethanone
CID 160365142
1-[3-(6-Tert-butyl-2-pyridinyl)-4-chlorophenyl]-2-[2-(2-chloro-5-methylsulfanylphenyl)-6-propan-2-yl-4-pyridinyl]ethanone
CID 129169363

Frequently Asked Questions

What is the IUPAC name of N-[[2-tert-butyl-6-[2-chloro-5-(trifluoromethylsulfonyl)phenyl]-4-pyridinyl]methylsulfonyl]-3-(6-tert-butyl-2-pyridinyl)-4-chlorobenzamide?
The IUPAC name of N-[[2-tert-butyl-6-[2-chloro-5-(trifluoromethylsulfonyl)phenyl]-4-pyridinyl]methylsulfonyl]-3-(6-tert-butyl-2-pyridinyl)-4-chlorobenzamide (CID 130410087) is N-[[2-tert-butyl-6-[2-chloro-5-(trifluoromethylsulfonyl)phenyl]-4-pyridinyl]methylsulfonyl]-3-(6-tert-butyl-2-pyridinyl)-4-chlorobenzamide.
What is the SMILES notation for N-[[2-tert-butyl-6-[2-chloro-5-(trifluoromethylsulfonyl)phenyl]-4-pyridinyl]methylsulfonyl]-3-(6-tert-butyl-2-pyridinyl)-4-chlorobenzamide?
The canonical SMILES for N-[[2-tert-butyl-6-[2-chloro-5-(trifluoromethylsulfonyl)phenyl]-4-pyridinyl]methylsulfonyl]-3-(6-tert-butyl-2-pyridinyl)-4-chlorobenzamide is CC(C)(C)c1cccc(-c2cc(C(=O)NS(=O)(=O)Cc3cc(-c4cc(S(=O)(=O)C(F)(F)F)ccc4Cl)nc(C(C)(C)C)c3)ccc2Cl)n1.
What is the InChIKey of N-[[2-tert-butyl-6-[2-chloro-5-(trifluoromethylsulfonyl)phenyl]-4-pyridinyl]methylsulfonyl]-3-(6-tert-butyl-2-pyridinyl)-4-chlorobenzamide?
The InChIKey is HDJDUMXOLDNXAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32Cl2F3N3O5S2/c1-31(2,3)28-9-7-8-26(39-28)22-16-20(10-12-24(22)34)30(42)41-47(43,44)18-19-14-27(40-29(15-19)32(4,5)6)23-17-21(11-13-25(23)35)48(45,46)33(36,37)38/h7-17H,18H2,1-6H3,(H,41,42).
What are the key properties of N-[[2-tert-butyl-6-[2-chloro-5-(trifluoromethylsulfonyl)phenyl]-4-pyridinyl]methylsulfonyl]-3-(6-tert-butyl-2-pyridinyl)-4-chlorobenzamide?
N-[[2-tert-butyl-6-[2-chloro-5-(trifluoromethylsulfonyl)phenyl]-4-pyridinyl]methylsulfonyl]-3-(6-tert-butyl-2-pyridinyl)-4-chlorobenzamide has a molecular weight of 742.67 g/mol, XLogP of 8.27, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-tert-butyl-6-[2-chloro-5-(trifluoromethylsulfonyl)phenyl]-4-pyridinyl]methylsulfonyl]-3-(6-tert-butyl-2-pyridinyl)-4-chlorobenzamide is sourced from PubChem (CID 130410087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).