4-[3-chloro-4-[2-(2-chloro-6-fluorophenyl)-4-(2-hydroxypropan-2-yl)imidazol-1-yl]phenyl]-N-ethyl-2-methylsulfonylbenzamide

C28H26Cl2FN3O4S — CID 15947506

IUPAC4-[3-chloro-4-[2-(2-chloro-6-fluorophenyl)-4-(2-hydroxypropan-2-yl)imidazol-1-yl]phenyl]-N-ethyl-2-methylsulfonylbenzamide
SMILESCCNC(=O)c1ccc(-c2ccc(-n3cc(C(C)(C)O)nc3-c3c(F)cccc3Cl)c(Cl)c2)cc1S(C)(=O)=O
InChIInChI=1S/C28H26Cl2FN3O4S/c1-5-32-27(35)18-11-9-17(14-23(18)39(4,37)38)16-10-12-22(20(30)13-16)34-15-24(28(2,3)36)33-26(34)25-19(29)7-6-8-21(25)31/h6-15,36H,5H2,1-4H3,(H,32,35)
InChIKeyVIFSEZKUGZCESQ-UHFFFAOYSA-N
MW590.50 g/mol
LogP6.03
Rot. Bonds7

About 4-[3-chloro-4-[2-(2-chloro-6-fluorophenyl)-4-(2-hydroxypropan-2-yl)imidazol-1-yl]phenyl]-N-ethyl-2-methylsulfonylbenzamide

4-[3-chloro-4-[2-(2-chloro-6-fluorophenyl)-4-(2-hydroxypropan-2-yl)imidazol-1-yl]phenyl]-N-ethyl-2-methylsulfonylbenzamide (PubChem CID 15947506) has the molecular formula C28H26Cl2FN3O4S and a molecular weight of 590.50 g/mol. Its IUPAC name is 4-[3-chloro-4-[2-(2-chloro-6-fluorophenyl)-4-(2-hydroxypropan-2-yl)imidazol-1-yl]phenyl]-N-ethyl-2-methylsulfonylbenzamide.

Molecular Properties

Compound Name4-[3-chloro-4-[2-(2-chloro-6-fluorophenyl)-4-(2-hydroxypropan-2-yl)imidazol-1-yl]phenyl]-N-ethyl-2-methylsulfonylbenzamide
PubChem CID15947506
Molecular FormulaC28H26Cl2FN3O4S
Molecular Weight590.50 g/mol
Exact Mass589.10
IUPAC Name4-[3-chloro-4-[2-(2-chloro-6-fluorophenyl)-4-(2-hydroxypropan-2-yl)imidazol-1-yl]phenyl]-N-ethyl-2-methylsulfonylbenzamide
SMILESCCNC(=O)c1ccc(-c2ccc(-n3cc(C(C)(C)O)nc3-c3c(F)cccc3Cl)c(Cl)c2)cc1S(C)(=O)=O
InChIInChI=1S/C28H26Cl2FN3O4S/c1-5-32-27(35)18-11-9-17(14-23(18)39(4,37)38)16-10-12-22(20(30)13-16)34-15-24(28(2,3)36)33-26(34)25-19(29)7-6-8-21(25)31/h6-15,36H,5H2,1-4H3,(H,32,35)
InChIKeyVIFSEZKUGZCESQ-UHFFFAOYSA-N
XLogP6.03
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.50
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-benzyl-4-[3-chloro-4-[2-(2-chloro-6-fluorophenyl)-4-(2-hydroxypropan-2-yl)imidazol-1-yl]phenyl]-2-methylsulfonylbenzamide
CID 15947507
4-[3-Chloro-4-[2-(2-chloro-6-fluorophenyl)-4-prop-1-en-2-ylimidazol-1-yl]phenyl]-2-methylsulfonylbenzoic acid
CID 15947594
2-[2-(2,3-Dichlorophenyl)-1-[2-fluoro-4-(3-methylsulfonylphenyl)phenyl]imidazol-4-yl]propan-2-ol
CID 15948280
2-[2-(2,6-Dichlorophenyl)-1-[2-fluoro-4-(3-methylsulfonylphenyl)phenyl]imidazol-4-yl]propan-2-ol
CID 15948381
2-[2-(3-Chloro-2-methylphenyl)-1-[2-fluoro-4-(3-methylsulfonylphenyl)phenyl]imidazol-4-yl]propan-2-ol
CID 15948384
2-[2-(2-Chloro-6-methylphenyl)-1-[2-fluoro-4-(3-methylsulfonylphenyl)phenyl]imidazol-4-yl]propan-2-ol
CID 15948613
2-[2-(2-Chloro-6-methylphenyl)-1-[4-(3-ethylsulfonylphenyl)-2-fluorophenyl]imidazol-4-yl]propan-2-ol
CID 15948614
2-[2-(2-Chloro-6-fluorophenyl)-1-[2-fluoro-4-(3-methylsulfonylphenyl)phenyl]imidazol-4-yl]propan-2-ol
CID 15948730
2-[2-(2-Chloro-6-fluorophenyl)-1-[4-(3-methylsulfonylphenyl)phenyl]imidazol-4-yl]propan-2-ol
CID 59251222
2-[2-(2-Chloro-6-fluorophenyl)-1-[2-chloro-4-[4-(hydroxymethyl)-3-methylsulfonylphenyl]phenyl]imidazol-4-yl]propan-2-ol
CID 59251261
Ethyl 4-[3-chloro-4-[2-(2-chloro-6-fluorophenyl)-4-(2-hydroxypropan-2-yl)imidazol-1-yl]phenyl]-2-methylsulfonylbenzoate
CID 59251321
2-[4-[3-Chloro-4-[2-(2-chloro-6-fluorophenyl)-4-(2-hydroxypropan-2-yl)imidazol-1-yl]phenyl]-2-methylsulfonylphenyl]propan-2-ol
CID 59251372

Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-4-[2-(2-chloro-6-fluorophenyl)-4-(2-hydroxypropan-2-yl)imidazol-1-yl]phenyl]-N-ethyl-2-methylsulfonylbenzamide?
The IUPAC name of 4-[3-chloro-4-[2-(2-chloro-6-fluorophenyl)-4-(2-hydroxypropan-2-yl)imidazol-1-yl]phenyl]-N-ethyl-2-methylsulfonylbenzamide (CID 15947506) is 4-[3-chloro-4-[2-(2-chloro-6-fluorophenyl)-4-(2-hydroxypropan-2-yl)imidazol-1-yl]phenyl]-N-ethyl-2-methylsulfonylbenzamide.
What is the SMILES notation for 4-[3-chloro-4-[2-(2-chloro-6-fluorophenyl)-4-(2-hydroxypropan-2-yl)imidazol-1-yl]phenyl]-N-ethyl-2-methylsulfonylbenzamide?
The canonical SMILES for 4-[3-chloro-4-[2-(2-chloro-6-fluorophenyl)-4-(2-hydroxypropan-2-yl)imidazol-1-yl]phenyl]-N-ethyl-2-methylsulfonylbenzamide is CCNC(=O)c1ccc(-c2ccc(-n3cc(C(C)(C)O)nc3-c3c(F)cccc3Cl)c(Cl)c2)cc1S(C)(=O)=O.
What is the InChIKey of 4-[3-chloro-4-[2-(2-chloro-6-fluorophenyl)-4-(2-hydroxypropan-2-yl)imidazol-1-yl]phenyl]-N-ethyl-2-methylsulfonylbenzamide?
The InChIKey is VIFSEZKUGZCESQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26Cl2FN3O4S/c1-5-32-27(35)18-11-9-17(14-23(18)39(4,37)38)16-10-12-22(20(30)13-16)34-15-24(28(2,3)36)33-26(34)25-19(29)7-6-8-21(25)31/h6-15,36H,5H2,1-4H3,(H,32,35).
What are the key properties of 4-[3-chloro-4-[2-(2-chloro-6-fluorophenyl)-4-(2-hydroxypropan-2-yl)imidazol-1-yl]phenyl]-N-ethyl-2-methylsulfonylbenzamide?
4-[3-chloro-4-[2-(2-chloro-6-fluorophenyl)-4-(2-hydroxypropan-2-yl)imidazol-1-yl]phenyl]-N-ethyl-2-methylsulfonylbenzamide has a molecular weight of 590.50 g/mol, XLogP of 6.03, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-4-[2-(2-chloro-6-fluorophenyl)-4-(2-hydroxypropan-2-yl)imidazol-1-yl]phenyl]-N-ethyl-2-methylsulfonylbenzamide is sourced from PubChem (CID 15947506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).