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

C33H28Cl2FN3O4S — CID 15947507

IUPACN-benzyl-4-[3-chloro-4-[2-(2-chloro-6-fluorophenyl)-4-(2-hydroxypropan-2-yl)imidazol-1-yl]phenyl]-2-methylsulfonylbenzamide
SMILESCC(C)(O)c1cn(-c2ccc(-c3ccc(C(=O)NCc4ccccc4)c(S(C)(=O)=O)c3)cc2Cl)c(-c2c(F)cccc2Cl)n1
InChIInChI=1S/C33H28Cl2FN3O4S/c1-33(2,41)29-19-39(31(38-29)30-24(34)10-7-11-26(30)36)27-15-13-21(16-25(27)35)22-12-14-23(28(17-22)44(3,42)43)32(40)37-18-20-8-5-4-6-9-20/h4-17,19,41H,18H2,1-3H3,(H,37,40)
InChIKeyRJMWGFVRRMKVBA-UHFFFAOYSA-N
MW652.58 g/mol
LogP7.21
Rot. Bonds8

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

N-benzyl-4-[3-chloro-4-[2-(2-chloro-6-fluorophenyl)-4-(2-hydroxypropan-2-yl)imidazol-1-yl]phenyl]-2-methylsulfonylbenzamide (PubChem CID 15947507) has the molecular formula C33H28Cl2FN3O4S and a molecular weight of 652.58 g/mol. Its IUPAC name is N-benzyl-4-[3-chloro-4-[2-(2-chloro-6-fluorophenyl)-4-(2-hydroxypropan-2-yl)imidazol-1-yl]phenyl]-2-methylsulfonylbenzamide.

Molecular Properties

Compound NameN-benzyl-4-[3-chloro-4-[2-(2-chloro-6-fluorophenyl)-4-(2-hydroxypropan-2-yl)imidazol-1-yl]phenyl]-2-methylsulfonylbenzamide
PubChem CID15947507
Molecular FormulaC33H28Cl2FN3O4S
Molecular Weight652.58 g/mol
Exact Mass651.12
IUPAC NameN-benzyl-4-[3-chloro-4-[2-(2-chloro-6-fluorophenyl)-4-(2-hydroxypropan-2-yl)imidazol-1-yl]phenyl]-2-methylsulfonylbenzamide
SMILESCC(C)(O)c1cn(-c2ccc(-c3ccc(C(=O)NCc4ccccc4)c(S(C)(=O)=O)c3)cc2Cl)c(-c2c(F)cccc2Cl)n1
InChIInChI=1S/C33H28Cl2FN3O4S/c1-33(2,41)29-19-39(31(38-29)30-24(34)10-7-11-26(30)36)27-15-13-21(16-25(27)35)22-12-14-23(28(17-22)44(3,42)43)32(40)37-18-20-8-5-4-6-9-20/h4-17,19,41H,18H2,1-3H3,(H,37,40)
InChIKeyRJMWGFVRRMKVBA-UHFFFAOYSA-N
XLogP7.21
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.58
LogP ≤ 57.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[3-chloro-4-[2-(2-chloro-6-fluorophenyl)-4-(2-hydroxypropan-2-yl)imidazol-1-yl]phenyl]-N-ethyl-2-methylsulfonylbenzamide
CID 15947506
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-Chloro-6-methylphenyl)-1-[2-fluoro-4-(3-methylsulfonylphenyl)phenyl]imidazol-4-yl]propan-2-ol
CID 15948613
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
2-[2-(2-Chloro-6-fluorophenyl)-1-[2-chloro-4-(3-methylsulfonylphenyl)phenyl]imidazol-4-yl]propan-2-ol
CID 59251388
4-[3-chloro-4-[2-(2-chloro-6-fluorophenyl)-4-(2-hydroxypropan-2-yl)imidazol-1-yl]phenyl]-N,N-dimethyl-2-methylsulfonylbenzamide
CID 59251417
2-[2-(2-Chloro-3-fluorophenyl)-1-[2-chloro-4-(3-methylsulfonylphenyl)phenyl]imidazol-4-yl]propan-2-ol
CID 59251451
2-[1-[2-Chloro-4-(3-methylsulfonylphenyl)phenyl]-2-(2,6-difluorophenyl)imidazol-4-yl]propan-2-ol
CID 59251484
4-[3-Chloro-4-[2-(2-chloro-6-fluorophenyl)-4-(2-hydroxypropan-2-yl)imidazol-1-yl]phenyl]-2-methylsulfonylbenzamide
CID 59251492
4-[3-Chloro-4-[2-(2-chloro-6-fluorophenyl)-4-(2-hydroxypropan-2-yl)imidazol-1-yl]phenyl]-2-methylsulfonylbenzoic acid
CID 59251504

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-[3-chloro-4-[2-(2-chloro-6-fluorophenyl)-4-(2-hydroxypropan-2-yl)imidazol-1-yl]phenyl]-2-methylsulfonylbenzamide?
The IUPAC name of N-benzyl-4-[3-chloro-4-[2-(2-chloro-6-fluorophenyl)-4-(2-hydroxypropan-2-yl)imidazol-1-yl]phenyl]-2-methylsulfonylbenzamide (CID 15947507) is N-benzyl-4-[3-chloro-4-[2-(2-chloro-6-fluorophenyl)-4-(2-hydroxypropan-2-yl)imidazol-1-yl]phenyl]-2-methylsulfonylbenzamide.
What is the SMILES notation for N-benzyl-4-[3-chloro-4-[2-(2-chloro-6-fluorophenyl)-4-(2-hydroxypropan-2-yl)imidazol-1-yl]phenyl]-2-methylsulfonylbenzamide?
The canonical SMILES for N-benzyl-4-[3-chloro-4-[2-(2-chloro-6-fluorophenyl)-4-(2-hydroxypropan-2-yl)imidazol-1-yl]phenyl]-2-methylsulfonylbenzamide is CC(C)(O)c1cn(-c2ccc(-c3ccc(C(=O)NCc4ccccc4)c(S(C)(=O)=O)c3)cc2Cl)c(-c2c(F)cccc2Cl)n1.
What is the InChIKey of N-benzyl-4-[3-chloro-4-[2-(2-chloro-6-fluorophenyl)-4-(2-hydroxypropan-2-yl)imidazol-1-yl]phenyl]-2-methylsulfonylbenzamide?
The InChIKey is RJMWGFVRRMKVBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28Cl2FN3O4S/c1-33(2,41)29-19-39(31(38-29)30-24(34)10-7-11-26(30)36)27-15-13-21(16-25(27)35)22-12-14-23(28(17-22)44(3,42)43)32(40)37-18-20-8-5-4-6-9-20/h4-17,19,41H,18H2,1-3H3,(H,37,40).
What are the key properties of N-benzyl-4-[3-chloro-4-[2-(2-chloro-6-fluorophenyl)-4-(2-hydroxypropan-2-yl)imidazol-1-yl]phenyl]-2-methylsulfonylbenzamide?
N-benzyl-4-[3-chloro-4-[2-(2-chloro-6-fluorophenyl)-4-(2-hydroxypropan-2-yl)imidazol-1-yl]phenyl]-2-methylsulfonylbenzamide has a molecular weight of 652.58 g/mol, XLogP of 7.21, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-[3-chloro-4-[2-(2-chloro-6-fluorophenyl)-4-(2-hydroxypropan-2-yl)imidazol-1-yl]phenyl]-2-methylsulfonylbenzamide is sourced from PubChem (CID 15947507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).