1-[2-chloro-4-(3-methylsulfonylphenyl)phenyl]-2-(2-chlorophenyl)-N-(1-hydroxy-2-methylpropan-2-yl)imidazole-4-carboxamide

C27H25Cl2N3O4S — CID 59240051

IUPAC1-[2-chloro-4-(3-methylsulfonylphenyl)phenyl]-2-(2-chlorophenyl)-N-(1-hydroxy-2-methylpropan-2-yl)imidazole-4-carboxamide
SMILESCC(C)(CO)NC(=O)c1cn(-c2ccc(-c3cccc(S(C)(=O)=O)c3)cc2Cl)c(-c2ccccc2Cl)n1
InChIInChI=1S/C27H25Cl2N3O4S/c1-27(2,16-33)31-26(34)23-15-32(25(30-23)20-9-4-5-10-21(20)28)24-12-11-18(14-22(24)29)17-7-6-8-19(13-17)37(3,35)36/h4-15,33H,16H2,1-3H3,(H,31,34)
InChIKeyNJFAWZHGWHMVHR-UHFFFAOYSA-N
MW558.49 g/mol
LogP5.42
Rot. Bonds7

About 1-[2-chloro-4-(3-methylsulfonylphenyl)phenyl]-2-(2-chlorophenyl)-N-(1-hydroxy-2-methylpropan-2-yl)imidazole-4-carboxamide

1-[2-chloro-4-(3-methylsulfonylphenyl)phenyl]-2-(2-chlorophenyl)-N-(1-hydroxy-2-methylpropan-2-yl)imidazole-4-carboxamide (PubChem CID 59240051) has the molecular formula C27H25Cl2N3O4S and a molecular weight of 558.49 g/mol. Its IUPAC name is 1-[2-chloro-4-(3-methylsulfonylphenyl)phenyl]-2-(2-chlorophenyl)-N-(1-hydroxy-2-methylpropan-2-yl)imidazole-4-carboxamide.

Molecular Properties

Compound Name1-[2-chloro-4-(3-methylsulfonylphenyl)phenyl]-2-(2-chlorophenyl)-N-(1-hydroxy-2-methylpropan-2-yl)imidazole-4-carboxamide
PubChem CID59240051
Molecular FormulaC27H25Cl2N3O4S
Molecular Weight558.49 g/mol
Exact Mass557.09
IUPAC Name1-[2-chloro-4-(3-methylsulfonylphenyl)phenyl]-2-(2-chlorophenyl)-N-(1-hydroxy-2-methylpropan-2-yl)imidazole-4-carboxamide
SMILESCC(C)(CO)NC(=O)c1cn(-c2ccc(-c3cccc(S(C)(=O)=O)c3)cc2Cl)c(-c2ccccc2Cl)n1
InChIInChI=1S/C27H25Cl2N3O4S/c1-27(2,16-33)31-26(34)23-15-32(25(30-23)20-9-4-5-10-21(20)28)24-12-11-18(14-22(24)29)17-7-6-8-19(13-17)37(3,35)36/h4-15,33H,16H2,1-3H3,(H,31,34)
InChIKeyNJFAWZHGWHMVHR-UHFFFAOYSA-N
XLogP5.42
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.49
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-(3-methylsulfonylphenyl)phenyl]-2-(2-chlorophenyl)-N-(1-hydroxy-2-methylpropan-2-yl)imidazole-4-carboxamide?
The IUPAC name of 1-[2-chloro-4-(3-methylsulfonylphenyl)phenyl]-2-(2-chlorophenyl)-N-(1-hydroxy-2-methylpropan-2-yl)imidazole-4-carboxamide (CID 59240051) is 1-[2-chloro-4-(3-methylsulfonylphenyl)phenyl]-2-(2-chlorophenyl)-N-(1-hydroxy-2-methylpropan-2-yl)imidazole-4-carboxamide.
What is the SMILES notation for 1-[2-chloro-4-(3-methylsulfonylphenyl)phenyl]-2-(2-chlorophenyl)-N-(1-hydroxy-2-methylpropan-2-yl)imidazole-4-carboxamide?
The canonical SMILES for 1-[2-chloro-4-(3-methylsulfonylphenyl)phenyl]-2-(2-chlorophenyl)-N-(1-hydroxy-2-methylpropan-2-yl)imidazole-4-carboxamide is CC(C)(CO)NC(=O)c1cn(-c2ccc(-c3cccc(S(C)(=O)=O)c3)cc2Cl)c(-c2ccccc2Cl)n1.
What is the InChIKey of 1-[2-chloro-4-(3-methylsulfonylphenyl)phenyl]-2-(2-chlorophenyl)-N-(1-hydroxy-2-methylpropan-2-yl)imidazole-4-carboxamide?
The InChIKey is NJFAWZHGWHMVHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25Cl2N3O4S/c1-27(2,16-33)31-26(34)23-15-32(25(30-23)20-9-4-5-10-21(20)28)24-12-11-18(14-22(24)29)17-7-6-8-19(13-17)37(3,35)36/h4-15,33H,16H2,1-3H3,(H,31,34).
What are the key properties of 1-[2-chloro-4-(3-methylsulfonylphenyl)phenyl]-2-(2-chlorophenyl)-N-(1-hydroxy-2-methylpropan-2-yl)imidazole-4-carboxamide?
1-[2-chloro-4-(3-methylsulfonylphenyl)phenyl]-2-(2-chlorophenyl)-N-(1-hydroxy-2-methylpropan-2-yl)imidazole-4-carboxamide has a molecular weight of 558.49 g/mol, XLogP of 5.42, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-4-(3-methylsulfonylphenyl)phenyl]-2-(2-chlorophenyl)-N-(1-hydroxy-2-methylpropan-2-yl)imidazole-4-carboxamide is sourced from PubChem (CID 59240051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).