1-[2-chloro-4-(3-methylsulfonylphenyl)phenyl]-2-(2,6-dichlorophenyl)-N-(1-hydroxy-2-methylpropan-2-yl)imidazole-4-carboxamide

C27H24Cl3N3O4S — CID 59240454

IUPAC1-[2-chloro-4-(3-methylsulfonylphenyl)phenyl]-2-(2,6-dichlorophenyl)-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(-c2c(Cl)cccc2Cl)n1
InChIInChI=1S/C27H24Cl3N3O4S/c1-27(2,15-34)32-26(35)22-14-33(25(31-22)24-19(28)8-5-9-20(24)29)23-11-10-17(13-21(23)30)16-6-4-7-18(12-16)38(3,36)37/h4-14,34H,15H2,1-3H3,(H,32,35)
InChIKeyCKWILALKESKLMG-UHFFFAOYSA-N
MW592.93 g/mol
LogP6.07
Rot. Bonds7

About 1-[2-chloro-4-(3-methylsulfonylphenyl)phenyl]-2-(2,6-dichlorophenyl)-N-(1-hydroxy-2-methylpropan-2-yl)imidazole-4-carboxamide

1-[2-chloro-4-(3-methylsulfonylphenyl)phenyl]-2-(2,6-dichlorophenyl)-N-(1-hydroxy-2-methylpropan-2-yl)imidazole-4-carboxamide (PubChem CID 59240454) has the molecular formula C27H24Cl3N3O4S and a molecular weight of 592.93 g/mol. Its IUPAC name is 1-[2-chloro-4-(3-methylsulfonylphenyl)phenyl]-2-(2,6-dichlorophenyl)-N-(1-hydroxy-2-methylpropan-2-yl)imidazole-4-carboxamide.

Molecular Properties

Compound Name1-[2-chloro-4-(3-methylsulfonylphenyl)phenyl]-2-(2,6-dichlorophenyl)-N-(1-hydroxy-2-methylpropan-2-yl)imidazole-4-carboxamide
PubChem CID59240454
Molecular FormulaC27H24Cl3N3O4S
Molecular Weight592.93 g/mol
Exact Mass591.06
IUPAC Name1-[2-chloro-4-(3-methylsulfonylphenyl)phenyl]-2-(2,6-dichlorophenyl)-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(-c2c(Cl)cccc2Cl)n1
InChIInChI=1S/C27H24Cl3N3O4S/c1-27(2,15-34)32-26(35)22-14-33(25(31-22)24-19(28)8-5-9-20(24)29)23-11-10-17(13-21(23)30)16-6-4-7-18(12-16)38(3,36)37/h4-14,34H,15H2,1-3H3,(H,32,35)
InChIKeyCKWILALKESKLMG-UHFFFAOYSA-N
XLogP6.07
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.93
LogP ≤ 56.07
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-(2,6-dichlorophenyl)-N-(1-hydroxy-2-methylpropan-2-yl)imidazole-4-carboxamide?
The IUPAC name of 1-[2-chloro-4-(3-methylsulfonylphenyl)phenyl]-2-(2,6-dichlorophenyl)-N-(1-hydroxy-2-methylpropan-2-yl)imidazole-4-carboxamide (CID 59240454) is 1-[2-chloro-4-(3-methylsulfonylphenyl)phenyl]-2-(2,6-dichlorophenyl)-N-(1-hydroxy-2-methylpropan-2-yl)imidazole-4-carboxamide.
What is the SMILES notation for 1-[2-chloro-4-(3-methylsulfonylphenyl)phenyl]-2-(2,6-dichlorophenyl)-N-(1-hydroxy-2-methylpropan-2-yl)imidazole-4-carboxamide?
The canonical SMILES for 1-[2-chloro-4-(3-methylsulfonylphenyl)phenyl]-2-(2,6-dichlorophenyl)-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(-c2c(Cl)cccc2Cl)n1.
What is the InChIKey of 1-[2-chloro-4-(3-methylsulfonylphenyl)phenyl]-2-(2,6-dichlorophenyl)-N-(1-hydroxy-2-methylpropan-2-yl)imidazole-4-carboxamide?
The InChIKey is CKWILALKESKLMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24Cl3N3O4S/c1-27(2,15-34)32-26(35)22-14-33(25(31-22)24-19(28)8-5-9-20(24)29)23-11-10-17(13-21(23)30)16-6-4-7-18(12-16)38(3,36)37/h4-14,34H,15H2,1-3H3,(H,32,35).
What are the key properties of 1-[2-chloro-4-(3-methylsulfonylphenyl)phenyl]-2-(2,6-dichlorophenyl)-N-(1-hydroxy-2-methylpropan-2-yl)imidazole-4-carboxamide?
1-[2-chloro-4-(3-methylsulfonylphenyl)phenyl]-2-(2,6-dichlorophenyl)-N-(1-hydroxy-2-methylpropan-2-yl)imidazole-4-carboxamide has a molecular weight of 592.93 g/mol, XLogP of 6.07, 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-(2,6-dichlorophenyl)-N-(1-hydroxy-2-methylpropan-2-yl)imidazole-4-carboxamide is sourced from PubChem (CID 59240454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).