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

C25H20Cl3N3O4S — CID 59240230

IUPAC1-[2-chloro-4-(3-methylsulfonylphenyl)phenyl]-2-(2,6-dichlorophenyl)-N-(2-hydroxyethyl)imidazole-4-carboxamide
SMILESCS(=O)(=O)c1cccc(-c2ccc(-n3cc(C(=O)NCCO)nc3-c3c(Cl)cccc3Cl)c(Cl)c2)c1
InChIInChI=1S/C25H20Cl3N3O4S/c1-36(34,35)17-5-2-4-15(12-17)16-8-9-22(20(28)13-16)31-14-21(25(33)29-10-11-32)30-24(31)23-18(26)6-3-7-19(23)27/h2-9,12-14,32H,10-11H2,1H3,(H,29,33)
InChIKeySCZBPMZMTBUYGF-UHFFFAOYSA-N
MW564.88 g/mol
LogP5.29
Rot. Bonds7

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

1-[2-chloro-4-(3-methylsulfonylphenyl)phenyl]-2-(2,6-dichlorophenyl)-N-(2-hydroxyethyl)imidazole-4-carboxamide (PubChem CID 59240230) has the molecular formula C25H20Cl3N3O4S and a molecular weight of 564.88 g/mol. Its IUPAC name is 1-[2-chloro-4-(3-methylsulfonylphenyl)phenyl]-2-(2,6-dichlorophenyl)-N-(2-hydroxyethyl)imidazole-4-carboxamide.

Molecular Properties

Compound Name1-[2-chloro-4-(3-methylsulfonylphenyl)phenyl]-2-(2,6-dichlorophenyl)-N-(2-hydroxyethyl)imidazole-4-carboxamide
PubChem CID59240230
Molecular FormulaC25H20Cl3N3O4S
Molecular Weight564.88 g/mol
Exact Mass563.02
IUPAC Name1-[2-chloro-4-(3-methylsulfonylphenyl)phenyl]-2-(2,6-dichlorophenyl)-N-(2-hydroxyethyl)imidazole-4-carboxamide
SMILESCS(=O)(=O)c1cccc(-c2ccc(-n3cc(C(=O)NCCO)nc3-c3c(Cl)cccc3Cl)c(Cl)c2)c1
InChIInChI=1S/C25H20Cl3N3O4S/c1-36(34,35)17-5-2-4-15(12-17)16-8-9-22(20(28)13-16)31-14-21(25(33)29-10-11-32)30-24(31)23-18(26)6-3-7-19(23)27/h2-9,12-14,32H,10-11H2,1H3,(H,29,33)
InChIKeySCZBPMZMTBUYGF-UHFFFAOYSA-N
XLogP5.29
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.88
LogP ≤ 55.29
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-(2-hydroxyethyl)imidazole-4-carboxamide?
The IUPAC name of 1-[2-chloro-4-(3-methylsulfonylphenyl)phenyl]-2-(2,6-dichlorophenyl)-N-(2-hydroxyethyl)imidazole-4-carboxamide (CID 59240230) is 1-[2-chloro-4-(3-methylsulfonylphenyl)phenyl]-2-(2,6-dichlorophenyl)-N-(2-hydroxyethyl)imidazole-4-carboxamide.
What is the SMILES notation for 1-[2-chloro-4-(3-methylsulfonylphenyl)phenyl]-2-(2,6-dichlorophenyl)-N-(2-hydroxyethyl)imidazole-4-carboxamide?
The canonical SMILES for 1-[2-chloro-4-(3-methylsulfonylphenyl)phenyl]-2-(2,6-dichlorophenyl)-N-(2-hydroxyethyl)imidazole-4-carboxamide is CS(=O)(=O)c1cccc(-c2ccc(-n3cc(C(=O)NCCO)nc3-c3c(Cl)cccc3Cl)c(Cl)c2)c1.
What is the InChIKey of 1-[2-chloro-4-(3-methylsulfonylphenyl)phenyl]-2-(2,6-dichlorophenyl)-N-(2-hydroxyethyl)imidazole-4-carboxamide?
The InChIKey is SCZBPMZMTBUYGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20Cl3N3O4S/c1-36(34,35)17-5-2-4-15(12-17)16-8-9-22(20(28)13-16)31-14-21(25(33)29-10-11-32)30-24(31)23-18(26)6-3-7-19(23)27/h2-9,12-14,32H,10-11H2,1H3,(H,29,33).
What are the key properties of 1-[2-chloro-4-(3-methylsulfonylphenyl)phenyl]-2-(2,6-dichlorophenyl)-N-(2-hydroxyethyl)imidazole-4-carboxamide?
1-[2-chloro-4-(3-methylsulfonylphenyl)phenyl]-2-(2,6-dichlorophenyl)-N-(2-hydroxyethyl)imidazole-4-carboxamide has a molecular weight of 564.88 g/mol, XLogP of 5.29, 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-(2-hydroxyethyl)imidazole-4-carboxamide is sourced from PubChem (CID 59240230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).