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

C28H26Cl3N3O4S — CID 59251422

IUPAC1-[2-chloro-4-(3-ethylsulfonylphenyl)phenyl]-2-(2,6-dichlorophenyl)-N-(1-hydroxy-2-methylpropan-2-yl)imidazole-4-carboxamide
SMILESCCS(=O)(=O)c1cccc(-c2ccc(-n3cc(C(=O)NC(C)(C)CO)nc3-c3c(Cl)cccc3Cl)c(Cl)c2)c1
InChIInChI=1S/C28H26Cl3N3O4S/c1-4-39(37,38)19-8-5-7-17(13-19)18-11-12-24(22(31)14-18)34-15-23(27(36)33-28(2,3)16-35)32-26(34)25-20(29)9-6-10-21(25)30/h5-15,35H,4,16H2,1-3H3,(H,33,36)
InChIKeyCCYCPKFPWCLVRN-UHFFFAOYSA-N
MW606.96 g/mol
LogP6.46
Rot. Bonds8

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

1-[2-chloro-4-(3-ethylsulfonylphenyl)phenyl]-2-(2,6-dichlorophenyl)-N-(1-hydroxy-2-methylpropan-2-yl)imidazole-4-carboxamide (PubChem CID 59251422) has the molecular formula C28H26Cl3N3O4S and a molecular weight of 606.96 g/mol. Its IUPAC name is 1-[2-chloro-4-(3-ethylsulfonylphenyl)phenyl]-2-(2,6-dichlorophenyl)-N-(1-hydroxy-2-methylpropan-2-yl)imidazole-4-carboxamide.

Molecular Properties

Compound Name1-[2-chloro-4-(3-ethylsulfonylphenyl)phenyl]-2-(2,6-dichlorophenyl)-N-(1-hydroxy-2-methylpropan-2-yl)imidazole-4-carboxamide
PubChem CID59251422
Molecular FormulaC28H26Cl3N3O4S
Molecular Weight606.96 g/mol
Exact Mass605.07
IUPAC Name1-[2-chloro-4-(3-ethylsulfonylphenyl)phenyl]-2-(2,6-dichlorophenyl)-N-(1-hydroxy-2-methylpropan-2-yl)imidazole-4-carboxamide
SMILESCCS(=O)(=O)c1cccc(-c2ccc(-n3cc(C(=O)NC(C)(C)CO)nc3-c3c(Cl)cccc3Cl)c(Cl)c2)c1
InChIInChI=1S/C28H26Cl3N3O4S/c1-4-39(37,38)19-8-5-7-17(13-19)18-11-12-24(22(31)14-18)34-15-23(27(36)33-28(2,3)16-35)32-26(34)25-20(29)9-6-10-21(25)30/h5-15,35H,4,16H2,1-3H3,(H,33,36)
InChIKeyCCYCPKFPWCLVRN-UHFFFAOYSA-N
XLogP6.46
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.96
LogP ≤ 56.46
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-ethylsulfonylphenyl)phenyl]-2-(2,6-dichlorophenyl)-N-(1-hydroxy-2-methylpropan-2-yl)imidazole-4-carboxamide?
The IUPAC name of 1-[2-chloro-4-(3-ethylsulfonylphenyl)phenyl]-2-(2,6-dichlorophenyl)-N-(1-hydroxy-2-methylpropan-2-yl)imidazole-4-carboxamide (CID 59251422) is 1-[2-chloro-4-(3-ethylsulfonylphenyl)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-ethylsulfonylphenyl)phenyl]-2-(2,6-dichlorophenyl)-N-(1-hydroxy-2-methylpropan-2-yl)imidazole-4-carboxamide?
The canonical SMILES for 1-[2-chloro-4-(3-ethylsulfonylphenyl)phenyl]-2-(2,6-dichlorophenyl)-N-(1-hydroxy-2-methylpropan-2-yl)imidazole-4-carboxamide is CCS(=O)(=O)c1cccc(-c2ccc(-n3cc(C(=O)NC(C)(C)CO)nc3-c3c(Cl)cccc3Cl)c(Cl)c2)c1.
What is the InChIKey of 1-[2-chloro-4-(3-ethylsulfonylphenyl)phenyl]-2-(2,6-dichlorophenyl)-N-(1-hydroxy-2-methylpropan-2-yl)imidazole-4-carboxamide?
The InChIKey is CCYCPKFPWCLVRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26Cl3N3O4S/c1-4-39(37,38)19-8-5-7-17(13-19)18-11-12-24(22(31)14-18)34-15-23(27(36)33-28(2,3)16-35)32-26(34)25-20(29)9-6-10-21(25)30/h5-15,35H,4,16H2,1-3H3,(H,33,36).
What are the key properties of 1-[2-chloro-4-(3-ethylsulfonylphenyl)phenyl]-2-(2,6-dichlorophenyl)-N-(1-hydroxy-2-methylpropan-2-yl)imidazole-4-carboxamide?
1-[2-chloro-4-(3-ethylsulfonylphenyl)phenyl]-2-(2,6-dichlorophenyl)-N-(1-hydroxy-2-methylpropan-2-yl)imidazole-4-carboxamide has a molecular weight of 606.96 g/mol, XLogP of 6.46, 8 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-ethylsulfonylphenyl)phenyl]-2-(2,6-dichlorophenyl)-N-(1-hydroxy-2-methylpropan-2-yl)imidazole-4-carboxamide is sourced from PubChem (CID 59251422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).