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

C27H24Cl3N3O3S — CID 90378010

IUPAC1-[2-chloro-4-(3-methylsulfinylphenyl)phenyl]-2-(2,6-dichlorophenyl)-N-(1-hydroxy-2-methylpropan-2-yl)imidazole-4-carboxamide
SMILESCS(=O)c1cccc(-c2ccc(-n3cc(C(=O)NC(C)(C)CO)nc3-c3c(Cl)cccc3Cl)c(Cl)c2)c1
InChIInChI=1S/C27H24Cl3N3O3S/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)37(3)36/h4-14,34H,15H2,1-3H3,(H,32,35)
InChIKeyKKVRBSGGNBWJTB-UHFFFAOYSA-N
MW576.93 g/mol
LogP6.40
Rot. Bonds7

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

1-[2-chloro-4-(3-methylsulfinylphenyl)phenyl]-2-(2,6-dichlorophenyl)-N-(1-hydroxy-2-methylpropan-2-yl)imidazole-4-carboxamide (PubChem CID 90378010) has the molecular formula C27H24Cl3N3O3S and a molecular weight of 576.93 g/mol. Its IUPAC name is 1-[2-chloro-4-(3-methylsulfinylphenyl)phenyl]-2-(2,6-dichlorophenyl)-N-(1-hydroxy-2-methylpropan-2-yl)imidazole-4-carboxamide.

Molecular Properties

Compound Name1-[2-chloro-4-(3-methylsulfinylphenyl)phenyl]-2-(2,6-dichlorophenyl)-N-(1-hydroxy-2-methylpropan-2-yl)imidazole-4-carboxamide
PubChem CID90378010
Molecular FormulaC27H24Cl3N3O3S
Molecular Weight576.93 g/mol
Exact Mass575.06
IUPAC Name1-[2-chloro-4-(3-methylsulfinylphenyl)phenyl]-2-(2,6-dichlorophenyl)-N-(1-hydroxy-2-methylpropan-2-yl)imidazole-4-carboxamide
SMILESCS(=O)c1cccc(-c2ccc(-n3cc(C(=O)NC(C)(C)CO)nc3-c3c(Cl)cccc3Cl)c(Cl)c2)c1
InChIInChI=1S/C27H24Cl3N3O3S/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)37(3)36/h4-14,34H,15H2,1-3H3,(H,32,35)
InChIKeyKKVRBSGGNBWJTB-UHFFFAOYSA-N
XLogP6.40
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.93
LogP ≤ 56.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-(3-methylsulfinylphenyl)phenyl]-2-(2,6-dichlorophenyl)-N-(1-hydroxy-2-methylpropan-2-yl)imidazole-4-carboxamide?
The IUPAC name of 1-[2-chloro-4-(3-methylsulfinylphenyl)phenyl]-2-(2,6-dichlorophenyl)-N-(1-hydroxy-2-methylpropan-2-yl)imidazole-4-carboxamide (CID 90378010) is 1-[2-chloro-4-(3-methylsulfinylphenyl)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-methylsulfinylphenyl)phenyl]-2-(2,6-dichlorophenyl)-N-(1-hydroxy-2-methylpropan-2-yl)imidazole-4-carboxamide?
The canonical SMILES for 1-[2-chloro-4-(3-methylsulfinylphenyl)phenyl]-2-(2,6-dichlorophenyl)-N-(1-hydroxy-2-methylpropan-2-yl)imidazole-4-carboxamide is CS(=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-methylsulfinylphenyl)phenyl]-2-(2,6-dichlorophenyl)-N-(1-hydroxy-2-methylpropan-2-yl)imidazole-4-carboxamide?
The InChIKey is KKVRBSGGNBWJTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24Cl3N3O3S/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)37(3)36/h4-14,34H,15H2,1-3H3,(H,32,35).
What are the key properties of 1-[2-chloro-4-(3-methylsulfinylphenyl)phenyl]-2-(2,6-dichlorophenyl)-N-(1-hydroxy-2-methylpropan-2-yl)imidazole-4-carboxamide?
1-[2-chloro-4-(3-methylsulfinylphenyl)phenyl]-2-(2,6-dichlorophenyl)-N-(1-hydroxy-2-methylpropan-2-yl)imidazole-4-carboxamide has a molecular weight of 576.93 g/mol, XLogP of 6.40, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-4-(3-methylsulfinylphenyl)phenyl]-2-(2,6-dichlorophenyl)-N-(1-hydroxy-2-methylpropan-2-yl)imidazole-4-carboxamide is sourced from PubChem (CID 90378010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).