2-[2-[(2,6-dichlorophenyl)methyl]-1-[4-[3-ethylsulfonyl-4-(hydroxymethyl)phenyl]phenyl]imidazol-4-yl]propan-2-ol

C28H28Cl2N2O4S — CID 59251349

IUPAC2-[2-[(2,6-dichlorophenyl)methyl]-1-[4-[3-ethylsulfonyl-4-(hydroxymethyl)phenyl]phenyl]imidazol-4-yl]propan-2-ol
SMILESCCS(=O)(=O)c1cc(-c2ccc(-n3cc(C(C)(C)O)nc3Cc3c(Cl)cccc3Cl)cc2)ccc1CO
InChIInChI=1S/C28H28Cl2N2O4S/c1-4-37(35,36)25-14-19(8-9-20(25)17-33)18-10-12-21(13-11-18)32-16-26(28(2,3)34)31-27(32)15-22-23(29)6-5-7-24(22)30/h5-14,16,33-34H,4,15,17H2,1-3H3
InChIKeyWSAVZWSSLUCZBY-UHFFFAOYSA-N
MW559.52 g/mol
LogP5.95
Rot. Bonds8

About 2-[2-[(2,6-dichlorophenyl)methyl]-1-[4-[3-ethylsulfonyl-4-(hydroxymethyl)phenyl]phenyl]imidazol-4-yl]propan-2-ol

2-[2-[(2,6-dichlorophenyl)methyl]-1-[4-[3-ethylsulfonyl-4-(hydroxymethyl)phenyl]phenyl]imidazol-4-yl]propan-2-ol (PubChem CID 59251349) has the molecular formula C28H28Cl2N2O4S and a molecular weight of 559.52 g/mol. Its IUPAC name is 2-[2-[(2,6-dichlorophenyl)methyl]-1-[4-[3-ethylsulfonyl-4-(hydroxymethyl)phenyl]phenyl]imidazol-4-yl]propan-2-ol.

Molecular Properties

Compound Name2-[2-[(2,6-dichlorophenyl)methyl]-1-[4-[3-ethylsulfonyl-4-(hydroxymethyl)phenyl]phenyl]imidazol-4-yl]propan-2-ol
PubChem CID59251349
Molecular FormulaC28H28Cl2N2O4S
Molecular Weight559.52 g/mol
Exact Mass558.11
IUPAC Name2-[2-[(2,6-dichlorophenyl)methyl]-1-[4-[3-ethylsulfonyl-4-(hydroxymethyl)phenyl]phenyl]imidazol-4-yl]propan-2-ol
SMILESCCS(=O)(=O)c1cc(-c2ccc(-n3cc(C(C)(C)O)nc3Cc3c(Cl)cccc3Cl)cc2)ccc1CO
InChIInChI=1S/C28H28Cl2N2O4S/c1-4-37(35,36)25-14-19(8-9-20(25)17-33)18-10-12-21(13-11-18)32-16-26(28(2,3)34)31-27(32)15-22-23(29)6-5-7-24(22)30/h5-14,16,33-34H,4,15,17H2,1-3H3
InChIKeyWSAVZWSSLUCZBY-UHFFFAOYSA-N
XLogP5.95
TPSA92.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.52
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2,6-dichlorophenyl)methyl]-1-[4-[3-ethylsulfonyl-4-(hydroxymethyl)phenyl]phenyl]imidazol-4-yl]propan-2-ol?
The IUPAC name of 2-[2-[(2,6-dichlorophenyl)methyl]-1-[4-[3-ethylsulfonyl-4-(hydroxymethyl)phenyl]phenyl]imidazol-4-yl]propan-2-ol (CID 59251349) is 2-[2-[(2,6-dichlorophenyl)methyl]-1-[4-[3-ethylsulfonyl-4-(hydroxymethyl)phenyl]phenyl]imidazol-4-yl]propan-2-ol.
What is the SMILES notation for 2-[2-[(2,6-dichlorophenyl)methyl]-1-[4-[3-ethylsulfonyl-4-(hydroxymethyl)phenyl]phenyl]imidazol-4-yl]propan-2-ol?
The canonical SMILES for 2-[2-[(2,6-dichlorophenyl)methyl]-1-[4-[3-ethylsulfonyl-4-(hydroxymethyl)phenyl]phenyl]imidazol-4-yl]propan-2-ol is CCS(=O)(=O)c1cc(-c2ccc(-n3cc(C(C)(C)O)nc3Cc3c(Cl)cccc3Cl)cc2)ccc1CO.
What is the InChIKey of 2-[2-[(2,6-dichlorophenyl)methyl]-1-[4-[3-ethylsulfonyl-4-(hydroxymethyl)phenyl]phenyl]imidazol-4-yl]propan-2-ol?
The InChIKey is WSAVZWSSLUCZBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28Cl2N2O4S/c1-4-37(35,36)25-14-19(8-9-20(25)17-33)18-10-12-21(13-11-18)32-16-26(28(2,3)34)31-27(32)15-22-23(29)6-5-7-24(22)30/h5-14,16,33-34H,4,15,17H2,1-3H3.
What are the key properties of 2-[2-[(2,6-dichlorophenyl)methyl]-1-[4-[3-ethylsulfonyl-4-(hydroxymethyl)phenyl]phenyl]imidazol-4-yl]propan-2-ol?
2-[2-[(2,6-dichlorophenyl)methyl]-1-[4-[3-ethylsulfonyl-4-(hydroxymethyl)phenyl]phenyl]imidazol-4-yl]propan-2-ol has a molecular weight of 559.52 g/mol, XLogP of 5.95, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2,6-dichlorophenyl)methyl]-1-[4-[3-ethylsulfonyl-4-(hydroxymethyl)phenyl]phenyl]imidazol-4-yl]propan-2-ol is sourced from PubChem (CID 59251349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).