1-[2-(4-chlorophenyl)-5-hydroxy-3-(4-methylsulfonylphenyl)-4H-imidazol-5-yl]heptan-1-one

C23H27ClN2O4S — CID 22998051

IUPAC1-[2-(4-chlorophenyl)-5-hydroxy-3-(4-methylsulfonylphenyl)-4H-imidazol-5-yl]heptan-1-one
SMILESCCCCCCC(=O)C1(O)CN(c2ccc(S(C)(=O)=O)cc2)C(c2ccc(Cl)cc2)=N1
InChIInChI=1S/C23H27ClN2O4S/c1-3-4-5-6-7-21(27)23(28)16-26(19-12-14-20(15-13-19)31(2,29)30)22(25-23)17-8-10-18(24)11-9-17/h8-15,28H,3-7,16H2,1-2H3
InChIKeyHHIVNBVLHWNACU-UHFFFAOYSA-N
MW463.00 g/mol
LogP4.24
Rot. Bonds9

About 1-[2-(4-chlorophenyl)-5-hydroxy-3-(4-methylsulfonylphenyl)-4H-imidazol-5-yl]heptan-1-one

1-[2-(4-chlorophenyl)-5-hydroxy-3-(4-methylsulfonylphenyl)-4H-imidazol-5-yl]heptan-1-one (PubChem CID 22998051) has the molecular formula C23H27ClN2O4S and a molecular weight of 463.00 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)-5-hydroxy-3-(4-methylsulfonylphenyl)-4H-imidazol-5-yl]heptan-1-one.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)-5-hydroxy-3-(4-methylsulfonylphenyl)-4H-imidazol-5-yl]heptan-1-one
PubChem CID22998051
Molecular FormulaC23H27ClN2O4S
Molecular Weight463.00 g/mol
Exact Mass462.14
IUPAC Name1-[2-(4-chlorophenyl)-5-hydroxy-3-(4-methylsulfonylphenyl)-4H-imidazol-5-yl]heptan-1-one
SMILESCCCCCCC(=O)C1(O)CN(c2ccc(S(C)(=O)=O)cc2)C(c2ccc(Cl)cc2)=N1
InChIInChI=1S/C23H27ClN2O4S/c1-3-4-5-6-7-21(27)23(28)16-26(19-12-14-20(15-13-19)31(2,29)30)22(25-23)17-8-10-18(24)11-9-17/h8-15,28H,3-7,16H2,1-2H3
InChIKeyHHIVNBVLHWNACU-UHFFFAOYSA-N
XLogP4.24
TPSA87.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.00
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-[(4-chlorophenoxy)methyl]-3-(4-chlorophenyl)-2-(4-methylsulfonylphenyl)-4H-imidazol-5-ol
CID 22997878
4-[5-benzoyl-2-(4-chlorophenyl)-5-hydroxy-4H-imidazol-3-yl]benzenesulfonamide
CID 22998229
4-[3-(4-chlorophenyl)-5-ethyl-5-hydroxy-4H-imidazol-2-yl]benzenesulfonamide
CID 22997777
2-(4-chlorophenyl)-5,5-bis(4-methoxyphenyl)-3-(4-methylsulfonylphenyl)-4H-imidazole
CID 22998078
2-(4-ethylphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-4H-imidazol-5-ol
CID 22998091
2-(3-chloro-4-methylsulfanylphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-4H-imidazol-5-ol
CID 10742801
1-(4-methylsulfonylphenyl)octan-1-one
CID 86016646
2-(3-fluoro-4-methoxyphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-4H-imidazol-5-ol
CID 10788846
4-butoxy-2-(4-chlorophenyl)-1-(4-methylsulfonylphenyl)imidazole
CID 22998175
5-(4-bromophenyl)-3-(2-chlorophenyl)-2-(4-methylsulfonylphenyl)-4H-imidazol-5-ol
CID 67636123
2-(1,3-benzodioxol-5-yl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-4H-imidazol-5-ol
CID 10598616
ethyl 3-(2,4-dichlorophenyl)-5-hydroxy-2-(4-methylphenyl)-4H-imidazole-5-carboxylate
CID 11773769

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenyl)-5-hydroxy-3-(4-methylsulfonylphenyl)-4H-imidazol-5-yl]heptan-1-one?
The IUPAC name of 1-[2-(4-chlorophenyl)-5-hydroxy-3-(4-methylsulfonylphenyl)-4H-imidazol-5-yl]heptan-1-one (CID 22998051) is 1-[2-(4-chlorophenyl)-5-hydroxy-3-(4-methylsulfonylphenyl)-4H-imidazol-5-yl]heptan-1-one.
What is the SMILES notation for 1-[2-(4-chlorophenyl)-5-hydroxy-3-(4-methylsulfonylphenyl)-4H-imidazol-5-yl]heptan-1-one?
The canonical SMILES for 1-[2-(4-chlorophenyl)-5-hydroxy-3-(4-methylsulfonylphenyl)-4H-imidazol-5-yl]heptan-1-one is CCCCCCC(=O)C1(O)CN(c2ccc(S(C)(=O)=O)cc2)C(c2ccc(Cl)cc2)=N1.
What is the InChIKey of 1-[2-(4-chlorophenyl)-5-hydroxy-3-(4-methylsulfonylphenyl)-4H-imidazol-5-yl]heptan-1-one?
The InChIKey is HHIVNBVLHWNACU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN2O4S/c1-3-4-5-6-7-21(27)23(28)16-26(19-12-14-20(15-13-19)31(2,29)30)22(25-23)17-8-10-18(24)11-9-17/h8-15,28H,3-7,16H2,1-2H3.
What are the key properties of 1-[2-(4-chlorophenyl)-5-hydroxy-3-(4-methylsulfonylphenyl)-4H-imidazol-5-yl]heptan-1-one?
1-[2-(4-chlorophenyl)-5-hydroxy-3-(4-methylsulfonylphenyl)-4H-imidazol-5-yl]heptan-1-one has a molecular weight of 463.00 g/mol, XLogP of 4.24, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenyl)-5-hydroxy-3-(4-methylsulfonylphenyl)-4H-imidazol-5-yl]heptan-1-one is sourced from PubChem (CID 22998051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).