4-[(3-methylimidazol-4-yl)-[(4-methylsulfonylphenyl)methoxy]methyl]-2-(2-methylphenyl)benzonitrile;hydrochloride

C27H26ClN3O3S — CID 70133399

IUPAC4-[(3-methylimidazol-4-yl)-[(4-methylsulfonylphenyl)methoxy]methyl]-2-(2-methylphenyl)benzonitrile;hydrochloride
SMILESCc1ccccc1-c1cc(C(OCc2ccc(S(C)(=O)=O)cc2)c2cncn2C)ccc1C#N.Cl
InChIInChI=1S/C27H25N3O3S.ClH/c1-19-6-4-5-7-24(19)25-14-21(10-11-22(25)15-28)27(26-16-29-18-30(26)2)33-17-20-8-12-23(13-9-20)34(3,31)32;/h4-14,16,18,27H,17H2,1-3H3;1H
InChIKeyYXDSRIHQLDSYCB-UHFFFAOYSA-N
MW508.04 g/mol
LogP5.40
Rot. Bonds7

About 4-[(3-methylimidazol-4-yl)-[(4-methylsulfonylphenyl)methoxy]methyl]-2-(2-methylphenyl)benzonitrile;hydrochloride

4-[(3-methylimidazol-4-yl)-[(4-methylsulfonylphenyl)methoxy]methyl]-2-(2-methylphenyl)benzonitrile;hydrochloride (PubChem CID 70133399) has the molecular formula C27H26ClN3O3S and a molecular weight of 508.04 g/mol. Its IUPAC name is 4-[(3-methylimidazol-4-yl)-[(4-methylsulfonylphenyl)methoxy]methyl]-2-(2-methylphenyl)benzonitrile;hydrochloride.

Molecular Properties

Compound Name4-[(3-methylimidazol-4-yl)-[(4-methylsulfonylphenyl)methoxy]methyl]-2-(2-methylphenyl)benzonitrile;hydrochloride
PubChem CID70133399
Molecular FormulaC27H26ClN3O3S
Molecular Weight508.04 g/mol
Exact Mass507.14
IUPAC Name4-[(3-methylimidazol-4-yl)-[(4-methylsulfonylphenyl)methoxy]methyl]-2-(2-methylphenyl)benzonitrile;hydrochloride
SMILESCc1ccccc1-c1cc(C(OCc2ccc(S(C)(=O)=O)cc2)c2cncn2C)ccc1C#N.Cl
InChIInChI=1S/C27H25N3O3S.ClH/c1-19-6-4-5-7-24(19)25-14-21(10-11-22(25)15-28)27(26-16-29-18-30(26)2)33-17-20-8-12-23(13-9-20)34(3,31)32;/h4-14,16,18,27H,17H2,1-3H3;1H
InChIKeyYXDSRIHQLDSYCB-UHFFFAOYSA-N
XLogP5.40
TPSA84.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.04
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-methylimidazol-4-yl)-[(4-methylsulfonylphenyl)methoxy]methyl]-2-(2-methylphenyl)benzonitrile;hydrochloride?
The IUPAC name of 4-[(3-methylimidazol-4-yl)-[(4-methylsulfonylphenyl)methoxy]methyl]-2-(2-methylphenyl)benzonitrile;hydrochloride (CID 70133399) is 4-[(3-methylimidazol-4-yl)-[(4-methylsulfonylphenyl)methoxy]methyl]-2-(2-methylphenyl)benzonitrile;hydrochloride.
What is the SMILES notation for 4-[(3-methylimidazol-4-yl)-[(4-methylsulfonylphenyl)methoxy]methyl]-2-(2-methylphenyl)benzonitrile;hydrochloride?
The canonical SMILES for 4-[(3-methylimidazol-4-yl)-[(4-methylsulfonylphenyl)methoxy]methyl]-2-(2-methylphenyl)benzonitrile;hydrochloride is Cc1ccccc1-c1cc(C(OCc2ccc(S(C)(=O)=O)cc2)c2cncn2C)ccc1C#N.Cl.
What is the InChIKey of 4-[(3-methylimidazol-4-yl)-[(4-methylsulfonylphenyl)methoxy]methyl]-2-(2-methylphenyl)benzonitrile;hydrochloride?
The InChIKey is YXDSRIHQLDSYCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O3S.ClH/c1-19-6-4-5-7-24(19)25-14-21(10-11-22(25)15-28)27(26-16-29-18-30(26)2)33-17-20-8-12-23(13-9-20)34(3,31)32;/h4-14,16,18,27H,17H2,1-3H3;1H.
What are the key properties of 4-[(3-methylimidazol-4-yl)-[(4-methylsulfonylphenyl)methoxy]methyl]-2-(2-methylphenyl)benzonitrile;hydrochloride?
4-[(3-methylimidazol-4-yl)-[(4-methylsulfonylphenyl)methoxy]methyl]-2-(2-methylphenyl)benzonitrile;hydrochloride has a molecular weight of 508.04 g/mol, XLogP of 5.40, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methylimidazol-4-yl)-[(4-methylsulfonylphenyl)methoxy]methyl]-2-(2-methylphenyl)benzonitrile;hydrochloride is sourced from PubChem (CID 70133399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).