4-[[5-[[(5S)-3-[(3-chlorophenyl)methyl]-5-(2-methylsulfonylethyl)-2-oxoimidazolidin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile;hydrochloride

C25H27Cl2N5O3S — CID 70199112

IUPAC4-[[5-[[(5S)-3-[(3-chlorophenyl)methyl]-5-(2-methylsulfonylethyl)-2-oxoimidazolidin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile;hydrochloride
SMILESCS(=O)(=O)CC[C@H]1CN(Cc2cccc(Cl)c2)C(=O)N1Cc1cncn1Cc1ccc(C#N)cc1.Cl
InChIInChI=1S/C25H26ClN5O3S.ClH/c1-35(33,34)10-9-23-16-29(15-21-3-2-4-22(26)11-21)25(32)31(23)17-24-13-28-18-30(24)14-20-7-5-19(12-27)6-8-20;/h2-8,11,13,18,23H,9-10,14-17H2,1H3;1H/t23-;/m0./s1
InChIKeyIKENPXLFIIKTOV-BQAIUKQQSA-N
MW548.50 g/mol
LogP4.12
Rot. Bonds9

About 4-[[5-[[(5S)-3-[(3-chlorophenyl)methyl]-5-(2-methylsulfonylethyl)-2-oxoimidazolidin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile;hydrochloride

4-[[5-[[(5S)-3-[(3-chlorophenyl)methyl]-5-(2-methylsulfonylethyl)-2-oxoimidazolidin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile;hydrochloride (PubChem CID 70199112) has the molecular formula C25H27Cl2N5O3S and a molecular weight of 548.50 g/mol. Its IUPAC name is 4-[[5-[[(5S)-3-[(3-chlorophenyl)methyl]-5-(2-methylsulfonylethyl)-2-oxoimidazolidin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile;hydrochloride.

Molecular Properties

Compound Name4-[[5-[[(5S)-3-[(3-chlorophenyl)methyl]-5-(2-methylsulfonylethyl)-2-oxoimidazolidin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile;hydrochloride
PubChem CID70199112
Molecular FormulaC25H27Cl2N5O3S
Molecular Weight548.50 g/mol
Exact Mass547.12
IUPAC Name4-[[5-[[(5S)-3-[(3-chlorophenyl)methyl]-5-(2-methylsulfonylethyl)-2-oxoimidazolidin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile;hydrochloride
SMILESCS(=O)(=O)CC[C@H]1CN(Cc2cccc(Cl)c2)C(=O)N1Cc1cncn1Cc1ccc(C#N)cc1.Cl
InChIInChI=1S/C25H26ClN5O3S.ClH/c1-35(33,34)10-9-23-16-29(15-21-3-2-4-22(26)11-21)25(32)31(23)17-24-13-28-18-30(24)14-20-7-5-19(12-27)6-8-20;/h2-8,11,13,18,23H,9-10,14-17H2,1H3;1H/t23-;/m0./s1
InChIKeyIKENPXLFIIKTOV-BQAIUKQQSA-N
XLogP4.12
TPSA99.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.50
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[[5-[[(5S)-3-[(3-chlorophenyl)methyl]-5-(2-methylsulfonylethyl)-2-oxoimidazolidin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[[(5S)-3-[(3-chlorophenyl)methyl]-5-(2-methylsulfonylethyl)-2-oxoimidazolidin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile;hydrochloride?
The IUPAC name of 4-[[5-[[(5S)-3-[(3-chlorophenyl)methyl]-5-(2-methylsulfonylethyl)-2-oxoimidazolidin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile;hydrochloride (CID 70199112) is 4-[[5-[[(5S)-3-[(3-chlorophenyl)methyl]-5-(2-methylsulfonylethyl)-2-oxoimidazolidin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile;hydrochloride.
What is the SMILES notation for 4-[[5-[[(5S)-3-[(3-chlorophenyl)methyl]-5-(2-methylsulfonylethyl)-2-oxoimidazolidin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile;hydrochloride?
The canonical SMILES for 4-[[5-[[(5S)-3-[(3-chlorophenyl)methyl]-5-(2-methylsulfonylethyl)-2-oxoimidazolidin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile;hydrochloride is CS(=O)(=O)CC[C@H]1CN(Cc2cccc(Cl)c2)C(=O)N1Cc1cncn1Cc1ccc(C#N)cc1.Cl.
What is the InChIKey of 4-[[5-[[(5S)-3-[(3-chlorophenyl)methyl]-5-(2-methylsulfonylethyl)-2-oxoimidazolidin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile;hydrochloride?
The InChIKey is IKENPXLFIIKTOV-BQAIUKQQSA-N. The full InChI is InChI=1S/C25H26ClN5O3S.ClH/c1-35(33,34)10-9-23-16-29(15-21-3-2-4-22(26)11-21)25(32)31(23)17-24-13-28-18-30(24)14-20-7-5-19(12-27)6-8-20;/h2-8,11,13,18,23H,9-10,14-17H2,1H3;1H/t23-;/m0./s1.
What are the key properties of 4-[[5-[[(5S)-3-[(3-chlorophenyl)methyl]-5-(2-methylsulfonylethyl)-2-oxoimidazolidin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile;hydrochloride?
4-[[5-[[(5S)-3-[(3-chlorophenyl)methyl]-5-(2-methylsulfonylethyl)-2-oxoimidazolidin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile;hydrochloride has a molecular weight of 548.50 g/mol, XLogP of 4.12, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[[(5S)-3-[(3-chlorophenyl)methyl]-5-(2-methylsulfonylethyl)-2-oxoimidazolidin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile;hydrochloride is sourced from PubChem (CID 70199112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).