3-methyl-4-[(3S)-3-methyl-4-(quinoline-7-carbonyl)piperazin-1-yl]sulfonylbenzonitrile;hydrochloride

C23H23ClN4O3S — CID 90450398

IUPAC3-methyl-4-[(3S)-3-methyl-4-(quinoline-7-carbonyl)piperazin-1-yl]sulfonylbenzonitrile;hydrochloride
SMILESCc1cc(C#N)ccc1S(=O)(=O)N1CCN(C(=O)c2ccc3cccnc3c2)[C@@H](C)C1.Cl
InChIInChI=1S/C23H22N4O3S.ClH/c1-16-12-18(14-24)5-8-22(16)31(29,30)26-10-11-27(17(2)15-26)23(28)20-7-6-19-4-3-9-25-21(19)13-20;/h3-9,12-13,17H,10-11,15H2,1-2H3;1H/t17-;/m0./s1
InChIKeyDOFIFQRKONDBHW-LMOVPXPDSA-N
MW470.98 g/mol
LogP3.37
Rot. Bonds3

About 3-methyl-4-[(3S)-3-methyl-4-(quinoline-7-carbonyl)piperazin-1-yl]sulfonylbenzonitrile;hydrochloride

3-methyl-4-[(3S)-3-methyl-4-(quinoline-7-carbonyl)piperazin-1-yl]sulfonylbenzonitrile;hydrochloride (PubChem CID 90450398) has the molecular formula C23H23ClN4O3S and a molecular weight of 470.98 g/mol. Its IUPAC name is 3-methyl-4-[(3S)-3-methyl-4-(quinoline-7-carbonyl)piperazin-1-yl]sulfonylbenzonitrile;hydrochloride.

Molecular Properties

Compound Name3-methyl-4-[(3S)-3-methyl-4-(quinoline-7-carbonyl)piperazin-1-yl]sulfonylbenzonitrile;hydrochloride
PubChem CID90450398
Molecular FormulaC23H23ClN4O3S
Molecular Weight470.98 g/mol
Exact Mass470.12
IUPAC Name3-methyl-4-[(3S)-3-methyl-4-(quinoline-7-carbonyl)piperazin-1-yl]sulfonylbenzonitrile;hydrochloride
SMILESCc1cc(C#N)ccc1S(=O)(=O)N1CCN(C(=O)c2ccc3cccnc3c2)[C@@H](C)C1.Cl
InChIInChI=1S/C23H22N4O3S.ClH/c1-16-12-18(14-24)5-8-22(16)31(29,30)26-10-11-27(17(2)15-26)23(28)20-7-6-19-4-3-9-25-21(19)13-20;/h3-9,12-13,17H,10-11,15H2,1-2H3;1H/t17-;/m0./s1
InChIKeyDOFIFQRKONDBHW-LMOVPXPDSA-N
XLogP3.37
TPSA94.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.98
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-methyl-4-[(3S)-3-methyl-4-(quinoline-7-carbonyl)piperazin-1-yl]sulfonylbenzonitrile;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[(3S)-3-methyl-4-(quinoline-7-carbonyl)piperazin-1-yl]sulfonylbenzonitrile;hydrochloride?
The IUPAC name of 3-methyl-4-[(3S)-3-methyl-4-(quinoline-7-carbonyl)piperazin-1-yl]sulfonylbenzonitrile;hydrochloride (CID 90450398) is 3-methyl-4-[(3S)-3-methyl-4-(quinoline-7-carbonyl)piperazin-1-yl]sulfonylbenzonitrile;hydrochloride.
What is the SMILES notation for 3-methyl-4-[(3S)-3-methyl-4-(quinoline-7-carbonyl)piperazin-1-yl]sulfonylbenzonitrile;hydrochloride?
The canonical SMILES for 3-methyl-4-[(3S)-3-methyl-4-(quinoline-7-carbonyl)piperazin-1-yl]sulfonylbenzonitrile;hydrochloride is Cc1cc(C#N)ccc1S(=O)(=O)N1CCN(C(=O)c2ccc3cccnc3c2)[C@@H](C)C1.Cl.
What is the InChIKey of 3-methyl-4-[(3S)-3-methyl-4-(quinoline-7-carbonyl)piperazin-1-yl]sulfonylbenzonitrile;hydrochloride?
The InChIKey is DOFIFQRKONDBHW-LMOVPXPDSA-N. The full InChI is InChI=1S/C23H22N4O3S.ClH/c1-16-12-18(14-24)5-8-22(16)31(29,30)26-10-11-27(17(2)15-26)23(28)20-7-6-19-4-3-9-25-21(19)13-20;/h3-9,12-13,17H,10-11,15H2,1-2H3;1H/t17-;/m0./s1.
What are the key properties of 3-methyl-4-[(3S)-3-methyl-4-(quinoline-7-carbonyl)piperazin-1-yl]sulfonylbenzonitrile;hydrochloride?
3-methyl-4-[(3S)-3-methyl-4-(quinoline-7-carbonyl)piperazin-1-yl]sulfonylbenzonitrile;hydrochloride has a molecular weight of 470.98 g/mol, XLogP of 3.37, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[(3S)-3-methyl-4-(quinoline-7-carbonyl)piperazin-1-yl]sulfonylbenzonitrile;hydrochloride is sourced from PubChem (CID 90450398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).