(3S)-1-methyl-3-(4-methylphenyl)sulfonylspiro[4H-quinoline-2,1'-cyclohexane]-3-carbonitrile

C23H26N2O2S — CID 8892527

IUPAC(3S)-1-methyl-3-(4-methylphenyl)sulfonylspiro[4H-quinoline-2,1'-cyclohexane]-3-carbonitrile
SMILESCc1ccc(S(=O)(=O)[C@@]2(C#N)Cc3ccccc3N(C)C23CCCCC3)cc1
InChIInChI=1S/C23H26N2O2S/c1-18-10-12-20(13-11-18)28(26,27)23(17-24)16-19-8-4-5-9-21(19)25(2)22(23)14-6-3-7-15-22/h4-5,8-13H,3,6-7,14-16H2,1-2H3/t23-/m1/s1
InChIKeyAZGXYCPUXGIPBL-HSZRJFAPSA-N
MW394.54 g/mol
LogP4.43
Rot. Bonds2

About (3S)-1-methyl-3-(4-methylphenyl)sulfonylspiro[4H-quinoline-2,1'-cyclohexane]-3-carbonitrile

(3S)-1-methyl-3-(4-methylphenyl)sulfonylspiro[4H-quinoline-2,1'-cyclohexane]-3-carbonitrile (PubChem CID 8892527) has the molecular formula C23H26N2O2S and a molecular weight of 394.54 g/mol. Its IUPAC name is (3S)-1-methyl-3-(4-methylphenyl)sulfonylspiro[4H-quinoline-2,1'-cyclohexane]-3-carbonitrile.

Molecular Properties

Compound Name(3S)-1-methyl-3-(4-methylphenyl)sulfonylspiro[4H-quinoline-2,1'-cyclohexane]-3-carbonitrile
PubChem CID8892527
Molecular FormulaC23H26N2O2S
Molecular Weight394.54 g/mol
Exact Mass394.17
IUPAC Name(3S)-1-methyl-3-(4-methylphenyl)sulfonylspiro[4H-quinoline-2,1'-cyclohexane]-3-carbonitrile
SMILESCc1ccc(S(=O)(=O)[C@@]2(C#N)Cc3ccccc3N(C)C23CCCCC3)cc1
InChIInChI=1S/C23H26N2O2S/c1-18-10-12-20(13-11-18)28(26,27)23(17-24)16-19-8-4-5-9-21(19)25(2)22(23)14-6-3-7-15-22/h4-5,8-13H,3,6-7,14-16H2,1-2H3/t23-/m1/s1
InChIKeyAZGXYCPUXGIPBL-HSZRJFAPSA-N
XLogP4.43
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.54
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-methyl-3-(4-methylphenyl)sulfonylspiro[4H-quinoline-2,1'-cyclohexane]-3-carbonitrile?
The IUPAC name of (3S)-1-methyl-3-(4-methylphenyl)sulfonylspiro[4H-quinoline-2,1'-cyclohexane]-3-carbonitrile (CID 8892527) is (3S)-1-methyl-3-(4-methylphenyl)sulfonylspiro[4H-quinoline-2,1'-cyclohexane]-3-carbonitrile.
What is the SMILES notation for (3S)-1-methyl-3-(4-methylphenyl)sulfonylspiro[4H-quinoline-2,1'-cyclohexane]-3-carbonitrile?
The canonical SMILES for (3S)-1-methyl-3-(4-methylphenyl)sulfonylspiro[4H-quinoline-2,1'-cyclohexane]-3-carbonitrile is Cc1ccc(S(=O)(=O)[C@@]2(C#N)Cc3ccccc3N(C)C23CCCCC3)cc1.
What is the InChIKey of (3S)-1-methyl-3-(4-methylphenyl)sulfonylspiro[4H-quinoline-2,1'-cyclohexane]-3-carbonitrile?
The InChIKey is AZGXYCPUXGIPBL-HSZRJFAPSA-N. The full InChI is InChI=1S/C23H26N2O2S/c1-18-10-12-20(13-11-18)28(26,27)23(17-24)16-19-8-4-5-9-21(19)25(2)22(23)14-6-3-7-15-22/h4-5,8-13H,3,6-7,14-16H2,1-2H3/t23-/m1/s1.
What are the key properties of (3S)-1-methyl-3-(4-methylphenyl)sulfonylspiro[4H-quinoline-2,1'-cyclohexane]-3-carbonitrile?
(3S)-1-methyl-3-(4-methylphenyl)sulfonylspiro[4H-quinoline-2,1'-cyclohexane]-3-carbonitrile has a molecular weight of 394.54 g/mol, XLogP of 4.43, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-methyl-3-(4-methylphenyl)sulfonylspiro[4H-quinoline-2,1'-cyclohexane]-3-carbonitrile is sourced from PubChem (CID 8892527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).