2-[3-(4-tert-butylphenyl)sulfonyl-2-hydroxypropyl]sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile

C23H28N2O3S2 — CID 2942761

IUPAC2-[3-(4-tert-butylphenyl)sulfonyl-2-hydroxypropyl]sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCC(C)(C)c1ccc(S(=O)(=O)CC(O)CSc2nc3c(cc2C#N)CCCC3)cc1
InChIInChI=1S/C23H28N2O3S2/c1-23(2,3)18-8-10-20(11-9-18)30(27,28)15-19(26)14-29-22-17(13-24)12-16-6-4-5-7-21(16)25-22/h8-12,19,26H,4-7,14-15H2,1-3H3
InChIKeyRSXSYSWYQFTVOA-UHFFFAOYSA-N
MW444.62 g/mol
LogP4.06
Rot. Bonds6

About 2-[3-(4-tert-butylphenyl)sulfonyl-2-hydroxypropyl]sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile

2-[3-(4-tert-butylphenyl)sulfonyl-2-hydroxypropyl]sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 2942761) has the molecular formula C23H28N2O3S2 and a molecular weight of 444.62 g/mol. Its IUPAC name is 2-[3-(4-tert-butylphenyl)sulfonyl-2-hydroxypropyl]sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name2-[3-(4-tert-butylphenyl)sulfonyl-2-hydroxypropyl]sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
PubChem CID2942761
Molecular FormulaC23H28N2O3S2
Molecular Weight444.62 g/mol
Exact Mass444.15
IUPAC Name2-[3-(4-tert-butylphenyl)sulfonyl-2-hydroxypropyl]sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCC(C)(C)c1ccc(S(=O)(=O)CC(O)CSc2nc3c(cc2C#N)CCCC3)cc1
InChIInChI=1S/C23H28N2O3S2/c1-23(2,3)18-8-10-20(11-9-18)30(27,28)15-19(26)14-29-22-17(13-24)12-16-6-4-5-7-21(16)25-22/h8-12,19,26H,4-7,14-15H2,1-3H3
InChIKeyRSXSYSWYQFTVOA-UHFFFAOYSA-N
XLogP4.06
TPSA91.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.62
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[3-(4-tert-butylphenyl)sulfonyl-2-hydroxypropyl]sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile with MolForge

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Related Compounds

2-Benzylsulfonyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 697579
2-[(2-Hydroxy-3-phenylmethanesulfonylpropyl)sulfanyl]-4,6-diphenylpyridine-3-carbonitrile
CID 2942329
2-(Benzylsulfanyl)-6,6-dimethyl-5,6,7,8-tetrahydro-3-quinolinecarbonitrile
CID 851112
2-{[3-(Benzylsulfonyl)-2-hydroxypropyl]thio}-4,6-dimethylnicotinonitrile
CID 2942820
2-(2-Hydroxy-cyclohexylsulfanyl)-5,6,7,8-tetrahydro-quinoline-3-carbonitrile
CID 2943319
2-[3-[(4-Chlorophenyl)methylsulfonyl]-2-hydroxypropyl]sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 4575179
4,6-Dimethyl-2-({2-[(4-methylphenyl)sulfonyl]ethyl}sulfanyl)nicotinonitrile
CID 894037
2-{[3-(Benzylsulfonyl)-2-hydroxypropyl]thio}-5,6,7,8-tetrahydro-3-quinolinecarbonitrile
CID 2942338
2-({2-[(4-Tert-butylphenyl)sulfonyl]ethyl}thio)-4,6-dimethylnicotinonitrile
CID 1015199
2-{[2-(Ethylsulfonyl)ethyl]thio}-5,6,7,8-tetrahydro-3-quinolinecarbonitrile
CID 2943068
2-{[3-(Butane-1-sulfonyl)-2-hydroxypropyl]sulfanyl}-6-(4-methylphenyl)-4-phenylpyridine-3-carbonitrile
CID 3345296
2-[(2-Hydroxy-3-phenylmethanesulfinylpropyl)sulfanyl]-6-(4-methylphenyl)-4-phenylpyridine-3-carbonitrile
CID 3346993

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-tert-butylphenyl)sulfonyl-2-hydroxypropyl]sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of 2-[3-(4-tert-butylphenyl)sulfonyl-2-hydroxypropyl]sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 2942761) is 2-[3-(4-tert-butylphenyl)sulfonyl-2-hydroxypropyl]sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for 2-[3-(4-tert-butylphenyl)sulfonyl-2-hydroxypropyl]sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for 2-[3-(4-tert-butylphenyl)sulfonyl-2-hydroxypropyl]sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile is CC(C)(C)c1ccc(S(=O)(=O)CC(O)CSc2nc3c(cc2C#N)CCCC3)cc1.
What is the InChIKey of 2-[3-(4-tert-butylphenyl)sulfonyl-2-hydroxypropyl]sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is RSXSYSWYQFTVOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O3S2/c1-23(2,3)18-8-10-20(11-9-18)30(27,28)15-19(26)14-29-22-17(13-24)12-16-6-4-5-7-21(16)25-22/h8-12,19,26H,4-7,14-15H2,1-3H3.
What are the key properties of 2-[3-(4-tert-butylphenyl)sulfonyl-2-hydroxypropyl]sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
2-[3-(4-tert-butylphenyl)sulfonyl-2-hydroxypropyl]sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 444.62 g/mol, XLogP of 4.06, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-tert-butylphenyl)sulfonyl-2-hydroxypropyl]sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 2942761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).