2-(3-benzylsulfonyl-2-hydroxypropyl)sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile

C20H22N2O3S2 — CID 2942338

IUPAC2-(3-benzylsulfonyl-2-hydroxypropyl)sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESN#Cc1cc2c(nc1SCC(O)CS(=O)(=O)Cc1ccccc1)CCCC2
InChIInChI=1S/C20H22N2O3S2/c21-11-17-10-16-8-4-5-9-19(16)22-20(17)26-12-18(23)14-27(24,25)13-15-6-2-1-3-7-15/h1-3,6-7,10,18,23H,4-5,8-9,12-14H2
InChIKeyJYUZEZGEGIZZEK-UHFFFAOYSA-N
MW402.54 g/mol
LogP2.90
Rot. Bonds7

About 2-(3-benzylsulfonyl-2-hydroxypropyl)sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile

2-(3-benzylsulfonyl-2-hydroxypropyl)sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 2942338) has the molecular formula C20H22N2O3S2 and a molecular weight of 402.54 g/mol. Its IUPAC name is 2-(3-benzylsulfonyl-2-hydroxypropyl)sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name2-(3-benzylsulfonyl-2-hydroxypropyl)sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
PubChem CID2942338
Molecular FormulaC20H22N2O3S2
Molecular Weight402.54 g/mol
Exact Mass402.11
IUPAC Name2-(3-benzylsulfonyl-2-hydroxypropyl)sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESN#Cc1cc2c(nc1SCC(O)CS(=O)(=O)Cc1ccccc1)CCCC2
InChIInChI=1S/C20H22N2O3S2/c21-11-17-10-16-8-4-5-9-19(16)22-20(17)26-12-18(23)14-27(24,25)13-15-6-2-1-3-7-15/h1-3,6-7,10,18,23H,4-5,8-9,12-14H2
InChIKeyJYUZEZGEGIZZEK-UHFFFAOYSA-N
XLogP2.90
TPSA91.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(3-benzylsulfonyl-2-hydroxypropyl)sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of 2-(3-benzylsulfonyl-2-hydroxypropyl)sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 2942338) is 2-(3-benzylsulfonyl-2-hydroxypropyl)sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for 2-(3-benzylsulfonyl-2-hydroxypropyl)sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for 2-(3-benzylsulfonyl-2-hydroxypropyl)sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile is N#Cc1cc2c(nc1SCC(O)CS(=O)(=O)Cc1ccccc1)CCCC2.
What is the InChIKey of 2-(3-benzylsulfonyl-2-hydroxypropyl)sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is JYUZEZGEGIZZEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O3S2/c21-11-17-10-16-8-4-5-9-19(16)22-20(17)26-12-18(23)14-27(24,25)13-15-6-2-1-3-7-15/h1-3,6-7,10,18,23H,4-5,8-9,12-14H2.
What are the key properties of 2-(3-benzylsulfonyl-2-hydroxypropyl)sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
2-(3-benzylsulfonyl-2-hydroxypropyl)sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 402.54 g/mol, XLogP of 2.90, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-benzylsulfonyl-2-hydroxypropyl)sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 2942338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).