2-benzylsulfonyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile

C17H16N2O2S — CID 697579

IUPAC2-benzylsulfonyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESN#Cc1cc2c(nc1S(=O)(=O)Cc1ccccc1)CCCC2
InChIInChI=1S/C17H16N2O2S/c18-11-15-10-14-8-4-5-9-16(14)19-17(15)22(20,21)12-13-6-2-1-3-7-13/h1-3,6-7,10H,4-5,8-9,12H2
InChIKeyDGFQHJNXBZTLQU-UHFFFAOYSA-N
MW312.39 g/mol
LogP2.81
Rot. Bonds3

About 2-benzylsulfonyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile

2-benzylsulfonyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 697579) has the molecular formula C17H16N2O2S and a molecular weight of 312.39 g/mol. Its IUPAC name is 2-benzylsulfonyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name2-benzylsulfonyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
PubChem CID697579
Molecular FormulaC17H16N2O2S
Molecular Weight312.39 g/mol
Exact Mass312.09
IUPAC Name2-benzylsulfonyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESN#Cc1cc2c(nc1S(=O)(=O)Cc1ccccc1)CCCC2
InChIInChI=1S/C17H16N2O2S/c18-11-15-10-14-8-4-5-9-16(14)19-17(15)22(20,21)12-13-6-2-1-3-7-13/h1-3,6-7,10H,4-5,8-9,12H2
InChIKeyDGFQHJNXBZTLQU-UHFFFAOYSA-N
XLogP2.81
TPSA70.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfonyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of 2-benzylsulfonyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 697579) is 2-benzylsulfonyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for 2-benzylsulfonyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for 2-benzylsulfonyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile is N#Cc1cc2c(nc1S(=O)(=O)Cc1ccccc1)CCCC2.
What is the InChIKey of 2-benzylsulfonyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is DGFQHJNXBZTLQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O2S/c18-11-15-10-14-8-4-5-9-16(14)19-17(15)22(20,21)12-13-6-2-1-3-7-13/h1-3,6-7,10H,4-5,8-9,12H2.
What are the key properties of 2-benzylsulfonyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
2-benzylsulfonyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 312.39 g/mol, XLogP of 2.81, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfonyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 697579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).