3-[(3-cyanonaphthalen-2-yl)methylsulfonylmethyl]naphthalene-2-carbonitrile

C24H16N2O2S — CID 135021537

IUPAC3-[(3-cyanonaphthalen-2-yl)methylsulfonylmethyl]naphthalene-2-carbonitrile
SMILESN#Cc1cc2ccccc2cc1CS(=O)(=O)Cc1cc2ccccc2cc1C#N
InChIInChI=1S/C24H16N2O2S/c25-13-21-9-17-5-1-3-7-19(17)11-23(21)15-29(27,28)16-24-12-20-8-4-2-6-18(20)10-22(24)14-26/h1-12H,15-16H2
InChIKeyIIZPXZUTKQKFHU-UHFFFAOYSA-N
MW396.47 g/mol
LogP4.85
Rot. Bonds4

About 3-[(3-cyanonaphthalen-2-yl)methylsulfonylmethyl]naphthalene-2-carbonitrile

3-[(3-cyanonaphthalen-2-yl)methylsulfonylmethyl]naphthalene-2-carbonitrile (PubChem CID 135021537) has the molecular formula C24H16N2O2S and a molecular weight of 396.47 g/mol. Its IUPAC name is 3-[(3-cyanonaphthalen-2-yl)methylsulfonylmethyl]naphthalene-2-carbonitrile.

Molecular Properties

Compound Name3-[(3-cyanonaphthalen-2-yl)methylsulfonylmethyl]naphthalene-2-carbonitrile
PubChem CID135021537
Molecular FormulaC24H16N2O2S
Molecular Weight396.47 g/mol
Exact Mass396.09
IUPAC Name3-[(3-cyanonaphthalen-2-yl)methylsulfonylmethyl]naphthalene-2-carbonitrile
SMILESN#Cc1cc2ccccc2cc1CS(=O)(=O)Cc1cc2ccccc2cc1C#N
InChIInChI=1S/C24H16N2O2S/c25-13-21-9-17-5-1-3-7-19(17)11-23(21)15-29(27,28)16-24-12-20-8-4-2-6-18(20)10-22(24)14-26/h1-12H,15-16H2
InChIKeyIIZPXZUTKQKFHU-UHFFFAOYSA-N
XLogP4.85
TPSA81.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-ethylnaphthalene-2-carbonitrile
CID 54005757
naphthalene-2,3-dicarbonitrile
CID 601270
2-[(4-chlorophenyl)methylsulfonylmethyl]benzonitrile
CID 94804869
2-(2-cyanoethylsulfonylmethyl)benzonitrile
CID 82181556
2-(2,2,2-trifluoroethylsulfonylmethyl)benzonitrile
CID 167686431
3-fluoronaphthalene-2-carbonitrile
CID 53485645
hexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(26),2,4,6,8,10,12(17),13,15,18,20,22,24-tridecaene-14,15-dicarbonitrile
CID 139436117
2-(benzenesulfonylmethyl)-4-methoxybenzonitrile
CID 11808311
3-[(2-cyanophenyl)methylsulfonyl]-2-methylpropanoic acid
CID 64915535
5-bromo-2-(methylsulfonylmethyl)benzonitrile
CID 130559972
2-[(2-hydroxyphenyl)methylsulfonylmethyl]phenol
CID 54347733
anthracene-1-carbonitrile
CID 3036603

Frequently Asked Questions

What is the IUPAC name of 3-[(3-cyanonaphthalen-2-yl)methylsulfonylmethyl]naphthalene-2-carbonitrile?
The IUPAC name of 3-[(3-cyanonaphthalen-2-yl)methylsulfonylmethyl]naphthalene-2-carbonitrile (CID 135021537) is 3-[(3-cyanonaphthalen-2-yl)methylsulfonylmethyl]naphthalene-2-carbonitrile.
What is the SMILES notation for 3-[(3-cyanonaphthalen-2-yl)methylsulfonylmethyl]naphthalene-2-carbonitrile?
The canonical SMILES for 3-[(3-cyanonaphthalen-2-yl)methylsulfonylmethyl]naphthalene-2-carbonitrile is N#Cc1cc2ccccc2cc1CS(=O)(=O)Cc1cc2ccccc2cc1C#N.
What is the InChIKey of 3-[(3-cyanonaphthalen-2-yl)methylsulfonylmethyl]naphthalene-2-carbonitrile?
The InChIKey is IIZPXZUTKQKFHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16N2O2S/c25-13-21-9-17-5-1-3-7-19(17)11-23(21)15-29(27,28)16-24-12-20-8-4-2-6-18(20)10-22(24)14-26/h1-12H,15-16H2.
What are the key properties of 3-[(3-cyanonaphthalen-2-yl)methylsulfonylmethyl]naphthalene-2-carbonitrile?
3-[(3-cyanonaphthalen-2-yl)methylsulfonylmethyl]naphthalene-2-carbonitrile has a molecular weight of 396.47 g/mol, XLogP of 4.85, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-cyanonaphthalen-2-yl)methylsulfonylmethyl]naphthalene-2-carbonitrile is sourced from PubChem (CID 135021537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).