2-(4-methylphenyl)sulfonyl-2-naphthalen-1-ylacetonitrile

C19H15NO2S — CID 10496014

IUPAC2-(4-methylphenyl)sulfonyl-2-naphthalen-1-ylacetonitrile
SMILESCc1ccc(S(=O)(=O)C(C#N)c2cccc3ccccc23)cc1
InChIInChI=1S/C19H15NO2S/c1-14-9-11-16(12-10-14)23(21,22)19(13-20)18-8-4-6-15-5-2-3-7-17(15)18/h2-12,19H,1H3
InChIKeyPUBKIASSZRXMIO-UHFFFAOYSA-N
MW321.40 g/mol
LogP4.19
Rot. Bonds3

About 2-(4-methylphenyl)sulfonyl-2-naphthalen-1-ylacetonitrile

2-(4-methylphenyl)sulfonyl-2-naphthalen-1-ylacetonitrile (PubChem CID 10496014) has the molecular formula C19H15NO2S and a molecular weight of 321.40 g/mol. Its IUPAC name is 2-(4-methylphenyl)sulfonyl-2-naphthalen-1-ylacetonitrile.

Molecular Properties

Compound Name2-(4-methylphenyl)sulfonyl-2-naphthalen-1-ylacetonitrile
PubChem CID10496014
Molecular FormulaC19H15NO2S
Molecular Weight321.40 g/mol
Exact Mass321.08
IUPAC Name2-(4-methylphenyl)sulfonyl-2-naphthalen-1-ylacetonitrile
SMILESCc1ccc(S(=O)(=O)C(C#N)c2cccc3ccccc23)cc1
InChIInChI=1S/C19H15NO2S/c1-14-9-11-16(12-10-14)23(21,22)19(13-20)18-8-4-6-15-5-2-3-7-17(15)18/h2-12,19H,1H3
InChIKeyPUBKIASSZRXMIO-UHFFFAOYSA-N
XLogP4.19
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(benzenesulfonyl)-2-(4-methylphenyl)acetonitrile
CID 10400985
3-hydroxy-2-[(4-methylphenyl)sulfonylamino]-N-(1-naphthalen-1-ylethyl)butanamide
CID 112771331
4-bromo-N-(1-cyano-2-naphthalen-1-ylpropyl)benzenesulfonamide
CID 138520535
dinaphthalen-1-ylmethyl thiocyanate
CID 42603483
(2S)-2-naphthalen-1-ylbutanenitrile
CID 132595059
2-hydroxy-3-(4-methylphenyl)sulfonylbutanenitrile
CID 121217021
1-(benzenesulfonyl)-N-methyl-1-naphthalen-1-ylmethanamine
CID 68510538
2-(4-methylphenyl)sulfonyl-2-[3-(2-methylpropylsulfanyl)quinoxalin-2-yl]acetonitrile
CID 42894575
(2S)-2-[3-(2-hydroxyethoxy)quinoxalin-2-yl]-2-(4-methylphenyl)sulfonylacetonitrile
CID 2305772
2-(3-butoxyquinoxalin-2-yl)-2-(4-methylphenyl)sulfonylacetonitrile
CID 4640617
3-(2,5-dimethylphenyl)-2-naphthalen-1-ylpropanenitrile
CID 82141330
(2S,3S)-3-hydroxy-2,3-dinaphthalen-1-ylpropanenitrile
CID 102509549

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)sulfonyl-2-naphthalen-1-ylacetonitrile?
The IUPAC name of 2-(4-methylphenyl)sulfonyl-2-naphthalen-1-ylacetonitrile (CID 10496014) is 2-(4-methylphenyl)sulfonyl-2-naphthalen-1-ylacetonitrile.
What is the SMILES notation for 2-(4-methylphenyl)sulfonyl-2-naphthalen-1-ylacetonitrile?
The canonical SMILES for 2-(4-methylphenyl)sulfonyl-2-naphthalen-1-ylacetonitrile is Cc1ccc(S(=O)(=O)C(C#N)c2cccc3ccccc23)cc1.
What is the InChIKey of 2-(4-methylphenyl)sulfonyl-2-naphthalen-1-ylacetonitrile?
The InChIKey is PUBKIASSZRXMIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15NO2S/c1-14-9-11-16(12-10-14)23(21,22)19(13-20)18-8-4-6-15-5-2-3-7-17(15)18/h2-12,19H,1H3.
What are the key properties of 2-(4-methylphenyl)sulfonyl-2-naphthalen-1-ylacetonitrile?
2-(4-methylphenyl)sulfonyl-2-naphthalen-1-ylacetonitrile has a molecular weight of 321.40 g/mol, XLogP of 4.19, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)sulfonyl-2-naphthalen-1-ylacetonitrile is sourced from PubChem (CID 10496014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).