5-[(3-amino-4-pyridinyl)sulfonylmethyl]-2-methoxybenzonitrile

C14H13N3O3S — CID 65339217

IUPAC5-[(3-amino-4-pyridinyl)sulfonylmethyl]-2-methoxybenzonitrile
SMILESCOc1ccc(CS(=O)(=O)c2ccncc2N)cc1C#N
InChIInChI=1S/C14H13N3O3S/c1-20-13-3-2-10(6-11(13)7-15)9-21(18,19)14-4-5-17-8-12(14)16/h2-6,8H,9,16H2,1H3
InChIKeyBYGDVMFCDVQRTG-UHFFFAOYSA-N
MW303.34 g/mol
LogP1.52
Rot. Bonds4

About 5-[(3-amino-4-pyridinyl)sulfonylmethyl]-2-methoxybenzonitrile

5-[(3-amino-4-pyridinyl)sulfonylmethyl]-2-methoxybenzonitrile (PubChem CID 65339217) has the molecular formula C14H13N3O3S and a molecular weight of 303.34 g/mol. Its IUPAC name is 5-[(3-amino-4-pyridinyl)sulfonylmethyl]-2-methoxybenzonitrile.

Molecular Properties

Compound Name5-[(3-amino-4-pyridinyl)sulfonylmethyl]-2-methoxybenzonitrile
PubChem CID65339217
Molecular FormulaC14H13N3O3S
Molecular Weight303.34 g/mol
Exact Mass303.07
IUPAC Name5-[(3-amino-4-pyridinyl)sulfonylmethyl]-2-methoxybenzonitrile
SMILESCOc1ccc(CS(=O)(=O)c2ccncc2N)cc1C#N
InChIInChI=1S/C14H13N3O3S/c1-20-13-3-2-10(6-11(13)7-15)9-21(18,19)14-4-5-17-8-12(14)16/h2-6,8H,9,16H2,1H3
InChIKeyBYGDVMFCDVQRTG-UHFFFAOYSA-N
XLogP1.52
TPSA106.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(3,5-dimethylphenyl)methylsulfonyl]pyridin-3-amine
CID 62112965
5-(aminomethyl)-2-methoxybenzonitrile;hydrochloride
CID 71756830
5-[(3-ethenyl-2,4,6-trimethoxyphenyl)sulfonylmethyl]-2-methoxybenzonitrile
CID 87966053
5-[[[4-(dimethylamino)-3-pyridinyl]amino]methyl]-2-methoxybenzonitrile
CID 65335926
5-[(2-amino-4-chlorophenyl)sulfonylmethyl]-2-fluorobenzonitrile
CID 107889459
(3-cyano-4-methoxyphenyl)methyl trifluoromethanesulfonate
CID 102621216
2-methoxy-5-[[[(1S)-1-pyridin-3-ylethyl]amino]methyl]benzonitrile
CID 79032872
5-[(4-aminophenoxy)methyl]-2-methoxybenzonitrile
CID 65341217
ethyl 2-(3-cyano-4-methoxyphenyl)acetate
CID 134652114
4-amino-N-(3,4-dicyanophenyl)pyridine-3-sulfonamide
CID 107793321
5-[2-(dimethylamino)ethyl]-2-methoxybenzonitrile
CID 117292810
5-[(3-amino-4-pyridinyl)sulfonyl]pentanenitrile
CID 62113641

Frequently Asked Questions

What is the IUPAC name of 5-[(3-amino-4-pyridinyl)sulfonylmethyl]-2-methoxybenzonitrile?
The IUPAC name of 5-[(3-amino-4-pyridinyl)sulfonylmethyl]-2-methoxybenzonitrile (CID 65339217) is 5-[(3-amino-4-pyridinyl)sulfonylmethyl]-2-methoxybenzonitrile.
What is the SMILES notation for 5-[(3-amino-4-pyridinyl)sulfonylmethyl]-2-methoxybenzonitrile?
The canonical SMILES for 5-[(3-amino-4-pyridinyl)sulfonylmethyl]-2-methoxybenzonitrile is COc1ccc(CS(=O)(=O)c2ccncc2N)cc1C#N.
What is the InChIKey of 5-[(3-amino-4-pyridinyl)sulfonylmethyl]-2-methoxybenzonitrile?
The InChIKey is BYGDVMFCDVQRTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O3S/c1-20-13-3-2-10(6-11(13)7-15)9-21(18,19)14-4-5-17-8-12(14)16/h2-6,8H,9,16H2,1H3.
What are the key properties of 5-[(3-amino-4-pyridinyl)sulfonylmethyl]-2-methoxybenzonitrile?
5-[(3-amino-4-pyridinyl)sulfonylmethyl]-2-methoxybenzonitrile has a molecular weight of 303.34 g/mol, XLogP of 1.52, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-amino-4-pyridinyl)sulfonylmethyl]-2-methoxybenzonitrile is sourced from PubChem (CID 65339217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).