4-[[6-amino-3,5-dicyano-4-(4-hydroxy-3,5-dimethoxyphenyl)-2-pyridinyl]sulfanyl]butane-1-sulfonamide

C19H21N5O5S2 — CID 135981007

IUPAC4-[[6-amino-3,5-dicyano-4-(4-hydroxy-3,5-dimethoxyphenyl)-2-pyridinyl]sulfanyl]butane-1-sulfonamide
SMILESCOc1cc(-c2c(C#N)c(N)nc(SCCCCS(N)(=O)=O)c2C#N)cc(OC)c1O
InChIInChI=1S/C19H21N5O5S2/c1-28-14-7-11(8-15(29-2)17(14)25)16-12(9-20)18(22)24-19(13(16)10-21)30-5-3-4-6-31(23,26)27/h7-8,25H,3-6H2,1-2H3,(H2,22,24)(H2,23,26,27)
InChIKeyZLLOXTZWRHYUMA-UHFFFAOYSA-N
MW463.54 g/mol
LogP1.96
Rot. Bonds9

About 4-[[6-amino-3,5-dicyano-4-(4-hydroxy-3,5-dimethoxyphenyl)-2-pyridinyl]sulfanyl]butane-1-sulfonamide

4-[[6-amino-3,5-dicyano-4-(4-hydroxy-3,5-dimethoxyphenyl)-2-pyridinyl]sulfanyl]butane-1-sulfonamide (PubChem CID 135981007) has the molecular formula C19H21N5O5S2 and a molecular weight of 463.54 g/mol. Its IUPAC name is 4-[[6-amino-3,5-dicyano-4-(4-hydroxy-3,5-dimethoxyphenyl)-2-pyridinyl]sulfanyl]butane-1-sulfonamide.

Molecular Properties

Compound Name4-[[6-amino-3,5-dicyano-4-(4-hydroxy-3,5-dimethoxyphenyl)-2-pyridinyl]sulfanyl]butane-1-sulfonamide
PubChem CID135981007
Molecular FormulaC19H21N5O5S2
Molecular Weight463.54 g/mol
Exact Mass463.10
IUPAC Name4-[[6-amino-3,5-dicyano-4-(4-hydroxy-3,5-dimethoxyphenyl)-2-pyridinyl]sulfanyl]butane-1-sulfonamide
SMILESCOc1cc(-c2c(C#N)c(N)nc(SCCCCS(N)(=O)=O)c2C#N)cc(OC)c1O
InChIInChI=1S/C19H21N5O5S2/c1-28-14-7-11(8-15(29-2)17(14)25)16-12(9-20)18(22)24-19(13(16)10-21)30-5-3-4-6-31(23,26)27/h7-8,25H,3-6H2,1-2H3,(H2,22,24)(H2,23,26,27)
InChIKeyZLLOXTZWRHYUMA-UHFFFAOYSA-N
XLogP1.96
TPSA185.34 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.54
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[[6-amino-3,5-dicyano-4-(4-hydroxy-3,5-dimethoxyphenyl)-2-pyridinyl]sulfanyl]butane-1-sulfonamide with MolForge

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Related Compounds

4-[[6-amino-3,5-dicyano-4-(3,4-dihydroxyphenyl)-2-pyridinyl]sulfanyl]butane-1-sulfonamide
CID 135980930
2-amino-6-(2-hydroxyethylsulfanyl)-4-(4-hydroxy-3-methoxyphenyl)pyridine-3,5-dicarbonitrile
CID 135980988
methyl 2-[[6-amino-3,5-dicyano-4-(3,4-dimethoxyphenyl)-2-pyridinyl]sulfanyl]acetate
CID 58739672
2-amino-4-(3,5-dihydroxyphenyl)-6-(3-hydroxypropylsulfanyl)pyridine-3,5-dicarbonitrile
CID 58739840
2-amino-6-(2-hydroxyethylsulfanyl)-4-(4-methoxyphenyl)pyridine-3,5-dicarbonitrile
CID 11255849
2-[[6-amino-3,5-dicyano-4-(3-hydroxy-4-methoxyphenyl)-2-pyridinyl]sulfanyl]-N,N-diethylacetamide
CID 58739506
2-amino-6-(2,3-dihydroxypropylsulfanyl)-4-(3-hydroxy-4,5-dimethoxyphenyl)pyridine-3,5-dicarbonitrile
CID 58740106
2-[[6-amino-3,5-dicyano-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]-N-(4-sulfamoylphenyl)acetamide
CID 4693909
2-[[6-amino-3,5-dicyano-4-(3-ethoxy-4-hydroxyphenyl)-2-pyridinyl]sulfanyl]acetamide
CID 135980919
2-amino-6-ethylsulfanyl-4-(4-methoxyphenyl)pyridine-3,5-dicarbonitrile
CID 12826099
3-[[6-amino-3,5-dicyano-4-(4-propan-2-ylphenyl)-2-pyridinyl]sulfanyl]-N-(5-chloro-2,4-dimethoxyphenyl)propanamide
CID 23861472
3-[[6-amino-3,5-dicyano-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]-N-(1,3-benzothiazol-2-yl)propanamide
CID 23833182

Frequently Asked Questions

What is the IUPAC name of 4-[[6-amino-3,5-dicyano-4-(4-hydroxy-3,5-dimethoxyphenyl)-2-pyridinyl]sulfanyl]butane-1-sulfonamide?
The IUPAC name of 4-[[6-amino-3,5-dicyano-4-(4-hydroxy-3,5-dimethoxyphenyl)-2-pyridinyl]sulfanyl]butane-1-sulfonamide (CID 135981007) is 4-[[6-amino-3,5-dicyano-4-(4-hydroxy-3,5-dimethoxyphenyl)-2-pyridinyl]sulfanyl]butane-1-sulfonamide.
What is the SMILES notation for 4-[[6-amino-3,5-dicyano-4-(4-hydroxy-3,5-dimethoxyphenyl)-2-pyridinyl]sulfanyl]butane-1-sulfonamide?
The canonical SMILES for 4-[[6-amino-3,5-dicyano-4-(4-hydroxy-3,5-dimethoxyphenyl)-2-pyridinyl]sulfanyl]butane-1-sulfonamide is COc1cc(-c2c(C#N)c(N)nc(SCCCCS(N)(=O)=O)c2C#N)cc(OC)c1O.
What is the InChIKey of 4-[[6-amino-3,5-dicyano-4-(4-hydroxy-3,5-dimethoxyphenyl)-2-pyridinyl]sulfanyl]butane-1-sulfonamide?
The InChIKey is ZLLOXTZWRHYUMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O5S2/c1-28-14-7-11(8-15(29-2)17(14)25)16-12(9-20)18(22)24-19(13(16)10-21)30-5-3-4-6-31(23,26)27/h7-8,25H,3-6H2,1-2H3,(H2,22,24)(H2,23,26,27).
What are the key properties of 4-[[6-amino-3,5-dicyano-4-(4-hydroxy-3,5-dimethoxyphenyl)-2-pyridinyl]sulfanyl]butane-1-sulfonamide?
4-[[6-amino-3,5-dicyano-4-(4-hydroxy-3,5-dimethoxyphenyl)-2-pyridinyl]sulfanyl]butane-1-sulfonamide has a molecular weight of 463.54 g/mol, XLogP of 1.96, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-amino-3,5-dicyano-4-(4-hydroxy-3,5-dimethoxyphenyl)-2-pyridinyl]sulfanyl]butane-1-sulfonamide is sourced from PubChem (CID 135981007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).