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

C17H17N5O4S2 — CID 135980930

IUPAC4-[[6-amino-3,5-dicyano-4-(3,4-dihydroxyphenyl)-2-pyridinyl]sulfanyl]butane-1-sulfonamide
SMILESN#Cc1c(N)nc(SCCCCS(N)(=O)=O)c(C#N)c1-c1ccc(O)c(O)c1
InChIInChI=1S/C17H17N5O4S2/c18-8-11-15(10-3-4-13(23)14(24)7-10)12(9-19)17(22-16(11)20)27-5-1-2-6-28(21,25)26/h3-4,7,23-24H,1-2,5-6H2,(H2,20,22)(H2,21,25,26)
InChIKeyACQMHCOLFDRRQF-UHFFFAOYSA-N
MW419.49 g/mol
LogP1.65
Rot. Bonds7

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

4-[[6-amino-3,5-dicyano-4-(3,4-dihydroxyphenyl)-2-pyridinyl]sulfanyl]butane-1-sulfonamide (PubChem CID 135980930) has the molecular formula C17H17N5O4S2 and a molecular weight of 419.49 g/mol. Its IUPAC name is 4-[[6-amino-3,5-dicyano-4-(3,4-dihydroxyphenyl)-2-pyridinyl]sulfanyl]butane-1-sulfonamide.

Molecular Properties

Compound Name4-[[6-amino-3,5-dicyano-4-(3,4-dihydroxyphenyl)-2-pyridinyl]sulfanyl]butane-1-sulfonamide
PubChem CID135980930
Molecular FormulaC17H17N5O4S2
Molecular Weight419.49 g/mol
Exact Mass419.07
IUPAC Name4-[[6-amino-3,5-dicyano-4-(3,4-dihydroxyphenyl)-2-pyridinyl]sulfanyl]butane-1-sulfonamide
SMILESN#Cc1c(N)nc(SCCCCS(N)(=O)=O)c(C#N)c1-c1ccc(O)c(O)c1
InChIInChI=1S/C17H17N5O4S2/c18-8-11-15(10-3-4-13(23)14(24)7-10)12(9-19)17(22-16(11)20)27-5-1-2-6-28(21,25)26/h3-4,7,23-24H,1-2,5-6H2,(H2,20,22)(H2,21,25,26)
InChIKeyACQMHCOLFDRRQF-UHFFFAOYSA-N
XLogP1.65
TPSA187.11 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.49
LogP ≤ 51.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

4-[[6-amino-3,5-dicyano-4-(4-hydroxy-3,5-dimethoxyphenyl)-2-pyridinyl]sulfanyl]butane-1-sulfonamide
CID 135981007
2-amino-4-(3,5-dihydroxyphenyl)-6-(3-hydroxypropylsulfanyl)pyridine-3,5-dicarbonitrile
CID 58739840
2-amino-6-(2-hydroxyethylsulfanyl)-4-(4-hydroxy-3-methoxyphenyl)pyridine-3,5-dicarbonitrile
CID 135980988
2-amino-4-(4-bromophenyl)-6-(2-hydroxyethylsulfanyl)pyridine-3,5-dicarbonitrile
CID 28622154
2-[[6-amino-3,5-dicyano-4-(3-ethoxy-4-hydroxyphenyl)-2-pyridinyl]sulfanyl]acetamide
CID 135980919
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
3-[[6-amino-3,5-dicyano-4-(4-ethylphenyl)-2-pyridinyl]sulfanyl]propanoic acid
CID 53270244
methyl 2-[[6-amino-3,5-dicyano-4-(3,4-dimethoxyphenyl)-2-pyridinyl]sulfanyl]acetate
CID 58739672
methyl 2-[[6-amino-3,5-dicyano-4-(3-hydroxyphenyl)-2-pyridinyl]sulfanyl]acetate
CID 58739832
2-amino-6-(2-cyanoethylsulfanyl)-4-[4-(2-hydroxyethoxy)phenyl]pyridine-3,5-dicarbonitrile
CID 169151815
3-[[6-amino-3,5-dicyano-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-(3-methylphenyl)propanamide
CID 23945196

Frequently Asked Questions

What is the IUPAC name of 4-[[6-amino-3,5-dicyano-4-(3,4-dihydroxyphenyl)-2-pyridinyl]sulfanyl]butane-1-sulfonamide?
The IUPAC name of 4-[[6-amino-3,5-dicyano-4-(3,4-dihydroxyphenyl)-2-pyridinyl]sulfanyl]butane-1-sulfonamide (CID 135980930) is 4-[[6-amino-3,5-dicyano-4-(3,4-dihydroxyphenyl)-2-pyridinyl]sulfanyl]butane-1-sulfonamide.
What is the SMILES notation for 4-[[6-amino-3,5-dicyano-4-(3,4-dihydroxyphenyl)-2-pyridinyl]sulfanyl]butane-1-sulfonamide?
The canonical SMILES for 4-[[6-amino-3,5-dicyano-4-(3,4-dihydroxyphenyl)-2-pyridinyl]sulfanyl]butane-1-sulfonamide is N#Cc1c(N)nc(SCCCCS(N)(=O)=O)c(C#N)c1-c1ccc(O)c(O)c1.
What is the InChIKey of 4-[[6-amino-3,5-dicyano-4-(3,4-dihydroxyphenyl)-2-pyridinyl]sulfanyl]butane-1-sulfonamide?
The InChIKey is ACQMHCOLFDRRQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O4S2/c18-8-11-15(10-3-4-13(23)14(24)7-10)12(9-19)17(22-16(11)20)27-5-1-2-6-28(21,25)26/h3-4,7,23-24H,1-2,5-6H2,(H2,20,22)(H2,21,25,26).
What are the key properties of 4-[[6-amino-3,5-dicyano-4-(3,4-dihydroxyphenyl)-2-pyridinyl]sulfanyl]butane-1-sulfonamide?
4-[[6-amino-3,5-dicyano-4-(3,4-dihydroxyphenyl)-2-pyridinyl]sulfanyl]butane-1-sulfonamide has a molecular weight of 419.49 g/mol, XLogP of 1.65, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-amino-3,5-dicyano-4-(3,4-dihydroxyphenyl)-2-pyridinyl]sulfanyl]butane-1-sulfonamide is sourced from PubChem (CID 135980930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).