2-[2-[[5-cyano-4-methyl-6-[2-(trioxidanylsulfanyloxy)ethylamino]-2-pyridinyl]amino]ethylsulfonyl]ethyl hydrogen sulfate

C13H20N4O10S3 — CID 59847316

IUPAC2-[2-[[5-cyano-4-methyl-6-[2-(trioxidanylsulfanyloxy)ethylamino]-2-pyridinyl]amino]ethylsulfonyl]ethyl hydrogen sulfate
SMILESCc1cc(NCCS(=O)(=O)CCOS(=O)(=O)O)nc(NCCOSOOO)c1C#N
InChIInChI=1S/C13H20N4O10S3/c1-10-8-12(15-3-6-29(19,20)7-5-25-30(21,22)23)17-13(11(10)9-14)16-2-4-24-28-27-26-18/h8,18H,2-7H2,1H3,(H2,15,16,17)(H,21,22,23)
InChIKeySXEJOGFVOGMKMC-UHFFFAOYSA-N
MW488.52 g/mol
LogP0.32
Rot. Bonds15

About 2-[2-[[5-cyano-4-methyl-6-[2-(trioxidanylsulfanyloxy)ethylamino]-2-pyridinyl]amino]ethylsulfonyl]ethyl hydrogen sulfate

2-[2-[[5-cyano-4-methyl-6-[2-(trioxidanylsulfanyloxy)ethylamino]-2-pyridinyl]amino]ethylsulfonyl]ethyl hydrogen sulfate (PubChem CID 59847316) has the molecular formula C13H20N4O10S3 and a molecular weight of 488.52 g/mol. Its IUPAC name is 2-[2-[[5-cyano-4-methyl-6-[2-(trioxidanylsulfanyloxy)ethylamino]-2-pyridinyl]amino]ethylsulfonyl]ethyl hydrogen sulfate.

Molecular Properties

Compound Name2-[2-[[5-cyano-4-methyl-6-[2-(trioxidanylsulfanyloxy)ethylamino]-2-pyridinyl]amino]ethylsulfonyl]ethyl hydrogen sulfate
PubChem CID59847316
Molecular FormulaC13H20N4O10S3
Molecular Weight488.52 g/mol
Exact Mass488.03
IUPAC Name2-[2-[[5-cyano-4-methyl-6-[2-(trioxidanylsulfanyloxy)ethylamino]-2-pyridinyl]amino]ethylsulfonyl]ethyl hydrogen sulfate
SMILESCc1cc(NCCS(=O)(=O)CCOS(=O)(=O)O)nc(NCCOSOOO)c1C#N
InChIInChI=1S/C13H20N4O10S3/c1-10-8-12(15-3-6-29(19,20)7-5-25-30(21,22)23)17-13(11(10)9-14)16-2-4-24-28-27-26-18/h8,18H,2-7H2,1H3,(H2,15,16,17)(H,21,22,23)
InChIKeySXEJOGFVOGMKMC-UHFFFAOYSA-N
XLogP0.32
TPSA206.40 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.52
LogP ≤ 50.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Analyze 2-[2-[[5-cyano-4-methyl-6-[2-(trioxidanylsulfanyloxy)ethylamino]-2-pyridinyl]amino]ethylsulfonyl]ethyl hydrogen sulfate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-[[3-cyano-4-methyl-6-(2-sulfooxyethylamino)-2-pyridinyl]amino]ethylsulfonyl]ethyl hydrogen sulfate
CID 89226456
6-[2-(2-hydroxyethylsulfonyl)ethylamino]-2-(3-methoxypropylamino)-4-methylpyridine-3-carbonitrile
CID 59847379
2,6-bis[2-(dimethylamino)ethylamino]-4-methylpyridine-3-carbonitrile
CID 46927197
2-[2-[[5-amino-6-[2-(2-hydroxyethylsulfonyl)ethylamino]-4-methyl-2-pyridinyl]amino]ethylsulfonyl]ethanol
CID 71220747
2-[4-[[5-cyano-4-methyl-2-(2-sulfooxyethylamino)-6-[2-(2-sulfooxyethylsulfonyl)ethylamino]-3-pyridinyl]diazenyl]-3-sulfophenyl]benzo[e]benzotriazole-6,8-disulfonic acid
CID 59847323
2-[[4,5-dimethyl-6-(2-sulfooxyethylamino)-2-[2-(2-sulfooxyethylsulfonyl)ethylamino]-3-pyridinyl]diazenyl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid
CID 163736510
2-(2-ethylsulfonylethylamino)-4-methylpyridine-3-carbonitrile
CID 113412232
2-[2-[[6-(3-methoxypropylamino)-4-methyl-2-pyridinyl]-methylamino]ethylsulfonyl]ethyl hydrogen sulfate
CID 59847282
2-chloro-6-[2-(2-hydroxyethylsulfanyl)ethylamino]-4-methylpyridine-3-carbonitrile;6-chloro-2-[2-(2-hydroxyethylsulfanyl)ethylamino]-4-methylpyridine-3-carbonitrile
CID 157119840
6-[[(E)-3-methoxyprop-1-enyl]amino]-2-(3-methoxypropylamino)-4-methylpyridine-3-carbonitrile
CID 163940505
2-amino-6-[2-(4-hydroxybutoxy)ethylamino]-4-methylpyridine-3-carbonitrile
CID 59865318
4-[[4-chloro-6-[2-(2-sulfooxyethylsulfonyl)ethylamino]-1,3,5-triazin-2-yl]amino]-2-methylbenzenesulfonic acid
CID 20705358

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[5-cyano-4-methyl-6-[2-(trioxidanylsulfanyloxy)ethylamino]-2-pyridinyl]amino]ethylsulfonyl]ethyl hydrogen sulfate?
The IUPAC name of 2-[2-[[5-cyano-4-methyl-6-[2-(trioxidanylsulfanyloxy)ethylamino]-2-pyridinyl]amino]ethylsulfonyl]ethyl hydrogen sulfate (CID 59847316) is 2-[2-[[5-cyano-4-methyl-6-[2-(trioxidanylsulfanyloxy)ethylamino]-2-pyridinyl]amino]ethylsulfonyl]ethyl hydrogen sulfate.
What is the SMILES notation for 2-[2-[[5-cyano-4-methyl-6-[2-(trioxidanylsulfanyloxy)ethylamino]-2-pyridinyl]amino]ethylsulfonyl]ethyl hydrogen sulfate?
The canonical SMILES for 2-[2-[[5-cyano-4-methyl-6-[2-(trioxidanylsulfanyloxy)ethylamino]-2-pyridinyl]amino]ethylsulfonyl]ethyl hydrogen sulfate is Cc1cc(NCCS(=O)(=O)CCOS(=O)(=O)O)nc(NCCOSOOO)c1C#N.
What is the InChIKey of 2-[2-[[5-cyano-4-methyl-6-[2-(trioxidanylsulfanyloxy)ethylamino]-2-pyridinyl]amino]ethylsulfonyl]ethyl hydrogen sulfate?
The InChIKey is SXEJOGFVOGMKMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O10S3/c1-10-8-12(15-3-6-29(19,20)7-5-25-30(21,22)23)17-13(11(10)9-14)16-2-4-24-28-27-26-18/h8,18H,2-7H2,1H3,(H2,15,16,17)(H,21,22,23).
What are the key properties of 2-[2-[[5-cyano-4-methyl-6-[2-(trioxidanylsulfanyloxy)ethylamino]-2-pyridinyl]amino]ethylsulfonyl]ethyl hydrogen sulfate?
2-[2-[[5-cyano-4-methyl-6-[2-(trioxidanylsulfanyloxy)ethylamino]-2-pyridinyl]amino]ethylsulfonyl]ethyl hydrogen sulfate has a molecular weight of 488.52 g/mol, XLogP of 0.32, 15 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[5-cyano-4-methyl-6-[2-(trioxidanylsulfanyloxy)ethylamino]-2-pyridinyl]amino]ethylsulfonyl]ethyl hydrogen sulfate is sourced from PubChem (CID 59847316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).