2-[2-[[3-cyano-4-methyl-6-(2-sulfooxyethylamino)-2-pyridinyl]amino]ethylsulfonyl]ethyl hydrogen sulfate

C13H20N4O10S3 — CID 89226456

IUPAC2-[2-[[3-cyano-4-methyl-6-(2-sulfooxyethylamino)-2-pyridinyl]amino]ethylsulfonyl]ethyl hydrogen sulfate
SMILESCc1cc(NCCOS(=O)(=O)O)nc(NCCS(=O)(=O)CCOS(=O)(=O)O)c1C#N
InChIInChI=1S/C13H20N4O10S3/c1-10-8-12(15-2-4-26-29(20,21)22)17-13(11(10)9-14)16-3-6-28(18,19)7-5-27-30(23,24)25/h8H,2-7H2,1H3,(H2,15,16,17)(H,20,21,22)(H,23,24,25)
InChIKeyXKINIPJGKMQBJB-UHFFFAOYSA-N
MW488.52 g/mol
LogP-0.86
Rot. Bonds13

About 2-[2-[[3-cyano-4-methyl-6-(2-sulfooxyethylamino)-2-pyridinyl]amino]ethylsulfonyl]ethyl hydrogen sulfate

2-[2-[[3-cyano-4-methyl-6-(2-sulfooxyethylamino)-2-pyridinyl]amino]ethylsulfonyl]ethyl hydrogen sulfate (PubChem CID 89226456) has the molecular formula C13H20N4O10S3 and a molecular weight of 488.52 g/mol. Its IUPAC name is 2-[2-[[3-cyano-4-methyl-6-(2-sulfooxyethylamino)-2-pyridinyl]amino]ethylsulfonyl]ethyl hydrogen sulfate.

Molecular Properties

Compound Name2-[2-[[3-cyano-4-methyl-6-(2-sulfooxyethylamino)-2-pyridinyl]amino]ethylsulfonyl]ethyl hydrogen sulfate
PubChem CID89226456
Molecular FormulaC13H20N4O10S3
Molecular Weight488.52 g/mol
Exact Mass488.03
IUPAC Name2-[2-[[3-cyano-4-methyl-6-(2-sulfooxyethylamino)-2-pyridinyl]amino]ethylsulfonyl]ethyl hydrogen sulfate
SMILESCc1cc(NCCOS(=O)(=O)O)nc(NCCS(=O)(=O)CCOS(=O)(=O)O)c1C#N
InChIInChI=1S/C13H20N4O10S3/c1-10-8-12(15-2-4-26-29(20,21)22)17-13(11(10)9-14)16-3-6-28(18,19)7-5-27-30(23,24)25/h8H,2-7H2,1H3,(H2,15,16,17)(H,20,21,22)(H,23,24,25)
InChIKeyXKINIPJGKMQBJB-UHFFFAOYSA-N
XLogP-0.86
TPSA222.08 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.52
LogP ≤ 5-0.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[3-cyano-4-methyl-6-(2-sulfooxyethylamino)-2-pyridinyl]amino]ethylsulfonyl]ethyl hydrogen sulfate?
The IUPAC name of 2-[2-[[3-cyano-4-methyl-6-(2-sulfooxyethylamino)-2-pyridinyl]amino]ethylsulfonyl]ethyl hydrogen sulfate (CID 89226456) is 2-[2-[[3-cyano-4-methyl-6-(2-sulfooxyethylamino)-2-pyridinyl]amino]ethylsulfonyl]ethyl hydrogen sulfate.
What is the SMILES notation for 2-[2-[[3-cyano-4-methyl-6-(2-sulfooxyethylamino)-2-pyridinyl]amino]ethylsulfonyl]ethyl hydrogen sulfate?
The canonical SMILES for 2-[2-[[3-cyano-4-methyl-6-(2-sulfooxyethylamino)-2-pyridinyl]amino]ethylsulfonyl]ethyl hydrogen sulfate is Cc1cc(NCCOS(=O)(=O)O)nc(NCCS(=O)(=O)CCOS(=O)(=O)O)c1C#N.
What is the InChIKey of 2-[2-[[3-cyano-4-methyl-6-(2-sulfooxyethylamino)-2-pyridinyl]amino]ethylsulfonyl]ethyl hydrogen sulfate?
The InChIKey is XKINIPJGKMQBJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O10S3/c1-10-8-12(15-2-4-26-29(20,21)22)17-13(11(10)9-14)16-3-6-28(18,19)7-5-27-30(23,24)25/h8H,2-7H2,1H3,(H2,15,16,17)(H,20,21,22)(H,23,24,25).
What are the key properties of 2-[2-[[3-cyano-4-methyl-6-(2-sulfooxyethylamino)-2-pyridinyl]amino]ethylsulfonyl]ethyl hydrogen sulfate?
2-[2-[[3-cyano-4-methyl-6-(2-sulfooxyethylamino)-2-pyridinyl]amino]ethylsulfonyl]ethyl hydrogen sulfate has a molecular weight of 488.52 g/mol, XLogP of -0.86, 13 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[3-cyano-4-methyl-6-(2-sulfooxyethylamino)-2-pyridinyl]amino]ethylsulfonyl]ethyl hydrogen sulfate is sourced from PubChem (CID 89226456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).