2-[2-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)amino]ethylsulfonyl]ethyl hydrogen sulfate

C8H13ClN4O6S2 — CID 23405192

IUPAC2-[2-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)amino]ethylsulfonyl]ethyl hydrogen sulfate
SMILESCc1nc(Cl)nc(NCCS(=O)(=O)CCOS(=O)(=O)O)n1
InChIInChI=1S/C8H13ClN4O6S2/c1-6-11-7(9)13-8(12-6)10-2-4-20(14,15)5-3-19-21(16,17)18/h2-5H2,1H3,(H,16,17,18)(H,10,11,12,13)
InChIKeyPSDUNVSDSSRCNM-UHFFFAOYSA-N
MW360.80 g/mol
LogP-0.52
Rot. Bonds8

About 2-[2-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)amino]ethylsulfonyl]ethyl hydrogen sulfate

2-[2-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)amino]ethylsulfonyl]ethyl hydrogen sulfate (PubChem CID 23405192) has the molecular formula C8H13ClN4O6S2 and a molecular weight of 360.80 g/mol. Its IUPAC name is 2-[2-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)amino]ethylsulfonyl]ethyl hydrogen sulfate.

Molecular Properties

Compound Name2-[2-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)amino]ethylsulfonyl]ethyl hydrogen sulfate
PubChem CID23405192
Molecular FormulaC8H13ClN4O6S2
Molecular Weight360.80 g/mol
Exact Mass360.00
IUPAC Name2-[2-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)amino]ethylsulfonyl]ethyl hydrogen sulfate
SMILESCc1nc(Cl)nc(NCCS(=O)(=O)CCOS(=O)(=O)O)n1
InChIInChI=1S/C8H13ClN4O6S2/c1-6-11-7(9)13-8(12-6)10-2-4-20(14,15)5-3-19-21(16,17)18/h2-5H2,1H3,(H,16,17,18)(H,10,11,12,13)
InChIKeyPSDUNVSDSSRCNM-UHFFFAOYSA-N
XLogP-0.52
TPSA148.44 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.80
LogP ≤ 5-0.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)amino]ethylsulfonyl]ethyl hydrogen sulfate?
The IUPAC name of 2-[2-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)amino]ethylsulfonyl]ethyl hydrogen sulfate (CID 23405192) is 2-[2-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)amino]ethylsulfonyl]ethyl hydrogen sulfate.
What is the SMILES notation for 2-[2-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)amino]ethylsulfonyl]ethyl hydrogen sulfate?
The canonical SMILES for 2-[2-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)amino]ethylsulfonyl]ethyl hydrogen sulfate is Cc1nc(Cl)nc(NCCS(=O)(=O)CCOS(=O)(=O)O)n1.
What is the InChIKey of 2-[2-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)amino]ethylsulfonyl]ethyl hydrogen sulfate?
The InChIKey is PSDUNVSDSSRCNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13ClN4O6S2/c1-6-11-7(9)13-8(12-6)10-2-4-20(14,15)5-3-19-21(16,17)18/h2-5H2,1H3,(H,16,17,18)(H,10,11,12,13).
What are the key properties of 2-[2-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)amino]ethylsulfonyl]ethyl hydrogen sulfate?
2-[2-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)amino]ethylsulfonyl]ethyl hydrogen sulfate has a molecular weight of 360.80 g/mol, XLogP of -0.52, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)amino]ethylsulfonyl]ethyl hydrogen sulfate is sourced from PubChem (CID 23405192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).