2-[3-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)-ethylamino]phenyl]sulfonylethyl hydrogen sulfate

C14H17ClN4O6S2 — CID 23405189

IUPAC2-[3-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)-ethylamino]phenyl]sulfonylethyl hydrogen sulfate
SMILESCCN(c1cccc(S(=O)(=O)CCOS(=O)(=O)O)c1)c1nc(C)nc(Cl)n1
InChIInChI=1S/C14H17ClN4O6S2/c1-3-19(14-17-10(2)16-13(15)18-14)11-5-4-6-12(9-11)26(20,21)8-7-25-27(22,23)24/h4-6,9H,3,7-8H2,1-2H3,(H,22,23,24)
InChIKeyMNNFVVJGGSUEFJ-UHFFFAOYSA-N
MW436.90 g/mol
LogP1.58
Rot. Bonds8

About 2-[3-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)-ethylamino]phenyl]sulfonylethyl hydrogen sulfate

2-[3-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)-ethylamino]phenyl]sulfonylethyl hydrogen sulfate (PubChem CID 23405189) has the molecular formula C14H17ClN4O6S2 and a molecular weight of 436.90 g/mol. Its IUPAC name is 2-[3-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)-ethylamino]phenyl]sulfonylethyl hydrogen sulfate.

Molecular Properties

Compound Name2-[3-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)-ethylamino]phenyl]sulfonylethyl hydrogen sulfate
PubChem CID23405189
Molecular FormulaC14H17ClN4O6S2
Molecular Weight436.90 g/mol
Exact Mass436.03
IUPAC Name2-[3-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)-ethylamino]phenyl]sulfonylethyl hydrogen sulfate
SMILESCCN(c1cccc(S(=O)(=O)CCOS(=O)(=O)O)c1)c1nc(C)nc(Cl)n1
InChIInChI=1S/C14H17ClN4O6S2/c1-3-19(14-17-10(2)16-13(15)18-14)11-5-4-6-12(9-11)26(20,21)8-7-25-27(22,23)24/h4-6,9H,3,7-8H2,1-2H3,(H,22,23,24)
InChIKeyMNNFVVJGGSUEFJ-UHFFFAOYSA-N
XLogP1.58
TPSA139.65 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.90
LogP ≤ 51.58
H-Bond Donors ≤ 51
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-[3-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)-ethylamino]phenyl]sulfonylethyl hydrogen sulfate?
The IUPAC name of 2-[3-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)-ethylamino]phenyl]sulfonylethyl hydrogen sulfate (CID 23405189) is 2-[3-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)-ethylamino]phenyl]sulfonylethyl hydrogen sulfate.
What is the SMILES notation for 2-[3-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)-ethylamino]phenyl]sulfonylethyl hydrogen sulfate?
The canonical SMILES for 2-[3-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)-ethylamino]phenyl]sulfonylethyl hydrogen sulfate is CCN(c1cccc(S(=O)(=O)CCOS(=O)(=O)O)c1)c1nc(C)nc(Cl)n1.
What is the InChIKey of 2-[3-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)-ethylamino]phenyl]sulfonylethyl hydrogen sulfate?
The InChIKey is MNNFVVJGGSUEFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN4O6S2/c1-3-19(14-17-10(2)16-13(15)18-14)11-5-4-6-12(9-11)26(20,21)8-7-25-27(22,23)24/h4-6,9H,3,7-8H2,1-2H3,(H,22,23,24).
What are the key properties of 2-[3-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)-ethylamino]phenyl]sulfonylethyl hydrogen sulfate?
2-[3-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)-ethylamino]phenyl]sulfonylethyl hydrogen sulfate has a molecular weight of 436.90 g/mol, XLogP of 1.58, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)-ethylamino]phenyl]sulfonylethyl hydrogen sulfate is sourced from PubChem (CID 23405189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).