2-[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]phenyl]ethyl hydrogen sulfate

C11H10Cl2N4O4S — CID 101054965

IUPAC2-[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]phenyl]ethyl hydrogen sulfate
SMILESO=S(=O)(O)OCCc1ccc(Nc2nc(Cl)nc(Cl)n2)cc1
InChIInChI=1S/C11H10Cl2N4O4S/c12-9-15-10(13)17-11(16-9)14-8-3-1-7(2-4-8)5-6-21-22(18,19)20/h1-4H,5-6H2,(H,18,19,20)(H,14,15,16,17)
InChIKeyHYOHORZYVMJMGT-UHFFFAOYSA-N
MW365.20 g/mol
LogP2.28
Rot. Bonds6

About 2-[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]phenyl]ethyl hydrogen sulfate

2-[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]phenyl]ethyl hydrogen sulfate (PubChem CID 101054965) has the molecular formula C11H10Cl2N4O4S and a molecular weight of 365.20 g/mol. Its IUPAC name is 2-[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]phenyl]ethyl hydrogen sulfate.

Molecular Properties

Compound Name2-[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]phenyl]ethyl hydrogen sulfate
PubChem CID101054965
Molecular FormulaC11H10Cl2N4O4S
Molecular Weight365.20 g/mol
Exact Mass363.98
IUPAC Name2-[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]phenyl]ethyl hydrogen sulfate
SMILESO=S(=O)(O)OCCc1ccc(Nc2nc(Cl)nc(Cl)n2)cc1
InChIInChI=1S/C11H10Cl2N4O4S/c12-9-15-10(13)17-11(16-9)14-8-3-1-7(2-4-8)5-6-21-22(18,19)20/h1-4H,5-6H2,(H,18,19,20)(H,14,15,16,17)
InChIKeyHYOHORZYVMJMGT-UHFFFAOYSA-N
XLogP2.28
TPSA114.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.20
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[[4-chloro-6-[3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
CID 155077928
2-[6-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)amino]naphthalen-2-yl]sulfonylethyl hydrogen sulfate
CID 89361531
4-[[4-chloro-6-[2-(2-sulfooxyethylsulfonyl)ethylamino]-1,3,5-triazin-2-yl]amino]-2-methylbenzenesulfonic acid
CID 20705358
4,6-dichloro-N-[4-(4-ethylphenyl)phenyl]-1,3,5-triazin-2-amine
CID 135338335
4,6-dichloro-N-[4-[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]phenoxy]phenyl]-1,3,5-triazin-2-amine
CID 102176522
2-[4-[[4-[3-(carbamoylamino)-4-methylanilino]-6-chloro-1,3,5-triazin-2-yl]amino]phenyl]sulfanylethyl hydrogen sulfate
CID 142234900
2-[4-[(5-bromopyrimidin-2-yl)amino]phenyl]ethyl methanesulfonate
CID 86660117
[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]phenyl] hydrogen sulfite
CID 56978378
7-[[4-chloro-6-[4-(2-sulfooxyethylsulfanyl)anilino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-methylnaphthalene-2-sulfonic acid
CID 142234891
5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-[1-[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 100918856
sodium;5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-[(E)-2-[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid;hydron
CID 87355454
disodium;5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-[2-[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid;hydride
CID 173455880

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]phenyl]ethyl hydrogen sulfate?
The IUPAC name of 2-[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]phenyl]ethyl hydrogen sulfate (CID 101054965) is 2-[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]phenyl]ethyl hydrogen sulfate.
What is the SMILES notation for 2-[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]phenyl]ethyl hydrogen sulfate?
The canonical SMILES for 2-[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]phenyl]ethyl hydrogen sulfate is O=S(=O)(O)OCCc1ccc(Nc2nc(Cl)nc(Cl)n2)cc1.
What is the InChIKey of 2-[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]phenyl]ethyl hydrogen sulfate?
The InChIKey is HYOHORZYVMJMGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10Cl2N4O4S/c12-9-15-10(13)17-11(16-9)14-8-3-1-7(2-4-8)5-6-21-22(18,19)20/h1-4H,5-6H2,(H,18,19,20)(H,14,15,16,17).
What are the key properties of 2-[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]phenyl]ethyl hydrogen sulfate?
2-[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]phenyl]ethyl hydrogen sulfate has a molecular weight of 365.20 g/mol, XLogP of 2.28, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]phenyl]ethyl hydrogen sulfate is sourced from PubChem (CID 101054965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).