4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-5-hydroxy-7-(4-methyltrioxathietan-4-yl)naphthalene-2-sulfonic acid

C14H10Cl2N4O7S2 — CID 59079119

IUPAC4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-5-hydroxy-7-(4-methyltrioxathietan-4-yl)naphthalene-2-sulfonic acid
SMILESCS1(c2cc(O)c3c(Nc4nc(Cl)nc(Cl)n4)cc(S(=O)(=O)O)cc3c2)OOO1
InChIInChI=1S/C14H10Cl2N4O7S2/c1-28(26-25-27-28)7-2-6-3-8(29(22,23)24)4-9(11(6)10(21)5-7)17-14-19-12(15)18-13(16)20-14/h2-5,21H,1H3,(H,22,23,24)(H,17,18,19,20)
InChIKeyJFEXTCAHFBHCRB-UHFFFAOYSA-N
MW481.30 g/mol
LogP3.54
Rot. Bonds4

About 4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-5-hydroxy-7-(4-methyltrioxathietan-4-yl)naphthalene-2-sulfonic acid

4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-5-hydroxy-7-(4-methyltrioxathietan-4-yl)naphthalene-2-sulfonic acid (PubChem CID 59079119) has the molecular formula C14H10Cl2N4O7S2 and a molecular weight of 481.30 g/mol. Its IUPAC name is 4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-5-hydroxy-7-(4-methyltrioxathietan-4-yl)naphthalene-2-sulfonic acid.

Molecular Properties

Compound Name4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-5-hydroxy-7-(4-methyltrioxathietan-4-yl)naphthalene-2-sulfonic acid
PubChem CID59079119
Molecular FormulaC14H10Cl2N4O7S2
Molecular Weight481.30 g/mol
Exact Mass479.94
IUPAC Name4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-5-hydroxy-7-(4-methyltrioxathietan-4-yl)naphthalene-2-sulfonic acid
SMILESCS1(c2cc(O)c3c(Nc4nc(Cl)nc(Cl)n4)cc(S(=O)(=O)O)cc3c2)OOO1
InChIInChI=1S/C14H10Cl2N4O7S2/c1-28(26-25-27-28)7-2-6-3-8(29(22,23)24)4-9(11(6)10(21)5-7)17-14-19-12(15)18-13(16)20-14/h2-5,21H,1H3,(H,22,23,24)(H,17,18,19,20)
InChIKeyJFEXTCAHFBHCRB-UHFFFAOYSA-N
XLogP3.54
TPSA152.99 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.30
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-5-hydroxy-7-(4-methyltrioxathietan-4-yl)naphthalene-2-sulfonic acid 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

4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-5-hydroxynaphthalene-2,7-disulfonic acid
CID 11048924
disodium;4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-5-oxido-7-sulfonaphthalene-2-sulfonate
CID 102057857
4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-5-hydroxy-7-(4-methyltrioxathietan-4-yl)-6-phenyldiazenylnaphthalene-2-sulfonate
CID 135787074
5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-4-hydroxy-3-[(4-methylphenyl)diazenyl]naphthalene-2,7-disulfonic acid
CID 135755752
5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-3-(4,5-dimethyl-2-sulfophenyl)-4-hydroxynaphthalene-2,7-disulfonic acid
CID 19966396
5-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]-4-hydroxy-3-[(4-methoxyphenyl)diazenyl]naphthalene-2,7-disulfonic acid
CID 136694630
4-(ethylamino)-5-hydroxynaphthalene-2,7-disulfonic acid
CID 23320334
5-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-4-hydroxy-3-phenyldiazenylnaphthalene-2,7-disulfonic acid
CID 136703984
CID 137239117
CID 137239117
Chromotropic acid sodium salt
CID 88518702
4-[[4-chloro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-5-hydroxy-6-[(4-methylphenyl)diazenyl]naphthalene-2-sulfonic acid
CID 137253692
trisodium;2-[[4-chloro-6-[(8-oxido-6-sulfo-3-sulfonatonaphthalen-1-yl)amino]-1,3,5-triazin-2-yl]amino]benzoate
CID 101145753

Frequently Asked Questions

What is the IUPAC name of 4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-5-hydroxy-7-(4-methyltrioxathietan-4-yl)naphthalene-2-sulfonic acid?
The IUPAC name of 4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-5-hydroxy-7-(4-methyltrioxathietan-4-yl)naphthalene-2-sulfonic acid (CID 59079119) is 4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-5-hydroxy-7-(4-methyltrioxathietan-4-yl)naphthalene-2-sulfonic acid.
What is the SMILES notation for 4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-5-hydroxy-7-(4-methyltrioxathietan-4-yl)naphthalene-2-sulfonic acid?
The canonical SMILES for 4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-5-hydroxy-7-(4-methyltrioxathietan-4-yl)naphthalene-2-sulfonic acid is CS1(c2cc(O)c3c(Nc4nc(Cl)nc(Cl)n4)cc(S(=O)(=O)O)cc3c2)OOO1.
What is the InChIKey of 4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-5-hydroxy-7-(4-methyltrioxathietan-4-yl)naphthalene-2-sulfonic acid?
The InChIKey is JFEXTCAHFBHCRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Cl2N4O7S2/c1-28(26-25-27-28)7-2-6-3-8(29(22,23)24)4-9(11(6)10(21)5-7)17-14-19-12(15)18-13(16)20-14/h2-5,21H,1H3,(H,22,23,24)(H,17,18,19,20).
What are the key properties of 4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-5-hydroxy-7-(4-methyltrioxathietan-4-yl)naphthalene-2-sulfonic acid?
4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-5-hydroxy-7-(4-methyltrioxathietan-4-yl)naphthalene-2-sulfonic acid has a molecular weight of 481.30 g/mol, XLogP of 3.54, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-5-hydroxy-7-(4-methyltrioxathietan-4-yl)naphthalene-2-sulfonic acid is sourced from PubChem (CID 59079119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).