6-amino-5-[[4-[[4-chloro-6-(4-ethenylsulfonylanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-4-hydroxy-3-(sulfomethyl)naphthalene-2-sulfonic acid

C28H23ClN8O12S4 — CID 163619244

IUPAC6-amino-5-[[4-[[4-chloro-6-(4-ethenylsulfonylanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-4-hydroxy-3-(sulfomethyl)naphthalene-2-sulfonic acid
SMILESC=CS(=O)(=O)c1ccc(Nc2nc(Cl)nc(Nc3ccc(/N=N/c4c(N)ccc5cc(S(=O)(=O)O)c(CS(=O)(=O)O)c(O)c45)c(S(=O)(=O)O)c3)n2)cc1
InChIInChI=1S/C28H23ClN8O12S4/c1-2-50(39,40)17-7-4-15(5-8-17)31-27-33-26(29)34-28(35-27)32-16-6-10-20(22(12-16)53(47,48)49)36-37-24-19(30)9-3-14-11-21(52(44,45)46)18(13-51(41,42)43)25(38)23(14)24/h2-12,38H,1,13,30H2,(H,41,42,43)(H,44,45,46)(H,47,48,49)(H2,31,32,33,34,35)/b37-36+
InChIKeyHMRRDCWOKQQPEB-BSRQYYOTSA-N
MW827.26 g/mol
LogP4.67
Rot. Bonds12

About 6-amino-5-[[4-[[4-chloro-6-(4-ethenylsulfonylanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-4-hydroxy-3-(sulfomethyl)naphthalene-2-sulfonic acid

6-amino-5-[[4-[[4-chloro-6-(4-ethenylsulfonylanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-4-hydroxy-3-(sulfomethyl)naphthalene-2-sulfonic acid (PubChem CID 163619244) has the molecular formula C28H23ClN8O12S4 and a molecular weight of 827.26 g/mol. Its IUPAC name is 6-amino-5-[[4-[[4-chloro-6-(4-ethenylsulfonylanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-4-hydroxy-3-(sulfomethyl)naphthalene-2-sulfonic acid.

Molecular Properties

Compound Name6-amino-5-[[4-[[4-chloro-6-(4-ethenylsulfonylanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-4-hydroxy-3-(sulfomethyl)naphthalene-2-sulfonic acid
PubChem CID163619244
Molecular FormulaC28H23ClN8O12S4
Molecular Weight827.26 g/mol
Exact Mass826.00
IUPAC Name6-amino-5-[[4-[[4-chloro-6-(4-ethenylsulfonylanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-4-hydroxy-3-(sulfomethyl)naphthalene-2-sulfonic acid
SMILESC=CS(=O)(=O)c1ccc(Nc2nc(Cl)nc(Nc3ccc(/N=N/c4c(N)ccc5cc(S(=O)(=O)O)c(CS(=O)(=O)O)c(O)c45)c(S(=O)(=O)O)c3)n2)cc1
InChIInChI=1S/C28H23ClN8O12S4/c1-2-50(39,40)17-7-4-15(5-8-17)31-27-33-26(29)34-28(35-27)32-16-6-10-20(22(12-16)53(47,48)49)36-37-24-19(30)9-3-14-11-21(52(44,45)46)18(13-51(41,42)43)25(38)23(14)24/h2-12,38H,1,13,30H2,(H,41,42,43)(H,44,45,46)(H,47,48,49)(H2,31,32,33,34,35)/b37-36+
InChIKeyHMRRDCWOKQQPEB-BSRQYYOTSA-N
XLogP4.67
TPSA330.95 Ų
H-Bond Donors7
H-Bond Acceptors17
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500827.26
LogP ≤ 54.67
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 6-amino-5-[[4-[[4-chloro-6-(4-ethenylsulfonylanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-4-hydroxy-3-(sulfomethyl)naphthalene-2-sulfonic acid with MolForge

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Related Compounds

6-amino-5-[[4-[[4-chloro-6-(4-methylsulfonylanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
CID 136634101
6-amino-5-[[4-[[2-[[4-chloro-6-(4-ethenylsulfonylanilino)-1,3,5-triazin-2-yl]amino]-4-(dimethylamino)phenyl]diazenyl]-2-sulfophenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
CID 144979852
6-amino-5-[[5-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-4-[(4-ethenylsulfonylphenyl)diazenyl]-2-sulfophenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
CID 136988034
7-[[4-[[4-chloro-6-(4-ethenylsulfonylanilino)-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]-3-methylnaphthalene-1-sulfonic acid
CID 90368986
7-[[4-chloro-6-(4-ethenylsulfonylanilino)-1,3,5-triazin-2-yl]amino]-4-methyl-3-[(2-methyl-5-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
CID 88884189
6-amino-5-[[4-[[2-[[4-chloro-6-[4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)phenyl]diazenyl]-2-sulfophenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
CID 136988070
6-amino-5-[(4-amino-2-sulfophenyl)diazenyl]-4-hydroxynaphthalene-2-sulfonic acid;2-[4-[[4-[2-amino-5-(dimethylamino)anilino]-6-chloro-1,3,5-triazin-2-yl]amino]phenyl]sulfonylethyl hydrogen sulfate
CID 144979865
4-amino-3-[[4-[[4-chloro-6-[methyl-[2-(methylamino)acetyl]amino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid
CID 165366329
4-amino-3,6-bis[[5-[[4-chloro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid
CID 135730189
4-[[4-[3-[[8-amino-7-[(2,5-disulfophenyl)diazenyl]-1-hydroxy-3,6-disulfonaphthalen-2-yl]diazenyl]-4-sulfoanilino]-6-chloro-1,3,5-triazin-2-yl]amino]benzoic acid
CID 135570875
hexasodium;4-amino-3,6-bis[[4-[[4-chloro-6-(3-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonate
CID 135461160
7-[[4-[4-[(2-amino-8-hydroxy-3,6-dimethylnaphthalen-1-yl)diazenyl]-3-sulfoanilino]-6-chloro-1,3,5-triazin-2-yl]amino]-5-methylnaphthalene-1,3-disulfonic acid
CID 135839766

Frequently Asked Questions

What is the IUPAC name of 6-amino-5-[[4-[[4-chloro-6-(4-ethenylsulfonylanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-4-hydroxy-3-(sulfomethyl)naphthalene-2-sulfonic acid?
The IUPAC name of 6-amino-5-[[4-[[4-chloro-6-(4-ethenylsulfonylanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-4-hydroxy-3-(sulfomethyl)naphthalene-2-sulfonic acid (CID 163619244) is 6-amino-5-[[4-[[4-chloro-6-(4-ethenylsulfonylanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-4-hydroxy-3-(sulfomethyl)naphthalene-2-sulfonic acid.
What is the SMILES notation for 6-amino-5-[[4-[[4-chloro-6-(4-ethenylsulfonylanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-4-hydroxy-3-(sulfomethyl)naphthalene-2-sulfonic acid?
The canonical SMILES for 6-amino-5-[[4-[[4-chloro-6-(4-ethenylsulfonylanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-4-hydroxy-3-(sulfomethyl)naphthalene-2-sulfonic acid is C=CS(=O)(=O)c1ccc(Nc2nc(Cl)nc(Nc3ccc(/N=N/c4c(N)ccc5cc(S(=O)(=O)O)c(CS(=O)(=O)O)c(O)c45)c(S(=O)(=O)O)c3)n2)cc1.
What is the InChIKey of 6-amino-5-[[4-[[4-chloro-6-(4-ethenylsulfonylanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-4-hydroxy-3-(sulfomethyl)naphthalene-2-sulfonic acid?
The InChIKey is HMRRDCWOKQQPEB-BSRQYYOTSA-N. The full InChI is InChI=1S/C28H23ClN8O12S4/c1-2-50(39,40)17-7-4-15(5-8-17)31-27-33-26(29)34-28(35-27)32-16-6-10-20(22(12-16)53(47,48)49)36-37-24-19(30)9-3-14-11-21(52(44,45)46)18(13-51(41,42)43)25(38)23(14)24/h2-12,38H,1,13,30H2,(H,41,42,43)(H,44,45,46)(H,47,48,49)(H2,31,32,33,34,35)/b37-36+.
What are the key properties of 6-amino-5-[[4-[[4-chloro-6-(4-ethenylsulfonylanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-4-hydroxy-3-(sulfomethyl)naphthalene-2-sulfonic acid?
6-amino-5-[[4-[[4-chloro-6-(4-ethenylsulfonylanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-4-hydroxy-3-(sulfomethyl)naphthalene-2-sulfonic acid has a molecular weight of 827.26 g/mol, XLogP of 4.67, 12 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5-[[4-[[4-chloro-6-(4-ethenylsulfonylanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-4-hydroxy-3-(sulfomethyl)naphthalene-2-sulfonic acid is sourced from PubChem (CID 163619244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).