[3-[[4-[[4-[(4-amino-1,3,5-triazin-2-yl)amino]-5-methoxysulfonylnaphthalen-1-yl]diazenyl]-7-methoxysulfonylnaphthalen-1-yl]diazenyl]-4-methoxysulfonylphenyl]methanesulfonic acid

C33H29N9O12S4 — CID 158738634

IUPAC[3-[[4-[[4-[(4-amino-1,3,5-triazin-2-yl)amino]-5-methoxysulfonylnaphthalen-1-yl]diazenyl]-7-methoxysulfonylnaphthalen-1-yl]diazenyl]-4-methoxysulfonylphenyl]methanesulfonic acid
SMILESCOS(=O)(=O)c1ccc2c(/N=N/c3ccc(Nc4ncnc(N)n4)c4c(S(=O)(=O)OC)cccc34)ccc(/N=N/c3cc(CS(=O)(=O)O)ccc3S(=O)(=O)OC)c2c1
InChIInChI=1S/C33H29N9O12S4/c1-52-56(46,47)20-8-9-21-23(16-20)26(41-42-28-15-19(17-55(43,44)45)7-14-29(28)57(48,49)53-2)11-10-24(21)39-40-25-12-13-27(37-33-36-18-35-32(34)38-33)31-22(25)5-4-6-30(31)58(50,51)54-3/h4-16,18H,17H2,1-3H3,(H,43,44,45)(H3,34,35,36,37,38)/b40-39+,42-41+
InChIKeyAZXDRQZVCPFJNL-HHKNSCEGSA-N
MW871.91 g/mol
LogP5.73
Rot. Bonds14

About [3-[[4-[[4-[(4-amino-1,3,5-triazin-2-yl)amino]-5-methoxysulfonylnaphthalen-1-yl]diazenyl]-7-methoxysulfonylnaphthalen-1-yl]diazenyl]-4-methoxysulfonylphenyl]methanesulfonic acid

[3-[[4-[[4-[(4-amino-1,3,5-triazin-2-yl)amino]-5-methoxysulfonylnaphthalen-1-yl]diazenyl]-7-methoxysulfonylnaphthalen-1-yl]diazenyl]-4-methoxysulfonylphenyl]methanesulfonic acid (PubChem CID 158738634) has the molecular formula C33H29N9O12S4 and a molecular weight of 871.91 g/mol. Its IUPAC name is [3-[[4-[[4-[(4-amino-1,3,5-triazin-2-yl)amino]-5-methoxysulfonylnaphthalen-1-yl]diazenyl]-7-methoxysulfonylnaphthalen-1-yl]diazenyl]-4-methoxysulfonylphenyl]methanesulfonic acid.

Molecular Properties

Compound Name[3-[[4-[[4-[(4-amino-1,3,5-triazin-2-yl)amino]-5-methoxysulfonylnaphthalen-1-yl]diazenyl]-7-methoxysulfonylnaphthalen-1-yl]diazenyl]-4-methoxysulfonylphenyl]methanesulfonic acid
PubChem CID158738634
Molecular FormulaC33H29N9O12S4
Molecular Weight871.91 g/mol
Exact Mass871.08
IUPAC Name[3-[[4-[[4-[(4-amino-1,3,5-triazin-2-yl)amino]-5-methoxysulfonylnaphthalen-1-yl]diazenyl]-7-methoxysulfonylnaphthalen-1-yl]diazenyl]-4-methoxysulfonylphenyl]methanesulfonic acid
SMILESCOS(=O)(=O)c1ccc2c(/N=N/c3ccc(Nc4ncnc(N)n4)c4c(S(=O)(=O)OC)cccc34)ccc(/N=N/c3cc(CS(=O)(=O)O)ccc3S(=O)(=O)OC)c2c1
InChIInChI=1S/C33H29N9O12S4/c1-52-56(46,47)20-8-9-21-23(16-20)26(41-42-28-15-19(17-55(43,44)45)7-14-29(28)57(48,49)53-2)11-10-24(21)39-40-25-12-13-27(37-33-36-18-35-32(34)38-33)31-22(25)5-4-6-30(31)58(50,51)54-3/h4-16,18H,17H2,1-3H3,(H,43,44,45)(H3,34,35,36,37,38)/b40-39+,42-41+
InChIKeyAZXDRQZVCPFJNL-HHKNSCEGSA-N
XLogP5.73
TPSA310.64 Ų
H-Bond Donors3
H-Bond Acceptors20
Rotatable Bonds14
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500871.91
LogP ≤ 55.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze [3-[[4-[[4-[(4-amino-1,3,5-triazin-2-yl)amino]-5-methoxysulfonylnaphthalen-1-yl]diazenyl]-7-methoxysulfonylnaphthalen-1-yl]diazenyl]-4-methoxysulfonylphenyl]methanesulfonic acid with MolForge

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Related Compounds

2-[[4-[[4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-7-sulfonaphthalen-1-yl]diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]benzene-1,4-disulfonic acid
CID 11970962
[3-[[1-amino-7-[[5-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-2-(sulfomethyl)phenyl]diazenyl]-8-hydroxy-6-methoxysulfonyl-3-(sulfomethyl)naphthalen-2-yl]diazenyl]-4-methoxysulfonylphenyl]methanesulfonic acid
CID 158719688
[3-[[4-[[4-[(6-anilino-1-hydroxy-3-methylsulfonyloxynaphthalen-2-yl)diazenyl]-3-ethoxy-7-methoxysulfonylnaphthalen-1-yl]diazenyl]naphthalen-1-yl]diazenyl]-4-methylsulfonyloxyphenyl]methanesulfonic acid
CID 135779211
[2-[[4-amino-6-[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]amino]-4-methoxysulfonylphenyl]methanesulfonic acid
CID 160922014
CID 131883720
CID 131883720
8-[(4-aminonaphthalen-1-yl)diazenyl]-5-phenyldiazenylnaphthalene-2-sulfonic acid;8-amino-5-[(4-phenyldiazenylnaphthalen-1-yl)diazenyl]naphthalene-1-sulfonic acid;8-amino-5-[(4-phenyldiazenylnaphthalen-1-yl)diazenyl]naphthalene-2-sulfonic acid;8-anilino-5-[[4-(naphthalen-1-yldiazenyl)-7-sulfonaphthalen-1-yl]diazenyl]naphthalene-1-sulfonic acid;8-benzyl-5-[(4-phenyldiazenylnaphthalen-1-yl)diazenyl]naphthalene-1-sulfonic acid;4-[(4-phenyldiazenylnaphthalen-1-yl)diazenyl]naphthalen-1-amine;decakis(sulfur trioxide)
CID 161262136
3-hydroxy-7-methoxysulfonyl-4-[(4-sulfonaphthalen-1-yl)diazenyl]naphthalene-2-sulfonic acid
CID 136594043
dimethyl 6-[(7-methoxysulfonyl-4-phenyldiazenylnaphthalen-1-yl)diazenyl]naphthalene-1,3-disulfonate
CID 58234116
CID 170845569
CID 170845569
8-anilino-5-[[5-[3-[(4-anilino-5-sulfonaphthalen-1-yl)diazenyl]-4-methoxyphenyl]sulfonylsulfanyl-2-methoxyphenyl]diazenyl]naphthalene-1-sulfonic acid
CID 4047079
[4-[[4-[[6-amino-1-hydroxy-5-methoxysulfonyl-3-(sulfomethyl)naphthalen-2-yl]diazenyl]-3-methoxysulfonylphenyl]diazenyl]phenyl]methanesulfonic acid
CID 147848492
5-amino-8-[[7-sulfo-4-[(3-sulfophenyl)diazenyl]naphthalen-1-yl]diazenyl]naphthalene-1-sulfonic acid
CID 88888450

Frequently Asked Questions

What is the IUPAC name of [3-[[4-[[4-[(4-amino-1,3,5-triazin-2-yl)amino]-5-methoxysulfonylnaphthalen-1-yl]diazenyl]-7-methoxysulfonylnaphthalen-1-yl]diazenyl]-4-methoxysulfonylphenyl]methanesulfonic acid?
The IUPAC name of [3-[[4-[[4-[(4-amino-1,3,5-triazin-2-yl)amino]-5-methoxysulfonylnaphthalen-1-yl]diazenyl]-7-methoxysulfonylnaphthalen-1-yl]diazenyl]-4-methoxysulfonylphenyl]methanesulfonic acid (CID 158738634) is [3-[[4-[[4-[(4-amino-1,3,5-triazin-2-yl)amino]-5-methoxysulfonylnaphthalen-1-yl]diazenyl]-7-methoxysulfonylnaphthalen-1-yl]diazenyl]-4-methoxysulfonylphenyl]methanesulfonic acid.
What is the SMILES notation for [3-[[4-[[4-[(4-amino-1,3,5-triazin-2-yl)amino]-5-methoxysulfonylnaphthalen-1-yl]diazenyl]-7-methoxysulfonylnaphthalen-1-yl]diazenyl]-4-methoxysulfonylphenyl]methanesulfonic acid?
The canonical SMILES for [3-[[4-[[4-[(4-amino-1,3,5-triazin-2-yl)amino]-5-methoxysulfonylnaphthalen-1-yl]diazenyl]-7-methoxysulfonylnaphthalen-1-yl]diazenyl]-4-methoxysulfonylphenyl]methanesulfonic acid is COS(=O)(=O)c1ccc2c(/N=N/c3ccc(Nc4ncnc(N)n4)c4c(S(=O)(=O)OC)cccc34)ccc(/N=N/c3cc(CS(=O)(=O)O)ccc3S(=O)(=O)OC)c2c1.
What is the InChIKey of [3-[[4-[[4-[(4-amino-1,3,5-triazin-2-yl)amino]-5-methoxysulfonylnaphthalen-1-yl]diazenyl]-7-methoxysulfonylnaphthalen-1-yl]diazenyl]-4-methoxysulfonylphenyl]methanesulfonic acid?
The InChIKey is AZXDRQZVCPFJNL-HHKNSCEGSA-N. The full InChI is InChI=1S/C33H29N9O12S4/c1-52-56(46,47)20-8-9-21-23(16-20)26(41-42-28-15-19(17-55(43,44)45)7-14-29(28)57(48,49)53-2)11-10-24(21)39-40-25-12-13-27(37-33-36-18-35-32(34)38-33)31-22(25)5-4-6-30(31)58(50,51)54-3/h4-16,18H,17H2,1-3H3,(H,43,44,45)(H3,34,35,36,37,38)/b40-39+,42-41+.
What are the key properties of [3-[[4-[[4-[(4-amino-1,3,5-triazin-2-yl)amino]-5-methoxysulfonylnaphthalen-1-yl]diazenyl]-7-methoxysulfonylnaphthalen-1-yl]diazenyl]-4-methoxysulfonylphenyl]methanesulfonic acid?
[3-[[4-[[4-[(4-amino-1,3,5-triazin-2-yl)amino]-5-methoxysulfonylnaphthalen-1-yl]diazenyl]-7-methoxysulfonylnaphthalen-1-yl]diazenyl]-4-methoxysulfonylphenyl]methanesulfonic acid has a molecular weight of 871.91 g/mol, XLogP of 5.73, 14 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[4-[[4-[(4-amino-1,3,5-triazin-2-yl)amino]-5-methoxysulfonylnaphthalen-1-yl]diazenyl]-7-methoxysulfonylnaphthalen-1-yl]diazenyl]-4-methoxysulfonylphenyl]methanesulfonic acid is sourced from PubChem (CID 158738634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).