2-[[4-fluoro-6-[4-(2-sulfoethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-4-[[6-hydroxy-1,4-dimethyl-2-oxo-5-(sulfomethyl)-3-pyridinyl]diazenyl]benzenesulfonic acid

C25H25FN8O13S4 — CID 135430264

IUPAC2-[[4-fluoro-6-[4-(2-sulfoethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-4-[[6-hydroxy-1,4-dimethyl-2-oxo-5-(sulfomethyl)-3-pyridinyl]diazenyl]benzenesulfonic acid
SMILESCc1c(CS(=O)(=O)O)c(O)n(C)c(=O)c1/N=N/c1ccc(S(=O)(=O)O)c(Nc2nc(F)nc(Nc3ccc(S(=O)(=O)CCS(=O)(=O)O)cc3)n2)c1
InChIInChI=1S/C25H25FN8O13S4/c1-13-17(12-50(42,43)44)21(35)34(2)22(36)20(13)33-32-15-5-8-19(51(45,46)47)18(11-15)28-25-30-23(26)29-24(31-25)27-14-3-6-16(7-4-14)48(37,38)9-10-49(39,40)41/h3-8,11,35H,9-10,12H2,1-2H3,(H,39,40,41)(H,42,43,44)(H,45,46,47)(H2,27,28,29,30,31)/b33-32+
InChIKeyCMYUUSQGHCVLQY-ULIFNZDWSA-N
MW792.78 g/mol
LogP1.92
Rot. Bonds13

About 2-[[4-fluoro-6-[4-(2-sulfoethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-4-[[6-hydroxy-1,4-dimethyl-2-oxo-5-(sulfomethyl)-3-pyridinyl]diazenyl]benzenesulfonic acid

2-[[4-fluoro-6-[4-(2-sulfoethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-4-[[6-hydroxy-1,4-dimethyl-2-oxo-5-(sulfomethyl)-3-pyridinyl]diazenyl]benzenesulfonic acid (PubChem CID 135430264) has the molecular formula C25H25FN8O13S4 and a molecular weight of 792.78 g/mol. Its IUPAC name is 2-[[4-fluoro-6-[4-(2-sulfoethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-4-[[6-hydroxy-1,4-dimethyl-2-oxo-5-(sulfomethyl)-3-pyridinyl]diazenyl]benzenesulfonic acid.

Molecular Properties

Compound Name2-[[4-fluoro-6-[4-(2-sulfoethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-4-[[6-hydroxy-1,4-dimethyl-2-oxo-5-(sulfomethyl)-3-pyridinyl]diazenyl]benzenesulfonic acid
PubChem CID135430264
Molecular FormulaC25H25FN8O13S4
Molecular Weight792.78 g/mol
Exact Mass792.04
IUPAC Name2-[[4-fluoro-6-[4-(2-sulfoethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-4-[[6-hydroxy-1,4-dimethyl-2-oxo-5-(sulfomethyl)-3-pyridinyl]diazenyl]benzenesulfonic acid
SMILESCc1c(CS(=O)(=O)O)c(O)n(C)c(=O)c1/N=N/c1ccc(S(=O)(=O)O)c(Nc2nc(F)nc(Nc3ccc(S(=O)(=O)CCS(=O)(=O)O)cc3)n2)c1
InChIInChI=1S/C25H25FN8O13S4/c1-13-17(12-50(42,43)44)21(35)34(2)22(36)20(13)33-32-15-5-8-19(51(45,46)47)18(11-15)28-25-30-23(26)29-24(31-25)27-14-3-6-16(7-4-14)48(37,38)9-10-49(39,40)41/h3-8,11,35H,9-10,12H2,1-2H3,(H,39,40,41)(H,42,43,44)(H,45,46,47)(H2,27,28,29,30,31)/b33-32+
InChIKeyCMYUUSQGHCVLQY-ULIFNZDWSA-N
XLogP1.92
TPSA326.93 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500792.78
LogP ≤ 51.92
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

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Related Compounds

4-amino-3-[[4-[[4-fluoro-6-[4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-5-hydroxynaphthalene-2-sulfonic acid
CID 137006072
4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-[[1-ethyl-6-hydroxy-4-methyl-2-oxo-5-(sulfomethyl)-3-pyridinyl]diazenyl]benzenesulfonic acid
CID 136903509
5-[2-[4-chloro-6-[4-(2-sulfoethylsulfonyl)anilino]-1,3,5-triazin-2-yl]hydrazinyl]-3-[(4,8-disulfonaphthalen-2-yl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
CID 136669457
4-[(4-anilino-6-chloro-1,3,5-triazin-2-yl)amino]-2-[[1-ethyl-6-hydroxy-4-methyl-2-oxo-5-(sulfomethyl)-3-pyridinyl]diazenyl]benzenesulfonic acid;methane;sulfur trioxide
CID 160754908
CID 170841410
CID 170841410
CID 135796517
CID 135796517
8-[[5-[[4-fluoro-6-[4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-4-hydroxy-3-[[2-methoxy-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-7-(methylamino)naphthalene-2-sulfonic acid
CID 136985499
4-amino-3-[[4-[(4-anilino-6-fluoro-1,3,5-triazin-2-yl)amino]phenyl]diazenyl]-5-hydroxynaphthalene-2-sulfonic acid
CID 137006073
tetrasodium;5-[[4-chloro-6-[4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid
CID 139594795
4-[[4-fluoro-6-(2-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-methylbenzenesulfonic acid
CID 59858293
4-methoxy-3-[[4-[[4-[4-[(2-methoxy-5-sulfophenyl)diazenyl]anilino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]benzenesulfonic acid
CID 144569056
5-[[4-(cyanoamino)-6-[4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(4-methyl-2-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid
CID 142022629

Frequently Asked Questions

What is the IUPAC name of 2-[[4-fluoro-6-[4-(2-sulfoethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-4-[[6-hydroxy-1,4-dimethyl-2-oxo-5-(sulfomethyl)-3-pyridinyl]diazenyl]benzenesulfonic acid?
The IUPAC name of 2-[[4-fluoro-6-[4-(2-sulfoethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-4-[[6-hydroxy-1,4-dimethyl-2-oxo-5-(sulfomethyl)-3-pyridinyl]diazenyl]benzenesulfonic acid (CID 135430264) is 2-[[4-fluoro-6-[4-(2-sulfoethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-4-[[6-hydroxy-1,4-dimethyl-2-oxo-5-(sulfomethyl)-3-pyridinyl]diazenyl]benzenesulfonic acid.
What is the SMILES notation for 2-[[4-fluoro-6-[4-(2-sulfoethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-4-[[6-hydroxy-1,4-dimethyl-2-oxo-5-(sulfomethyl)-3-pyridinyl]diazenyl]benzenesulfonic acid?
The canonical SMILES for 2-[[4-fluoro-6-[4-(2-sulfoethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-4-[[6-hydroxy-1,4-dimethyl-2-oxo-5-(sulfomethyl)-3-pyridinyl]diazenyl]benzenesulfonic acid is Cc1c(CS(=O)(=O)O)c(O)n(C)c(=O)c1/N=N/c1ccc(S(=O)(=O)O)c(Nc2nc(F)nc(Nc3ccc(S(=O)(=O)CCS(=O)(=O)O)cc3)n2)c1.
What is the InChIKey of 2-[[4-fluoro-6-[4-(2-sulfoethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-4-[[6-hydroxy-1,4-dimethyl-2-oxo-5-(sulfomethyl)-3-pyridinyl]diazenyl]benzenesulfonic acid?
The InChIKey is CMYUUSQGHCVLQY-ULIFNZDWSA-N. The full InChI is InChI=1S/C25H25FN8O13S4/c1-13-17(12-50(42,43)44)21(35)34(2)22(36)20(13)33-32-15-5-8-19(51(45,46)47)18(11-15)28-25-30-23(26)29-24(31-25)27-14-3-6-16(7-4-14)48(37,38)9-10-49(39,40)41/h3-8,11,35H,9-10,12H2,1-2H3,(H,39,40,41)(H,42,43,44)(H,45,46,47)(H2,27,28,29,30,31)/b33-32+.
What are the key properties of 2-[[4-fluoro-6-[4-(2-sulfoethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-4-[[6-hydroxy-1,4-dimethyl-2-oxo-5-(sulfomethyl)-3-pyridinyl]diazenyl]benzenesulfonic acid?
2-[[4-fluoro-6-[4-(2-sulfoethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-4-[[6-hydroxy-1,4-dimethyl-2-oxo-5-(sulfomethyl)-3-pyridinyl]diazenyl]benzenesulfonic acid has a molecular weight of 792.78 g/mol, XLogP of 1.92, 13 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-fluoro-6-[4-(2-sulfoethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-4-[[6-hydroxy-1,4-dimethyl-2-oxo-5-(sulfomethyl)-3-pyridinyl]diazenyl]benzenesulfonic acid is sourced from PubChem (CID 135430264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).