2-[[6-[[4-[4-[2-(2-ethenylsulfonylethoxy)ethylamino]anilino]-6-fluoro-1,3,5-triazin-2-yl]amino]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]-5-methylbenzene-1,4-disulfonic acid

C32H31FN8O13S4 — CID 135730726

IUPAC2-[[6-[[4-[4-[2-(2-ethenylsulfonylethoxy)ethylamino]anilino]-6-fluoro-1,3,5-triazin-2-yl]amino]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]-5-methylbenzene-1,4-disulfonic acid
SMILESC=CS(=O)(=O)CCOCCNc1ccc(Nc2nc(F)nc(Nc3ccc4c(O)c(/N=N/c5cc(S(=O)(=O)O)c(C)cc5S(=O)(=O)O)c(S(=O)(=O)O)cc4c3)n2)cc1
InChIInChI=1S/C32H31FN8O13S4/c1-3-55(43,44)13-12-54-11-10-34-20-4-6-21(7-5-20)35-31-37-30(33)38-32(39-31)36-22-8-9-23-19(15-22)16-27(58(51,52)53)28(29(23)42)41-40-24-17-25(56(45,46)47)18(2)14-26(24)57(48,49)50/h3-9,14-17,34,42H,1,10-13H2,2H3,(H,45,46,47)(H,48,49,50)(H,51,52,53)(H2,35,36,37,38,39)/b41-40+
InChIKeyBEFJPDLFTMFMQV-CDJCAARLSA-N
MW882.91 g/mol
LogP4.81
Rot. Bonds17

About 2-[[6-[[4-[4-[2-(2-ethenylsulfonylethoxy)ethylamino]anilino]-6-fluoro-1,3,5-triazin-2-yl]amino]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]-5-methylbenzene-1,4-disulfonic acid

2-[[6-[[4-[4-[2-(2-ethenylsulfonylethoxy)ethylamino]anilino]-6-fluoro-1,3,5-triazin-2-yl]amino]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]-5-methylbenzene-1,4-disulfonic acid (PubChem CID 135730726) has the molecular formula C32H31FN8O13S4 and a molecular weight of 882.91 g/mol. Its IUPAC name is 2-[[6-[[4-[4-[2-(2-ethenylsulfonylethoxy)ethylamino]anilino]-6-fluoro-1,3,5-triazin-2-yl]amino]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]-5-methylbenzene-1,4-disulfonic acid.

Molecular Properties

Compound Name2-[[6-[[4-[4-[2-(2-ethenylsulfonylethoxy)ethylamino]anilino]-6-fluoro-1,3,5-triazin-2-yl]amino]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]-5-methylbenzene-1,4-disulfonic acid
PubChem CID135730726
Molecular FormulaC32H31FN8O13S4
Molecular Weight882.91 g/mol
Exact Mass882.09
IUPAC Name2-[[6-[[4-[4-[2-(2-ethenylsulfonylethoxy)ethylamino]anilino]-6-fluoro-1,3,5-triazin-2-yl]amino]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]-5-methylbenzene-1,4-disulfonic acid
SMILESC=CS(=O)(=O)CCOCCNc1ccc(Nc2nc(F)nc(Nc3ccc4c(O)c(/N=N/c5cc(S(=O)(=O)O)c(C)cc5S(=O)(=O)O)c(S(=O)(=O)O)cc4c3)n2)cc1
InChIInChI=1S/C32H31FN8O13S4/c1-3-55(43,44)13-12-54-11-10-34-20-4-6-21(7-5-20)35-31-37-30(33)38-32(39-31)36-22-8-9-23-19(15-22)16-27(58(51,52)53)28(29(23)42)41-40-24-17-25(56(45,46)47)18(2)14-26(24)57(48,49)50/h3-9,14-17,34,42H,1,10-13H2,2H3,(H,45,46,47)(H,48,49,50)(H,51,52,53)(H2,35,36,37,38,39)/b41-40+
InChIKeyBEFJPDLFTMFMQV-CDJCAARLSA-N
XLogP4.81
TPSA326.19 Ų
H-Bond Donors7
H-Bond Acceptors18
Rotatable Bonds17
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500882.91
LogP ≤ 54.81
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 2-[[6-[[4-[4-[2-(2-ethenylsulfonylethoxy)ethylamino]anilino]-6-fluoro-1,3,5-triazin-2-yl]amino]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]-5-methylbenzene-1,4-disulfonic acid with MolForge

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Related Compounds

2-[[4-[(6-anilino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]-5-methylbenzene-1,4-disulfonic acid
CID 135697795
disodium;N-[5-[[4-[2-(2-ethenylsulfonylethoxy)ethylamino]-6-fluoro-1,3,5-triazin-2-yl]amino]-2-[(4-sulfo-8-sulfonatonaphthalen-2-yl)diazenyl]phenyl]ethanimidate
CID 170841263
7-[[4,6-bis(2-aminopropylamino)-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(2-methoxy-5-methyl-4-sulfamoylphenyl)diazenyl]naphthalene-2-sulfonic acid
CID 135443669
7-[[4,6-bis(2-aminopropan-2-ylamino)-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(2-methoxyphenyl)diazenyl]naphthalene-2-sulfonic acid
CID 165363660
2-[[4-[2-(2-ethenylsulfonylethoxy)ethylamino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]-5-hydroxy-6-[[2-[(2-hydroxy-5-sulfophenyl)diazenyl]-4,5-dimethoxyphenyl]diazenyl]naphthalene-1,7-disulfonic acid
CID 135991915
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
7-[[4-chloro-6-[3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(4-methoxy-2-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
CID 136914879
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
2-[[3-[[6-[[6-[[3-[(2,5-disulfophenyl)diazenyl]-2-(2-hydroxyethoxy)-5-methylphenyl]diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]amino]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]-2-(2-hydroxyethoxy)-5-methylphenyl]diazenyl]benzene-1,4-disulfonic acid
CID 136629439
CID 136652320
CID 136652320
5-amino-3-[[5-[[4-[N-(2-ethenylsulfonylethyl)anilino]-6-fluoro-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-4-hydroxy-6-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid
CID 165363743
1-[[4-(2-azaniumylpropylamino)-6-[[5-hydroxy-6-[(2-methoxyphenyl)diazenyl]-7-sulfonaphthalen-2-yl]amino]-1,3,5-triazin-2-yl]amino]propan-2-ylazanium
CID 137248502

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[[4-[4-[2-(2-ethenylsulfonylethoxy)ethylamino]anilino]-6-fluoro-1,3,5-triazin-2-yl]amino]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]-5-methylbenzene-1,4-disulfonic acid?
The IUPAC name of 2-[[6-[[4-[4-[2-(2-ethenylsulfonylethoxy)ethylamino]anilino]-6-fluoro-1,3,5-triazin-2-yl]amino]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]-5-methylbenzene-1,4-disulfonic acid (CID 135730726) is 2-[[6-[[4-[4-[2-(2-ethenylsulfonylethoxy)ethylamino]anilino]-6-fluoro-1,3,5-triazin-2-yl]amino]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]-5-methylbenzene-1,4-disulfonic acid.
What is the SMILES notation for 2-[[6-[[4-[4-[2-(2-ethenylsulfonylethoxy)ethylamino]anilino]-6-fluoro-1,3,5-triazin-2-yl]amino]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]-5-methylbenzene-1,4-disulfonic acid?
The canonical SMILES for 2-[[6-[[4-[4-[2-(2-ethenylsulfonylethoxy)ethylamino]anilino]-6-fluoro-1,3,5-triazin-2-yl]amino]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]-5-methylbenzene-1,4-disulfonic acid is C=CS(=O)(=O)CCOCCNc1ccc(Nc2nc(F)nc(Nc3ccc4c(O)c(/N=N/c5cc(S(=O)(=O)O)c(C)cc5S(=O)(=O)O)c(S(=O)(=O)O)cc4c3)n2)cc1.
What is the InChIKey of 2-[[6-[[4-[4-[2-(2-ethenylsulfonylethoxy)ethylamino]anilino]-6-fluoro-1,3,5-triazin-2-yl]amino]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]-5-methylbenzene-1,4-disulfonic acid?
The InChIKey is BEFJPDLFTMFMQV-CDJCAARLSA-N. The full InChI is InChI=1S/C32H31FN8O13S4/c1-3-55(43,44)13-12-54-11-10-34-20-4-6-21(7-5-20)35-31-37-30(33)38-32(39-31)36-22-8-9-23-19(15-22)16-27(58(51,52)53)28(29(23)42)41-40-24-17-25(56(45,46)47)18(2)14-26(24)57(48,49)50/h3-9,14-17,34,42H,1,10-13H2,2H3,(H,45,46,47)(H,48,49,50)(H,51,52,53)(H2,35,36,37,38,39)/b41-40+.
What are the key properties of 2-[[6-[[4-[4-[2-(2-ethenylsulfonylethoxy)ethylamino]anilino]-6-fluoro-1,3,5-triazin-2-yl]amino]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]-5-methylbenzene-1,4-disulfonic acid?
2-[[6-[[4-[4-[2-(2-ethenylsulfonylethoxy)ethylamino]anilino]-6-fluoro-1,3,5-triazin-2-yl]amino]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]-5-methylbenzene-1,4-disulfonic acid has a molecular weight of 882.91 g/mol, XLogP of 4.81, 17 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[[4-[4-[2-(2-ethenylsulfonylethoxy)ethylamino]anilino]-6-fluoro-1,3,5-triazin-2-yl]amino]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]-5-methylbenzene-1,4-disulfonic acid is sourced from PubChem (CID 135730726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).