7-[[4-[[(4-bromoanilino)-sulfanylmethylidene]amino]-6-chloro-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[[4-(2-sulfooxyethylperoxysulfanyl)phenyl]diazenyl]naphthalene-2-sulfonic acid

C28H22BrClN8O10S4 — CID 136814931

IUPAC7-[[4-[[(4-bromoanilino)-sulfanylmethylidene]amino]-6-chloro-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[[4-(2-sulfooxyethylperoxysulfanyl)phenyl]diazenyl]naphthalene-2-sulfonic acid
SMILESO=S(=O)(O)OCCOOSc1ccc(/N=N/c2c(S(=O)(=O)O)cc3cc(Nc4nc(Cl)nc(N=C(S)Nc5ccc(Br)cc5)n4)ccc3c2O)cc1
InChIInChI=1S/C28H22BrClN8O10S4/c29-16-1-3-17(4-2-16)32-28(49)36-27-34-25(30)33-26(35-27)31-19-7-10-21-15(13-19)14-22(51(40,41)42)23(24(21)39)38-37-18-5-8-20(9-6-18)50-48-46-11-12-47-52(43,44)45/h1-10,13-14,39H,11-12H2,(H,40,41,42)(H,43,44,45)(H3,31,32,33,34,35,36,49)/b38-37+
InChIKeyNNZXLMYLALQEHQ-HEFFKOSUSA-N
MW874.15 g/mol
LogP7.36
Rot. Bonds14

About 7-[[4-[[(4-bromoanilino)-sulfanylmethylidene]amino]-6-chloro-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[[4-(2-sulfooxyethylperoxysulfanyl)phenyl]diazenyl]naphthalene-2-sulfonic acid

7-[[4-[[(4-bromoanilino)-sulfanylmethylidene]amino]-6-chloro-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[[4-(2-sulfooxyethylperoxysulfanyl)phenyl]diazenyl]naphthalene-2-sulfonic acid (PubChem CID 136814931) has the molecular formula C28H22BrClN8O10S4 and a molecular weight of 874.15 g/mol. Its IUPAC name is 7-[[4-[[(4-bromoanilino)-sulfanylmethylidene]amino]-6-chloro-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[[4-(2-sulfooxyethylperoxysulfanyl)phenyl]diazenyl]naphthalene-2-sulfonic acid.

Molecular Properties

Compound Name7-[[4-[[(4-bromoanilino)-sulfanylmethylidene]amino]-6-chloro-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[[4-(2-sulfooxyethylperoxysulfanyl)phenyl]diazenyl]naphthalene-2-sulfonic acid
PubChem CID136814931
Molecular FormulaC28H22BrClN8O10S4
Molecular Weight874.15 g/mol
Exact Mass871.92
IUPAC Name7-[[4-[[(4-bromoanilino)-sulfanylmethylidene]amino]-6-chloro-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[[4-(2-sulfooxyethylperoxysulfanyl)phenyl]diazenyl]naphthalene-2-sulfonic acid
SMILESO=S(=O)(O)OCCOOSc1ccc(/N=N/c2c(S(=O)(=O)O)cc3cc(Nc4nc(Cl)nc(N=C(S)Nc5ccc(Br)cc5)n4)ccc3c2O)cc1
InChIInChI=1S/C28H22BrClN8O10S4/c29-16-1-3-17(4-2-16)32-28(49)36-27-34-25(30)33-26(35-27)31-19-7-10-21-15(13-19)14-22(51(40,41)42)23(24(21)39)38-37-18-5-8-20(9-6-18)50-48-46-11-12-47-52(43,44)45/h1-10,13-14,39H,11-12H2,(H,40,41,42)(H,43,44,45)(H3,31,32,33,34,35,36,49)/b38-37+
InChIKeyNNZXLMYLALQEHQ-HEFFKOSUSA-N
XLogP7.36
TPSA256.47 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500874.15
LogP ≤ 57.36
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 7-[[4-[[(4-bromoanilino)-sulfanylmethylidene]amino]-6-chloro-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[[4-(2-sulfooxyethylperoxysulfanyl)phenyl]diazenyl]naphthalene-2-sulfonic acid with MolForge

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Related Compounds

7-[[4-chloro-6-[4-(2-sulfooxyethylsulfanyl)anilino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-methylnaphthalene-2-sulfonic acid
CID 142234891
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
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
2-[[6-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid
CID 135466409
7-[[4-chloro-6-[4-(diethylcarbamoyl)-2-methylanilino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(4-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
CID 136683298
CID 131883295
CID 131883295
3-amino-4-[[5-[[4-chloro-6-[4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]naphthalene-2,7-disulfonic acid
CID 23399330
4-hydroxy-7-(4-methoxyanilino)-3-[(4-phenyldiazenylphenyl)diazenyl]naphthalene-2-sulfonic acid
CID 137002037
2-[[6-[[4-chloro-6-[5-(2-hydroxyethylamino)-4-sulfo-2-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-1-hydroxy-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid
CID 135612256
2-amino-6-[[5-[[4-chloro-6-[3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-5-hydroxynaphthalene-1,7-disulfonic acid
CID 135470494
5-amino-3-[[5-[[4-chloro-6-[3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
CID 136714663
3-[(4-anilino-3-sulfophenyl)diazenyl]-5-[[4-chloro-6-[4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-4-hydroxynaphthalene-2,7-disulfonic acid
CID 135730735

Frequently Asked Questions

What is the IUPAC name of 7-[[4-[[(4-bromoanilino)-sulfanylmethylidene]amino]-6-chloro-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[[4-(2-sulfooxyethylperoxysulfanyl)phenyl]diazenyl]naphthalene-2-sulfonic acid?
The IUPAC name of 7-[[4-[[(4-bromoanilino)-sulfanylmethylidene]amino]-6-chloro-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[[4-(2-sulfooxyethylperoxysulfanyl)phenyl]diazenyl]naphthalene-2-sulfonic acid (CID 136814931) is 7-[[4-[[(4-bromoanilino)-sulfanylmethylidene]amino]-6-chloro-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[[4-(2-sulfooxyethylperoxysulfanyl)phenyl]diazenyl]naphthalene-2-sulfonic acid.
What is the SMILES notation for 7-[[4-[[(4-bromoanilino)-sulfanylmethylidene]amino]-6-chloro-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[[4-(2-sulfooxyethylperoxysulfanyl)phenyl]diazenyl]naphthalene-2-sulfonic acid?
The canonical SMILES for 7-[[4-[[(4-bromoanilino)-sulfanylmethylidene]amino]-6-chloro-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[[4-(2-sulfooxyethylperoxysulfanyl)phenyl]diazenyl]naphthalene-2-sulfonic acid is O=S(=O)(O)OCCOOSc1ccc(/N=N/c2c(S(=O)(=O)O)cc3cc(Nc4nc(Cl)nc(N=C(S)Nc5ccc(Br)cc5)n4)ccc3c2O)cc1.
What is the InChIKey of 7-[[4-[[(4-bromoanilino)-sulfanylmethylidene]amino]-6-chloro-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[[4-(2-sulfooxyethylperoxysulfanyl)phenyl]diazenyl]naphthalene-2-sulfonic acid?
The InChIKey is NNZXLMYLALQEHQ-HEFFKOSUSA-N. The full InChI is InChI=1S/C28H22BrClN8O10S4/c29-16-1-3-17(4-2-16)32-28(49)36-27-34-25(30)33-26(35-27)31-19-7-10-21-15(13-19)14-22(51(40,41)42)23(24(21)39)38-37-18-5-8-20(9-6-18)50-48-46-11-12-47-52(43,44)45/h1-10,13-14,39H,11-12H2,(H,40,41,42)(H,43,44,45)(H3,31,32,33,34,35,36,49)/b38-37+.
What are the key properties of 7-[[4-[[(4-bromoanilino)-sulfanylmethylidene]amino]-6-chloro-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[[4-(2-sulfooxyethylperoxysulfanyl)phenyl]diazenyl]naphthalene-2-sulfonic acid?
7-[[4-[[(4-bromoanilino)-sulfanylmethylidene]amino]-6-chloro-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[[4-(2-sulfooxyethylperoxysulfanyl)phenyl]diazenyl]naphthalene-2-sulfonic acid has a molecular weight of 874.15 g/mol, XLogP of 7.36, 14 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4-[[(4-bromoanilino)-sulfanylmethylidene]amino]-6-chloro-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[[4-(2-sulfooxyethylperoxysulfanyl)phenyl]diazenyl]naphthalene-2-sulfonic acid is sourced from PubChem (CID 136814931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).