6-[[6-[(7-methyl-5-sulfonaphthalen-2-yl)amino]-4-sulfanylidene-1H-1,3,5-triazin-2-yl]amino]-3-(trioxidanylsulfanyl)naphthalene-1-sulfonic acid

C24H19N5O9S4 — CID 20654817

IUPAC6-[[6-[(7-methyl-5-sulfonaphthalen-2-yl)amino]-4-sulfanylidene-1H-1,3,5-triazin-2-yl]amino]-3-(trioxidanylsulfanyl)naphthalene-1-sulfonic acid
SMILESCc1cc(S(=O)(=O)O)c2ccc(Nc3nc(=S)nc(Nc4ccc5c(S(=O)(=O)O)cc(SOOO)cc5c4)[nH]3)cc2c1
InChIInChI=1S/C24H19N5O9S4/c1-12-6-13-8-15(2-4-18(13)20(7-12)41(31,32)33)25-22-27-23(29-24(39)28-22)26-16-3-5-19-14(9-16)10-17(40-38-37-30)11-21(19)42(34,35)36/h2-11,30H,1H3,(H,31,32,33)(H,34,35,36)(H3,25,26,27,28,29,39)
InChIKeyOTXMEHUJWRYKJE-UHFFFAOYSA-N
MW649.71 g/mol
LogP5.56
Rot. Bonds9

About 6-[[6-[(7-methyl-5-sulfonaphthalen-2-yl)amino]-4-sulfanylidene-1H-1,3,5-triazin-2-yl]amino]-3-(trioxidanylsulfanyl)naphthalene-1-sulfonic acid

6-[[6-[(7-methyl-5-sulfonaphthalen-2-yl)amino]-4-sulfanylidene-1H-1,3,5-triazin-2-yl]amino]-3-(trioxidanylsulfanyl)naphthalene-1-sulfonic acid (PubChem CID 20654817) has the molecular formula C24H19N5O9S4 and a molecular weight of 649.71 g/mol. Its IUPAC name is 6-[[6-[(7-methyl-5-sulfonaphthalen-2-yl)amino]-4-sulfanylidene-1H-1,3,5-triazin-2-yl]amino]-3-(trioxidanylsulfanyl)naphthalene-1-sulfonic acid.

Molecular Properties

Compound Name6-[[6-[(7-methyl-5-sulfonaphthalen-2-yl)amino]-4-sulfanylidene-1H-1,3,5-triazin-2-yl]amino]-3-(trioxidanylsulfanyl)naphthalene-1-sulfonic acid
PubChem CID20654817
Molecular FormulaC24H19N5O9S4
Molecular Weight649.71 g/mol
Exact Mass649.01
IUPAC Name6-[[6-[(7-methyl-5-sulfonaphthalen-2-yl)amino]-4-sulfanylidene-1H-1,3,5-triazin-2-yl]amino]-3-(trioxidanylsulfanyl)naphthalene-1-sulfonic acid
SMILESCc1cc(S(=O)(=O)O)c2ccc(Nc3nc(=S)nc(Nc4ccc5c(S(=O)(=O)O)cc(SOOO)cc5c4)[nH]3)cc2c1
InChIInChI=1S/C24H19N5O9S4/c1-12-6-13-8-15(2-4-18(13)20(7-12)41(31,32)33)25-22-27-23(29-24(39)28-22)26-16-3-5-19-14(9-16)10-17(40-38-37-30)11-21(19)42(34,35)36/h2-11,30H,1H3,(H,31,32,33)(H,34,35,36)(H3,25,26,27,28,29,39)
InChIKeyOTXMEHUJWRYKJE-UHFFFAOYSA-N
XLogP5.56
TPSA213.06 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500649.71
LogP ≤ 55.56
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 6-[[6-[(7-methyl-5-sulfonaphthalen-2-yl)amino]-4-sulfanylidene-1H-1,3,5-triazin-2-yl]amino]-3-(trioxidanylsulfanyl)naphthalene-1-sulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[[3-[(5,7-disulfonaphthalen-2-yl)carbamoyl]-5-[[5-sulfo-7-(trioxidanylsulfanyl)naphthalen-2-yl]carbamoyl]benzoyl]amino]naphthalene-1,3-disulfonic acid
CID 21053589
6-[[7-[[5-sulfo-7-(trioxidanylsulfanyl)naphthalen-2-yl]carbamoyl]naphthalene-2-carbonyl]amino]naphthalene-1,3-disulfonic acid
CID 21053607
6-[[2-[[5,7-bis(trioxidanylsulfanyl)naphthalen-2-yl]amino]pyrimidin-4-yl]amino]naphthalene-1,3-disulfonic acid
CID 20615617
5-(methylcarbamothioylamino)-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid
CID 59940226
3-[[8-hydroxy-6-(trioxidanylsulfanyl)naphthalen-2-yl]amino]benzenesulfonic acid
CID 23524189
7-hydrazinyl-3-methylnaphthalene-1-sulfonic acid
CID 167553927
6-methyl-3-(trioxidanylsulfanyl)naphthalen-1-ol
CID 59853197
6-[[4-[(7-oxidoperoxysulfanyl-5-sulfonatonaphthalen-2-yl)amino]-6-sulfonato-1,3,5-triazin-2-yl]amino]naphthalene-1,3-disulfonate
CID 58716133
3-hydroxy-5,7-bis(trioxidanylsulfanyl)naphthalene-2-sulfonic acid
CID 58969629
2-fluoro-7-(trioxidanylsulfanyl)-1H-naphtho[1,2-c]diazete-5-sulfonic acid
CID 58661258
5-hydroxy-2-methyl-7-(trioxidanylsulfanyl)naphthalene-1-sulfonic acid
CID 58651758
tetrasodium;6-[[4-chloro-6-[(7-oxidoperoxysulfanyl-5-sulfonatonaphthalen-2-yl)amino]-1,3,5-triazin-2-yl]amino]naphthalene-1,3-disulfonate
CID 21338047

Frequently Asked Questions

What is the IUPAC name of 6-[[6-[(7-methyl-5-sulfonaphthalen-2-yl)amino]-4-sulfanylidene-1H-1,3,5-triazin-2-yl]amino]-3-(trioxidanylsulfanyl)naphthalene-1-sulfonic acid?
The IUPAC name of 6-[[6-[(7-methyl-5-sulfonaphthalen-2-yl)amino]-4-sulfanylidene-1H-1,3,5-triazin-2-yl]amino]-3-(trioxidanylsulfanyl)naphthalene-1-sulfonic acid (CID 20654817) is 6-[[6-[(7-methyl-5-sulfonaphthalen-2-yl)amino]-4-sulfanylidene-1H-1,3,5-triazin-2-yl]amino]-3-(trioxidanylsulfanyl)naphthalene-1-sulfonic acid.
What is the SMILES notation for 6-[[6-[(7-methyl-5-sulfonaphthalen-2-yl)amino]-4-sulfanylidene-1H-1,3,5-triazin-2-yl]amino]-3-(trioxidanylsulfanyl)naphthalene-1-sulfonic acid?
The canonical SMILES for 6-[[6-[(7-methyl-5-sulfonaphthalen-2-yl)amino]-4-sulfanylidene-1H-1,3,5-triazin-2-yl]amino]-3-(trioxidanylsulfanyl)naphthalene-1-sulfonic acid is Cc1cc(S(=O)(=O)O)c2ccc(Nc3nc(=S)nc(Nc4ccc5c(S(=O)(=O)O)cc(SOOO)cc5c4)[nH]3)cc2c1.
What is the InChIKey of 6-[[6-[(7-methyl-5-sulfonaphthalen-2-yl)amino]-4-sulfanylidene-1H-1,3,5-triazin-2-yl]amino]-3-(trioxidanylsulfanyl)naphthalene-1-sulfonic acid?
The InChIKey is OTXMEHUJWRYKJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N5O9S4/c1-12-6-13-8-15(2-4-18(13)20(7-12)41(31,32)33)25-22-27-23(29-24(39)28-22)26-16-3-5-19-14(9-16)10-17(40-38-37-30)11-21(19)42(34,35)36/h2-11,30H,1H3,(H,31,32,33)(H,34,35,36)(H3,25,26,27,28,29,39).
What are the key properties of 6-[[6-[(7-methyl-5-sulfonaphthalen-2-yl)amino]-4-sulfanylidene-1H-1,3,5-triazin-2-yl]amino]-3-(trioxidanylsulfanyl)naphthalene-1-sulfonic acid?
6-[[6-[(7-methyl-5-sulfonaphthalen-2-yl)amino]-4-sulfanylidene-1H-1,3,5-triazin-2-yl]amino]-3-(trioxidanylsulfanyl)naphthalene-1-sulfonic acid has a molecular weight of 649.71 g/mol, XLogP of 5.56, 9 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[6-[(7-methyl-5-sulfonaphthalen-2-yl)amino]-4-sulfanylidene-1H-1,3,5-triazin-2-yl]amino]-3-(trioxidanylsulfanyl)naphthalene-1-sulfonic acid is sourced from PubChem (CID 20654817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).