5-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-2-[(E)-2-[4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-2-(trioxidanylsulfanyl)phenyl]ethenyl]benzenesulfonic acid

C20H16Cl2N10O6S2 — CID 58912173

IUPAC5-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-2-[(E)-2-[4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-2-(trioxidanylsulfanyl)phenyl]ethenyl]benzenesulfonic acid
SMILESNc1nc(Cl)nc(Nc2ccc(/C=C/c3ccc(Nc4nc(N)nc(Cl)n4)cc3S(=O)(=O)O)c(SOOO)c2)n1
InChIInChI=1S/C20H16Cl2N10O6S2/c21-15-27-17(23)31-19(29-15)25-11-5-3-9(13(7-11)39-38-37-33)1-2-10-4-6-12(8-14(10)40(34,35)36)26-20-30-16(22)28-18(24)32-20/h1-8,33H,(H,34,35,36)(H3,23,25,27,29,31)(H3,24,26,28,30,32)/b2-1+
InChIKeyNMJUSFOMJFUGFU-OWOJBTEDSA-N
MW627.45 g/mol
LogP3.86
Rot. Bonds10

About 5-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-2-[(E)-2-[4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-2-(trioxidanylsulfanyl)phenyl]ethenyl]benzenesulfonic acid

5-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-2-[(E)-2-[4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-2-(trioxidanylsulfanyl)phenyl]ethenyl]benzenesulfonic acid (PubChem CID 58912173) has the molecular formula C20H16Cl2N10O6S2 and a molecular weight of 627.45 g/mol. Its IUPAC name is 5-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-2-[(E)-2-[4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-2-(trioxidanylsulfanyl)phenyl]ethenyl]benzenesulfonic acid.

Molecular Properties

Compound Name5-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-2-[(E)-2-[4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-2-(trioxidanylsulfanyl)phenyl]ethenyl]benzenesulfonic acid
PubChem CID58912173
Molecular FormulaC20H16Cl2N10O6S2
Molecular Weight627.45 g/mol
Exact Mass626.01
IUPAC Name5-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-2-[(E)-2-[4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-2-(trioxidanylsulfanyl)phenyl]ethenyl]benzenesulfonic acid
SMILESNc1nc(Cl)nc(Nc2ccc(/C=C/c3ccc(Nc4nc(N)nc(Cl)n4)cc3S(=O)(=O)O)c(SOOO)c2)n1
InChIInChI=1S/C20H16Cl2N10O6S2/c21-15-27-17(23)31-19(29-15)25-11-5-3-9(13(7-11)39-38-37-33)1-2-10-4-6-12(8-14(10)40(34,35)36)26-20-30-16(22)28-18(24)32-20/h1-8,33H,(H,34,35,36)(H3,23,25,27,29,31)(H3,24,26,28,30,32)/b2-1+
InChIKeyNMJUSFOMJFUGFU-OWOJBTEDSA-N
XLogP3.86
TPSA246.50 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500627.45
LogP ≤ 53.86
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-2-[(E)-2-[4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-2-(trioxidanylsulfanyl)phenyl]ethenyl]benzenesulfonic acid?
The IUPAC name of 5-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-2-[(E)-2-[4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-2-(trioxidanylsulfanyl)phenyl]ethenyl]benzenesulfonic acid (CID 58912173) is 5-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-2-[(E)-2-[4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-2-(trioxidanylsulfanyl)phenyl]ethenyl]benzenesulfonic acid.
What is the SMILES notation for 5-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-2-[(E)-2-[4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-2-(trioxidanylsulfanyl)phenyl]ethenyl]benzenesulfonic acid?
The canonical SMILES for 5-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-2-[(E)-2-[4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-2-(trioxidanylsulfanyl)phenyl]ethenyl]benzenesulfonic acid is Nc1nc(Cl)nc(Nc2ccc(/C=C/c3ccc(Nc4nc(N)nc(Cl)n4)cc3S(=O)(=O)O)c(SOOO)c2)n1.
What is the InChIKey of 5-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-2-[(E)-2-[4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-2-(trioxidanylsulfanyl)phenyl]ethenyl]benzenesulfonic acid?
The InChIKey is NMJUSFOMJFUGFU-OWOJBTEDSA-N. The full InChI is InChI=1S/C20H16Cl2N10O6S2/c21-15-27-17(23)31-19(29-15)25-11-5-3-9(13(7-11)39-38-37-33)1-2-10-4-6-12(8-14(10)40(34,35)36)26-20-30-16(22)28-18(24)32-20/h1-8,33H,(H,34,35,36)(H3,23,25,27,29,31)(H3,24,26,28,30,32)/b2-1+.
What are the key properties of 5-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-2-[(E)-2-[4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-2-(trioxidanylsulfanyl)phenyl]ethenyl]benzenesulfonic acid?
5-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-2-[(E)-2-[4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-2-(trioxidanylsulfanyl)phenyl]ethenyl]benzenesulfonic acid has a molecular weight of 627.45 g/mol, XLogP of 3.86, 10 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-2-[(E)-2-[4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-2-(trioxidanylsulfanyl)phenyl]ethenyl]benzenesulfonic acid is sourced from PubChem (CID 58912173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).