sodium 2-[(4-anilino-6-chloro-1,3,5-triazin-2-yl)amino]benzenesulfonate

C15H11ClN5NaO3S — CID 20695608

IUPACsodium 2-[(4-anilino-6-chloro-1,3,5-triazin-2-yl)amino]benzenesulfonate
SMILESO=S(=O)([O-])c1ccccc1Nc1nc(Cl)nc(Nc2ccccc2)n1.[Na+]
InChIInChI=1S/C15H12ClN5O3S.Na/c16-13-19-14(17-10-6-2-1-3-7-10)21-15(20-13)18-11-8-4-5-9-12(11)25(22,23)24;/h1-9H,(H,22,23,24)(H2,17,18,19,20,21);/q;+1/p-1
InChIKeyGBAWTISLYGIURK-UHFFFAOYSA-M
MW399.80 g/mol
LogP-0.08
Rot. Bonds5

About sodium 2-[(4-anilino-6-chloro-1,3,5-triazin-2-yl)amino]benzenesulfonate

sodium 2-[(4-anilino-6-chloro-1,3,5-triazin-2-yl)amino]benzenesulfonate (PubChem CID 20695608) has the molecular formula C15H11ClN5NaO3S and a molecular weight of 399.80 g/mol. Its IUPAC name is sodium 2-[(4-anilino-6-chloro-1,3,5-triazin-2-yl)amino]benzenesulfonate.

Molecular Properties

Compound Namesodium 2-[(4-anilino-6-chloro-1,3,5-triazin-2-yl)amino]benzenesulfonate
PubChem CID20695608
Molecular FormulaC15H11ClN5NaO3S
Molecular Weight399.80 g/mol
Exact Mass399.02
IUPAC Namesodium 2-[(4-anilino-6-chloro-1,3,5-triazin-2-yl)amino]benzenesulfonate
SMILESO=S(=O)([O-])c1ccccc1Nc1nc(Cl)nc(Nc2ccccc2)n1.[Na+]
InChIInChI=1S/C15H12ClN5O3S.Na/c16-13-19-14(17-10-6-2-1-3-7-10)21-15(20-13)18-11-8-4-5-9-12(11)25(22,23)24;/h1-9H,(H,22,23,24)(H2,17,18,19,20,21);/q;+1/p-1
InChIKeyGBAWTISLYGIURK-UHFFFAOYSA-M
XLogP-0.08
TPSA119.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.80
LogP ≤ 5-0.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4,6-dichloro-N-(2-methylsulfonylphenyl)-1,3,5-triazin-2-amine
CID 59284574
disodium;5-[[4-chloro-6-(2-methylanilino)-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4-chloro-6-(2-methylanilino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate
CID 87353089
trisodium;2,4-bis[[4-chloro-6-(2-methyl-4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonate
CID 132576675
6-chloro-4-N-ethyl-2-N-phenyl-1,3,5-triazine-2,4-diamine
CID 6452884
6-chloro-2-N-(4-nitrophenyl)-4-N-phenyl-1,3,5-triazine-2,4-diamine
CID 4187713
6-chloro-2-N-(4-fluorophenyl)-4-N-phenyl-1,3,5-triazine-2,4-diamine
CID 23033168
6-chloro-4-N-[2-[[4-chloro-6-(phosphanylamino)-1,3,5-triazin-2-yl]amino]ethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine
CID 118921034
sodium 1-amino-4-[3-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-4-sulfonatoanilino]-9,10-dioxoanthracene-2-sulfonate
CID 56845130
sodium 2-amino-4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]benzenesulfonate
CID 23684092
disodium;2-[[4-anilino-6-[ethoxy(methyl)amino]-1,3,5-triazin-2-yl]amino]-6-[2-(2-sulfonatophenyl)ethenyl]benzenesulfonate
CID 161469454
bis(4-chloro-6-methyl-N-phenyl-1,3,5-triazin-2-amine);ethane
CID 159104924
sodium 4-anilino-2-chlorobenzenesulfonate
CID 88505151

Frequently Asked Questions

What is the IUPAC name of sodium 2-[(4-anilino-6-chloro-1,3,5-triazin-2-yl)amino]benzenesulfonate?
The IUPAC name of sodium 2-[(4-anilino-6-chloro-1,3,5-triazin-2-yl)amino]benzenesulfonate (CID 20695608) is sodium 2-[(4-anilino-6-chloro-1,3,5-triazin-2-yl)amino]benzenesulfonate.
What is the SMILES notation for sodium 2-[(4-anilino-6-chloro-1,3,5-triazin-2-yl)amino]benzenesulfonate?
The canonical SMILES for sodium 2-[(4-anilino-6-chloro-1,3,5-triazin-2-yl)amino]benzenesulfonate is O=S(=O)([O-])c1ccccc1Nc1nc(Cl)nc(Nc2ccccc2)n1.[Na+].
What is the InChIKey of sodium 2-[(4-anilino-6-chloro-1,3,5-triazin-2-yl)amino]benzenesulfonate?
The InChIKey is GBAWTISLYGIURK-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H12ClN5O3S.Na/c16-13-19-14(17-10-6-2-1-3-7-10)21-15(20-13)18-11-8-4-5-9-12(11)25(22,23)24;/h1-9H,(H,22,23,24)(H2,17,18,19,20,21);/q;+1/p-1.
What are the key properties of sodium 2-[(4-anilino-6-chloro-1,3,5-triazin-2-yl)amino]benzenesulfonate?
sodium 2-[(4-anilino-6-chloro-1,3,5-triazin-2-yl)amino]benzenesulfonate has a molecular weight of 399.80 g/mol, XLogP of -0.08, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[(4-anilino-6-chloro-1,3,5-triazin-2-yl)amino]benzenesulfonate is sourced from PubChem (CID 20695608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).