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

C9H5Cl2N4NaO3S — CID 23678877

IUPACsodium 4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]benzenesulfonate
SMILESO=S(=O)([O-])c1ccc(Nc2nc(Cl)nc(Cl)n2)cc1.[Na+]
InChIInChI=1S/C9H6Cl2N4O3S.Na/c10-7-13-8(11)15-9(14-7)12-5-1-3-6(4-2-5)19(16,17)18;/h1-4H,(H,16,17,18)(H,12,13,14,15);/q;+1/p-1
InChIKeyBAINTIMFWTXLNC-UHFFFAOYSA-M
MW343.13 g/mol
LogP-1.17
Rot. Bonds3

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

sodium 4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]benzenesulfonate (PubChem CID 23678877) has the molecular formula C9H5Cl2N4NaO3S and a molecular weight of 343.13 g/mol. Its IUPAC name is sodium 4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]benzenesulfonate.

Molecular Properties

Compound Namesodium 4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]benzenesulfonate
PubChem CID23678877
Molecular FormulaC9H5Cl2N4NaO3S
Molecular Weight343.13 g/mol
Exact Mass341.94
IUPAC Namesodium 4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]benzenesulfonate
SMILESO=S(=O)([O-])c1ccc(Nc2nc(Cl)nc(Cl)n2)cc1.[Na+]
InChIInChI=1S/C9H6Cl2N4O3S.Na/c10-7-13-8(11)15-9(14-7)12-5-1-3-6(4-2-5)19(16,17)18;/h1-4H,(H,16,17,18)(H,12,13,14,15);/q;+1/p-1
InChIKeyBAINTIMFWTXLNC-UHFFFAOYSA-M
XLogP-1.17
TPSA107.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.13
LogP ≤ 5-1.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Benzenesulfonamide, 4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-
CID 10018880
4-({4-Chloro-6-[(2-Hydroxyethyl)amino]-1,3,5-Triazin-2-Yl}amino)benzenesulfonamide
CID 51035422
4-(4,6-Diethoxy-[1,3,5]triazin-2-ylamino)-benzenesulfonamide
CID 44395202
4,6-dichloro-N-phenyl-1,3,5-triazin-2-amine
CID 16766
4-(4,6-Dimethoxy-[1,3,5]triazin-2-ylamino)-benzenesulfonamide
CID 44395107
4-[(4,6-Diamino-1,3,5-triazin-2-yl)amino]benzenesulfonamide
CID 73894059
3-[[4-Chloro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
CID 15953784
2,4-Bis[(2-sulphophenyl)amino]-6-chloro-1,3,5-triazine
CID 85996770
4-(4,6-Bis-dimethylamino-[1,3,5]triazin-2-ylamino)-benzenesulfonamide
CID 11688636
4-[(4-Anilino-6-chloro-1,3,5-triazin-2-yl)amino]benzenesulfonamide
CID 24877657
4-(4,6-Bis-methylamino-[1,3,5]triazin-2-ylamino)-benzenesulfonamide
CID 44395149
4-(4,6-Dihydrazino-[1,3,5]triazin-2-ylamino)-benzenesulfonamide
CID 44399317

Frequently Asked Questions

What is the IUPAC name of sodium 4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]benzenesulfonate?
The IUPAC name of sodium 4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]benzenesulfonate (CID 23678877) is sodium 4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]benzenesulfonate.
What is the SMILES notation for sodium 4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]benzenesulfonate?
The canonical SMILES for sodium 4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]benzenesulfonate is O=S(=O)([O-])c1ccc(Nc2nc(Cl)nc(Cl)n2)cc1.[Na+].
What is the InChIKey of sodium 4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]benzenesulfonate?
The InChIKey is BAINTIMFWTXLNC-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H6Cl2N4O3S.Na/c10-7-13-8(11)15-9(14-7)12-5-1-3-6(4-2-5)19(16,17)18;/h1-4H,(H,16,17,18)(H,12,13,14,15);/q;+1/p-1.
What are the key properties of sodium 4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]benzenesulfonate?
sodium 4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]benzenesulfonate has a molecular weight of 343.13 g/mol, XLogP of -1.17, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]benzenesulfonate is sourced from PubChem (CID 23678877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).