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

C16H8Cl2N5NaO4S — CID 142760788

IUPACsodium 3-(1,3-benzoxazol-2-yl)-4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]benzenesulfonate
SMILESO=S(=O)([O-])c1ccc(Nc2nc(Cl)nc(Cl)n2)c(-c2nc3ccccc3o2)c1.[Na+]
InChIInChI=1S/C16H9Cl2N5O4S.Na/c17-14-21-15(18)23-16(22-14)20-10-6-5-8(28(24,25)26)7-9(10)13-19-11-3-1-2-4-12(11)27-13;/h1-7H,(H,24,25,26)(H,20,21,22,23);/q;+1/p-1
InChIKeyVQBIKLRAMMWRSU-UHFFFAOYSA-M
MW460.23 g/mol
LogP0.64
Rot. Bonds4

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

sodium 3-(1,3-benzoxazol-2-yl)-4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]benzenesulfonate (PubChem CID 142760788) has the molecular formula C16H8Cl2N5NaO4S and a molecular weight of 460.23 g/mol. Its IUPAC name is sodium 3-(1,3-benzoxazol-2-yl)-4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]benzenesulfonate.

Molecular Properties

Compound Namesodium 3-(1,3-benzoxazol-2-yl)-4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]benzenesulfonate
PubChem CID142760788
Molecular FormulaC16H8Cl2N5NaO4S
Molecular Weight460.23 g/mol
Exact Mass458.96
IUPAC Namesodium 3-(1,3-benzoxazol-2-yl)-4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]benzenesulfonate
SMILESO=S(=O)([O-])c1ccc(Nc2nc(Cl)nc(Cl)n2)c(-c2nc3ccccc3o2)c1.[Na+]
InChIInChI=1S/C16H9Cl2N5O4S.Na/c17-14-21-15(18)23-16(22-14)20-10-6-5-8(28(24,25)26)7-9(10)13-19-11-3-1-2-4-12(11)27-13;/h1-7H,(H,24,25,26)(H,20,21,22,23);/q;+1/p-1
InChIKeyVQBIKLRAMMWRSU-UHFFFAOYSA-M
XLogP0.64
TPSA133.93 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.23
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

3-(1,3-benzoxazol-2-yl)-4-(1,2,2-tricyanoethenylamino)benzenesulfonic acid
CID 168610196
2-[2-(4-methylsulfonylphenyl)phenyl]-1,3-benzoxazole
CID 86302472
amino 3-(1,3-benzoxazol-2-yl)-4-[[6-chloro-1-methyl-4-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylamino)-1,3,5-triazin-1-ium-2-yl]amino]benzenesulfonate
CID 123869191
2-(2-chlorophenyl)-1,3-benzoxazole
CID 3014177
5,8-bis(1,3-benzoxazol-2-yl)naphthalene-2-sulfonic acid;N-methylmethanamine
CID 173403814
N-[4-(1,3-benzoxazol-2-yl)phenyl]-3,4-dichlorobenzenesulfonamide
CID 155559479
2-(1,3-benzoxazol-2-yl)-N-[[2-(1,3-benzoxazol-2-yl)anilino]-chlorophosphoryl]aniline
CID 25112701
disodium;4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-5-oxido-7-sulfonaphthalene-2-sulfonate
CID 102057857
5-(1,3-benzoxazol-2-yl)-N-(2-chlorophenyl)pyrimidin-2-amine
CID 3316480
bis(2-(1,3-benzoxazol-2-yl)phenol);ytterbium
CID 157356181
3-(1,3-benzoxazol-2-yl)-4-(5-formylfuran-2-yl)benzenesulfonic acid
CID 169335630
2-[4-(1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole-5-sulfonic acid
CID 58810936

Frequently Asked Questions

What is the IUPAC name of sodium 3-(1,3-benzoxazol-2-yl)-4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]benzenesulfonate?
The IUPAC name of sodium 3-(1,3-benzoxazol-2-yl)-4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]benzenesulfonate (CID 142760788) is sodium 3-(1,3-benzoxazol-2-yl)-4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]benzenesulfonate.
What is the SMILES notation for sodium 3-(1,3-benzoxazol-2-yl)-4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]benzenesulfonate?
The canonical SMILES for sodium 3-(1,3-benzoxazol-2-yl)-4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]benzenesulfonate is O=S(=O)([O-])c1ccc(Nc2nc(Cl)nc(Cl)n2)c(-c2nc3ccccc3o2)c1.[Na+].
What is the InChIKey of sodium 3-(1,3-benzoxazol-2-yl)-4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]benzenesulfonate?
The InChIKey is VQBIKLRAMMWRSU-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H9Cl2N5O4S.Na/c17-14-21-15(18)23-16(22-14)20-10-6-5-8(28(24,25)26)7-9(10)13-19-11-3-1-2-4-12(11)27-13;/h1-7H,(H,24,25,26)(H,20,21,22,23);/q;+1/p-1.
What are the key properties of sodium 3-(1,3-benzoxazol-2-yl)-4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]benzenesulfonate?
sodium 3-(1,3-benzoxazol-2-yl)-4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]benzenesulfonate has a molecular weight of 460.23 g/mol, XLogP of 0.64, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-(1,3-benzoxazol-2-yl)-4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]benzenesulfonate is sourced from PubChem (CID 142760788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).