2-[[4-fluoro-6-[3-(5-fluoro-2,4-dinitroanilino)-4-sulfoanilino]-1,3,5-triazin-2-yl]amino]-5-(methylamino)benzene-1,4-disulfonic acid

C22H17F2N9O13S3 — CID 21343150

IUPAC2-[[4-fluoro-6-[3-(5-fluoro-2,4-dinitroanilino)-4-sulfoanilino]-1,3,5-triazin-2-yl]amino]-5-(methylamino)benzene-1,4-disulfonic acid
SMILESCNc1cc(S(=O)(=O)O)c(Nc2nc(F)nc(Nc3ccc(S(=O)(=O)O)c(Nc4cc(F)c([N+](=O)[O-])cc4[N+](=O)[O-])c3)n2)cc1S(=O)(=O)O
InChIInChI=1S/C22H17F2N9O13S3/c1-25-12-6-19(49(44,45)46)14(7-18(12)48(41,42)43)28-22-30-20(24)29-21(31-22)26-9-2-3-17(47(38,39)40)13(4-9)27-11-5-10(23)15(32(34)35)8-16(11)33(36)37/h2-8,25,27H,1H3,(H,38,39,40)(H,41,42,43)(H,44,45,46)(H2,26,28,29,30,31)
InChIKeyDVCXZWPOFWIXAV-UHFFFAOYSA-N
MW749.62 g/mol
LogP2.98
Rot. Bonds12

About 2-[[4-fluoro-6-[3-(5-fluoro-2,4-dinitroanilino)-4-sulfoanilino]-1,3,5-triazin-2-yl]amino]-5-(methylamino)benzene-1,4-disulfonic acid

2-[[4-fluoro-6-[3-(5-fluoro-2,4-dinitroanilino)-4-sulfoanilino]-1,3,5-triazin-2-yl]amino]-5-(methylamino)benzene-1,4-disulfonic acid (PubChem CID 21343150) has the molecular formula C22H17F2N9O13S3 and a molecular weight of 749.62 g/mol. Its IUPAC name is 2-[[4-fluoro-6-[3-(5-fluoro-2,4-dinitroanilino)-4-sulfoanilino]-1,3,5-triazin-2-yl]amino]-5-(methylamino)benzene-1,4-disulfonic acid.

Molecular Properties

Compound Name2-[[4-fluoro-6-[3-(5-fluoro-2,4-dinitroanilino)-4-sulfoanilino]-1,3,5-triazin-2-yl]amino]-5-(methylamino)benzene-1,4-disulfonic acid
PubChem CID21343150
Molecular FormulaC22H17F2N9O13S3
Molecular Weight749.62 g/mol
Exact Mass749.01
IUPAC Name2-[[4-fluoro-6-[3-(5-fluoro-2,4-dinitroanilino)-4-sulfoanilino]-1,3,5-triazin-2-yl]amino]-5-(methylamino)benzene-1,4-disulfonic acid
SMILESCNc1cc(S(=O)(=O)O)c(Nc2nc(F)nc(Nc3ccc(S(=O)(=O)O)c(Nc4cc(F)c([N+](=O)[O-])cc4[N+](=O)[O-])c3)n2)cc1S(=O)(=O)O
InChIInChI=1S/C22H17F2N9O13S3/c1-25-12-6-19(49(44,45)46)14(7-18(12)48(41,42)43)28-22-30-20(24)29-21(31-22)26-9-2-3-17(47(38,39)40)13(4-9)27-11-5-10(23)15(32(34)35)8-16(11)33(36)37/h2-8,25,27H,1H3,(H,38,39,40)(H,41,42,43)(H,44,45,46)(H2,26,28,29,30,31)
InChIKeyDVCXZWPOFWIXAV-UHFFFAOYSA-N
XLogP2.98
TPSA336.18 Ų
H-Bond Donors7
H-Bond Acceptors17
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500749.62
LogP ≤ 52.98
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 2-[[4-fluoro-6-[3-(5-fluoro-2,4-dinitroanilino)-4-sulfoanilino]-1,3,5-triazin-2-yl]amino]-5-(methylamino)benzene-1,4-disulfonic acid with MolForge

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Related Compounds

2-(5-fluoro-2,4-dinitroanilino)-5-[[4-fluoro-6-(propylamino)-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid
CID 21343159
4-[[4-fluoro-6-(2-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-methylbenzenesulfonic acid
CID 59858293
4-(5-fluoro-4-methyl-2-nitroanilino)-2,5-dimethylbenzenesulfonic acid
CID 21343205
4-[4-[ethyl(phenyl)sulfamoyl]-5-fluoro-2-nitroanilino]-2-methylbenzenesulfonic acid
CID 59105515
2-[[4-(2-aminoethylamino)-6-methyl-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid
CID 143554176
2-amino-4-(2-nitro-4-sulfoanilino)benzenesulfonic acid
CID 88722805
2-[[4-fluoro-6-[4-(2-sulfoethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-4-[[6-hydroxy-1,4-dimethyl-2-oxo-5-(sulfomethyl)-3-pyridinyl]diazenyl]benzenesulfonic acid
CID 135430264
4-fluoro-N-methyl-3-nitroaniline
CID 63089505
4-[(4,6-difluoro-1,3,5-triazin-2-yl)amino]naphthalene-1-sulfonic acid
CID 19897307
2-amino-4-fluoro-5-nitrobenzenesulfonic acid
CID 22766368
4-[(4,6-difluoropyrimidin-2-yl)amino]benzenesulfonic acid
CID 91807841
4-fluoro-N-methyl-2-(methylamino)-5-nitrobenzamide
CID 143132680

Frequently Asked Questions

What is the IUPAC name of 2-[[4-fluoro-6-[3-(5-fluoro-2,4-dinitroanilino)-4-sulfoanilino]-1,3,5-triazin-2-yl]amino]-5-(methylamino)benzene-1,4-disulfonic acid?
The IUPAC name of 2-[[4-fluoro-6-[3-(5-fluoro-2,4-dinitroanilino)-4-sulfoanilino]-1,3,5-triazin-2-yl]amino]-5-(methylamino)benzene-1,4-disulfonic acid (CID 21343150) is 2-[[4-fluoro-6-[3-(5-fluoro-2,4-dinitroanilino)-4-sulfoanilino]-1,3,5-triazin-2-yl]amino]-5-(methylamino)benzene-1,4-disulfonic acid.
What is the SMILES notation for 2-[[4-fluoro-6-[3-(5-fluoro-2,4-dinitroanilino)-4-sulfoanilino]-1,3,5-triazin-2-yl]amino]-5-(methylamino)benzene-1,4-disulfonic acid?
The canonical SMILES for 2-[[4-fluoro-6-[3-(5-fluoro-2,4-dinitroanilino)-4-sulfoanilino]-1,3,5-triazin-2-yl]amino]-5-(methylamino)benzene-1,4-disulfonic acid is CNc1cc(S(=O)(=O)O)c(Nc2nc(F)nc(Nc3ccc(S(=O)(=O)O)c(Nc4cc(F)c([N+](=O)[O-])cc4[N+](=O)[O-])c3)n2)cc1S(=O)(=O)O.
What is the InChIKey of 2-[[4-fluoro-6-[3-(5-fluoro-2,4-dinitroanilino)-4-sulfoanilino]-1,3,5-triazin-2-yl]amino]-5-(methylamino)benzene-1,4-disulfonic acid?
The InChIKey is DVCXZWPOFWIXAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F2N9O13S3/c1-25-12-6-19(49(44,45)46)14(7-18(12)48(41,42)43)28-22-30-20(24)29-21(31-22)26-9-2-3-17(47(38,39)40)13(4-9)27-11-5-10(23)15(32(34)35)8-16(11)33(36)37/h2-8,25,27H,1H3,(H,38,39,40)(H,41,42,43)(H,44,45,46)(H2,26,28,29,30,31).
What are the key properties of 2-[[4-fluoro-6-[3-(5-fluoro-2,4-dinitroanilino)-4-sulfoanilino]-1,3,5-triazin-2-yl]amino]-5-(methylamino)benzene-1,4-disulfonic acid?
2-[[4-fluoro-6-[3-(5-fluoro-2,4-dinitroanilino)-4-sulfoanilino]-1,3,5-triazin-2-yl]amino]-5-(methylamino)benzene-1,4-disulfonic acid has a molecular weight of 749.62 g/mol, XLogP of 2.98, 12 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-fluoro-6-[3-(5-fluoro-2,4-dinitroanilino)-4-sulfoanilino]-1,3,5-triazin-2-yl]amino]-5-(methylamino)benzene-1,4-disulfonic acid is sourced from PubChem (CID 21343150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).