2-amino-4-(2,5-dicyano-3,4,6-trifluoroanilino)benzenesulfonic acid

C14H7F3N4O3S — CID 15333316

IUPAC2-amino-4-(2,5-dicyano-3,4,6-trifluoroanilino)benzenesulfonic acid
SMILESN#Cc1c(F)c(F)c(C#N)c(Nc2ccc(S(=O)(=O)O)c(N)c2)c1F
InChIInChI=1S/C14H7F3N4O3S/c15-11-7(4-18)13(17)14(8(5-19)12(11)16)21-6-1-2-10(9(20)3-6)25(22,23)24/h1-3,21H,20H2,(H,22,23,24)
InChIKeyJNDBSOLPOSHNHG-UHFFFAOYSA-N
MW368.30 g/mol
LogP2.42
Rot. Bonds3

About 2-amino-4-(2,5-dicyano-3,4,6-trifluoroanilino)benzenesulfonic acid

2-amino-4-(2,5-dicyano-3,4,6-trifluoroanilino)benzenesulfonic acid (PubChem CID 15333316) has the molecular formula C14H7F3N4O3S and a molecular weight of 368.30 g/mol. Its IUPAC name is 2-amino-4-(2,5-dicyano-3,4,6-trifluoroanilino)benzenesulfonic acid.

Molecular Properties

Compound Name2-amino-4-(2,5-dicyano-3,4,6-trifluoroanilino)benzenesulfonic acid
PubChem CID15333316
Molecular FormulaC14H7F3N4O3S
Molecular Weight368.30 g/mol
Exact Mass368.02
IUPAC Name2-amino-4-(2,5-dicyano-3,4,6-trifluoroanilino)benzenesulfonic acid
SMILESN#Cc1c(F)c(F)c(C#N)c(Nc2ccc(S(=O)(=O)O)c(N)c2)c1F
InChIInChI=1S/C14H7F3N4O3S/c15-11-7(4-18)13(17)14(8(5-19)12(11)16)21-6-1-2-10(9(20)3-6)25(22,23)24/h1-3,21H,20H2,(H,22,23,24)
InChIKeyJNDBSOLPOSHNHG-UHFFFAOYSA-N
XLogP2.42
TPSA140.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.30
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(2,5-dicyano-3,4,6-trifluoroanilino)benzenesulfonic acid?
The IUPAC name of 2-amino-4-(2,5-dicyano-3,4,6-trifluoroanilino)benzenesulfonic acid (CID 15333316) is 2-amino-4-(2,5-dicyano-3,4,6-trifluoroanilino)benzenesulfonic acid.
What is the SMILES notation for 2-amino-4-(2,5-dicyano-3,4,6-trifluoroanilino)benzenesulfonic acid?
The canonical SMILES for 2-amino-4-(2,5-dicyano-3,4,6-trifluoroanilino)benzenesulfonic acid is N#Cc1c(F)c(F)c(C#N)c(Nc2ccc(S(=O)(=O)O)c(N)c2)c1F.
What is the InChIKey of 2-amino-4-(2,5-dicyano-3,4,6-trifluoroanilino)benzenesulfonic acid?
The InChIKey is JNDBSOLPOSHNHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7F3N4O3S/c15-11-7(4-18)13(17)14(8(5-19)12(11)16)21-6-1-2-10(9(20)3-6)25(22,23)24/h1-3,21H,20H2,(H,22,23,24).
What are the key properties of 2-amino-4-(2,5-dicyano-3,4,6-trifluoroanilino)benzenesulfonic acid?
2-amino-4-(2,5-dicyano-3,4,6-trifluoroanilino)benzenesulfonic acid has a molecular weight of 368.30 g/mol, XLogP of 2.42, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(2,5-dicyano-3,4,6-trifluoroanilino)benzenesulfonic acid is sourced from PubChem (CID 15333316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).