2,4-difluoro-1-[3-(2-sulfamoyl-N-sulfinatoanilino)phenyl]benzene

C18H13F2N2O4S2- — CID 70941938

IUPAC2,4-difluoro-1-[3-(2-sulfamoyl-N-sulfinatoanilino)phenyl]benzene
SMILESNS(=O)(=O)c1ccccc1N(c1cccc(-c2ccc(F)cc2F)c1)S(=O)[O-]
InChIInChI=1S/C18H14F2N2O4S2/c19-13-8-9-15(16(20)11-13)12-4-3-5-14(10-12)22(27(23)24)17-6-1-2-7-18(17)28(21,25)26/h1-11H,(H,23,24)(H2,21,25,26)/p-1
InChIKeyJOWIYCACGPXBRD-UHFFFAOYSA-M
MW423.44 g/mol
LogP3.21
Rot. Bonds5

About 2,4-difluoro-1-[3-(2-sulfamoyl-N-sulfinatoanilino)phenyl]benzene

2,4-difluoro-1-[3-(2-sulfamoyl-N-sulfinatoanilino)phenyl]benzene (PubChem CID 70941938) has the molecular formula C18H13F2N2O4S2- and a molecular weight of 423.44 g/mol. Its IUPAC name is 2,4-difluoro-1-[3-(2-sulfamoyl-N-sulfinatoanilino)phenyl]benzene.

Molecular Properties

Compound Name2,4-difluoro-1-[3-(2-sulfamoyl-N-sulfinatoanilino)phenyl]benzene
PubChem CID70941938
Molecular FormulaC18H13F2N2O4S2-
Molecular Weight423.44 g/mol
Exact Mass423.03
IUPAC Name2,4-difluoro-1-[3-(2-sulfamoyl-N-sulfinatoanilino)phenyl]benzene
SMILESNS(=O)(=O)c1ccccc1N(c1cccc(-c2ccc(F)cc2F)c1)S(=O)[O-]
InChIInChI=1S/C18H14F2N2O4S2/c19-13-8-9-15(16(20)11-13)12-4-3-5-14(10-12)22(27(23)24)17-6-1-2-7-18(17)28(21,25)26/h1-11H,(H,23,24)(H2,21,25,26)/p-1
InChIKeyJOWIYCACGPXBRD-UHFFFAOYSA-M
XLogP3.21
TPSA103.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.44
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-1-[3-(2-sulfamoyl-N-sulfinatoanilino)phenyl]benzene?
The IUPAC name of 2,4-difluoro-1-[3-(2-sulfamoyl-N-sulfinatoanilino)phenyl]benzene (CID 70941938) is 2,4-difluoro-1-[3-(2-sulfamoyl-N-sulfinatoanilino)phenyl]benzene.
What is the SMILES notation for 2,4-difluoro-1-[3-(2-sulfamoyl-N-sulfinatoanilino)phenyl]benzene?
The canonical SMILES for 2,4-difluoro-1-[3-(2-sulfamoyl-N-sulfinatoanilino)phenyl]benzene is NS(=O)(=O)c1ccccc1N(c1cccc(-c2ccc(F)cc2F)c1)S(=O)[O-].
What is the InChIKey of 2,4-difluoro-1-[3-(2-sulfamoyl-N-sulfinatoanilino)phenyl]benzene?
The InChIKey is JOWIYCACGPXBRD-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H14F2N2O4S2/c19-13-8-9-15(16(20)11-13)12-4-3-5-14(10-12)22(27(23)24)17-6-1-2-7-18(17)28(21,25)26/h1-11H,(H,23,24)(H2,21,25,26)/p-1.
What are the key properties of 2,4-difluoro-1-[3-(2-sulfamoyl-N-sulfinatoanilino)phenyl]benzene?
2,4-difluoro-1-[3-(2-sulfamoyl-N-sulfinatoanilino)phenyl]benzene has a molecular weight of 423.44 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-1-[3-(2-sulfamoyl-N-sulfinatoanilino)phenyl]benzene is sourced from PubChem (CID 70941938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).