5-[bis(pyridin-2-ylmethyl)sulfamoyl]-3,4-difluoro-2-(4-iodoanilino)benzoic acid

C25H19F2IN4O4S — CID 87967034

IUPAC5-[bis(pyridin-2-ylmethyl)sulfamoyl]-3,4-difluoro-2-(4-iodoanilino)benzoic acid
SMILESO=C(O)c1cc(S(=O)(=O)N(Cc2ccccn2)Cc2ccccn2)c(F)c(F)c1Nc1ccc(I)cc1
InChIInChI=1S/C25H19F2IN4O4S/c26-22-21(13-20(25(33)34)24(23(22)27)31-17-9-7-16(28)8-10-17)37(35,36)32(14-18-5-1-3-11-29-18)15-19-6-2-4-12-30-19/h1-13,31H,14-15H2,(H,33,34)
InChIKeySCXAPFVKTAOAKC-UHFFFAOYSA-N
MW636.42 g/mol
LogP5.19
Rot. Bonds9

About 5-[bis(pyridin-2-ylmethyl)sulfamoyl]-3,4-difluoro-2-(4-iodoanilino)benzoic acid

5-[bis(pyridin-2-ylmethyl)sulfamoyl]-3,4-difluoro-2-(4-iodoanilino)benzoic acid (PubChem CID 87967034) has the molecular formula C25H19F2IN4O4S and a molecular weight of 636.42 g/mol. Its IUPAC name is 5-[bis(pyridin-2-ylmethyl)sulfamoyl]-3,4-difluoro-2-(4-iodoanilino)benzoic acid.

Molecular Properties

Compound Name5-[bis(pyridin-2-ylmethyl)sulfamoyl]-3,4-difluoro-2-(4-iodoanilino)benzoic acid
PubChem CID87967034
Molecular FormulaC25H19F2IN4O4S
Molecular Weight636.42 g/mol
Exact Mass636.01
IUPAC Name5-[bis(pyridin-2-ylmethyl)sulfamoyl]-3,4-difluoro-2-(4-iodoanilino)benzoic acid
SMILESO=C(O)c1cc(S(=O)(=O)N(Cc2ccccn2)Cc2ccccn2)c(F)c(F)c1Nc1ccc(I)cc1
InChIInChI=1S/C25H19F2IN4O4S/c26-22-21(13-20(25(33)34)24(23(22)27)31-17-9-7-16(28)8-10-17)37(35,36)32(14-18-5-1-3-11-29-18)15-19-6-2-4-12-30-19/h1-13,31H,14-15H2,(H,33,34)
InChIKeySCXAPFVKTAOAKC-UHFFFAOYSA-N
XLogP5.19
TPSA112.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.42
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[bis(pyridin-2-ylmethyl)sulfamoyl]-3,4-difluoro-2-(4-iodoanilino)benzoic acid?
The IUPAC name of 5-[bis(pyridin-2-ylmethyl)sulfamoyl]-3,4-difluoro-2-(4-iodoanilino)benzoic acid (CID 87967034) is 5-[bis(pyridin-2-ylmethyl)sulfamoyl]-3,4-difluoro-2-(4-iodoanilino)benzoic acid.
What is the SMILES notation for 5-[bis(pyridin-2-ylmethyl)sulfamoyl]-3,4-difluoro-2-(4-iodoanilino)benzoic acid?
The canonical SMILES for 5-[bis(pyridin-2-ylmethyl)sulfamoyl]-3,4-difluoro-2-(4-iodoanilino)benzoic acid is O=C(O)c1cc(S(=O)(=O)N(Cc2ccccn2)Cc2ccccn2)c(F)c(F)c1Nc1ccc(I)cc1.
What is the InChIKey of 5-[bis(pyridin-2-ylmethyl)sulfamoyl]-3,4-difluoro-2-(4-iodoanilino)benzoic acid?
The InChIKey is SCXAPFVKTAOAKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F2IN4O4S/c26-22-21(13-20(25(33)34)24(23(22)27)31-17-9-7-16(28)8-10-17)37(35,36)32(14-18-5-1-3-11-29-18)15-19-6-2-4-12-30-19/h1-13,31H,14-15H2,(H,33,34).
What are the key properties of 5-[bis(pyridin-2-ylmethyl)sulfamoyl]-3,4-difluoro-2-(4-iodoanilino)benzoic acid?
5-[bis(pyridin-2-ylmethyl)sulfamoyl]-3,4-difluoro-2-(4-iodoanilino)benzoic acid has a molecular weight of 636.42 g/mol, XLogP of 5.19, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[bis(pyridin-2-ylmethyl)sulfamoyl]-3,4-difluoro-2-(4-iodoanilino)benzoic acid is sourced from PubChem (CID 87967034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).