4-[1-(benzenesulfonyl)-2-(2,6-difluorophenyl)indol-5-yl]-3-chlorobenzoic acid

C27H16ClF2NO4S — CID 67043444

IUPAC4-[1-(benzenesulfonyl)-2-(2,6-difluorophenyl)indol-5-yl]-3-chlorobenzoic acid
SMILESO=C(O)c1ccc(-c2ccc3c(c2)cc(-c2c(F)cccc2F)n3S(=O)(=O)c2ccccc2)c(Cl)c1
InChIInChI=1S/C27H16ClF2NO4S/c28-21-14-17(27(32)33)9-11-20(21)16-10-12-24-18(13-16)15-25(26-22(29)7-4-8-23(26)30)31(24)36(34,35)19-5-2-1-3-6-19/h1-15H,(H,32,33)
InChIKeyJKUXGDKPVQYHOC-UHFFFAOYSA-N
MW523.94 g/mol
LogP6.84
Rot. Bonds5

About 4-[1-(benzenesulfonyl)-2-(2,6-difluorophenyl)indol-5-yl]-3-chlorobenzoic acid

4-[1-(benzenesulfonyl)-2-(2,6-difluorophenyl)indol-5-yl]-3-chlorobenzoic acid (PubChem CID 67043444) has the molecular formula C27H16ClF2NO4S and a molecular weight of 523.94 g/mol. Its IUPAC name is 4-[1-(benzenesulfonyl)-2-(2,6-difluorophenyl)indol-5-yl]-3-chlorobenzoic acid.

Molecular Properties

Compound Name4-[1-(benzenesulfonyl)-2-(2,6-difluorophenyl)indol-5-yl]-3-chlorobenzoic acid
PubChem CID67043444
Molecular FormulaC27H16ClF2NO4S
Molecular Weight523.94 g/mol
Exact Mass523.05
IUPAC Name4-[1-(benzenesulfonyl)-2-(2,6-difluorophenyl)indol-5-yl]-3-chlorobenzoic acid
SMILESO=C(O)c1ccc(-c2ccc3c(c2)cc(-c2c(F)cccc2F)n3S(=O)(=O)c2ccccc2)c(Cl)c1
InChIInChI=1S/C27H16ClF2NO4S/c28-21-14-17(27(32)33)9-11-20(21)16-10-12-24-18(13-16)15-25(26-22(29)7-4-8-23(26)30)31(24)36(34,35)19-5-2-1-3-6-19/h1-15H,(H,32,33)
InChIKeyJKUXGDKPVQYHOC-UHFFFAOYSA-N
XLogP6.84
TPSA76.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.94
LogP ≤ 56.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(benzenesulfonyl)-2-(2,6-difluorophenyl)indol-5-yl]-3-chlorobenzoic acid?
The IUPAC name of 4-[1-(benzenesulfonyl)-2-(2,6-difluorophenyl)indol-5-yl]-3-chlorobenzoic acid (CID 67043444) is 4-[1-(benzenesulfonyl)-2-(2,6-difluorophenyl)indol-5-yl]-3-chlorobenzoic acid.
What is the SMILES notation for 4-[1-(benzenesulfonyl)-2-(2,6-difluorophenyl)indol-5-yl]-3-chlorobenzoic acid?
The canonical SMILES for 4-[1-(benzenesulfonyl)-2-(2,6-difluorophenyl)indol-5-yl]-3-chlorobenzoic acid is O=C(O)c1ccc(-c2ccc3c(c2)cc(-c2c(F)cccc2F)n3S(=O)(=O)c2ccccc2)c(Cl)c1.
What is the InChIKey of 4-[1-(benzenesulfonyl)-2-(2,6-difluorophenyl)indol-5-yl]-3-chlorobenzoic acid?
The InChIKey is JKUXGDKPVQYHOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H16ClF2NO4S/c28-21-14-17(27(32)33)9-11-20(21)16-10-12-24-18(13-16)15-25(26-22(29)7-4-8-23(26)30)31(24)36(34,35)19-5-2-1-3-6-19/h1-15H,(H,32,33).
What are the key properties of 4-[1-(benzenesulfonyl)-2-(2,6-difluorophenyl)indol-5-yl]-3-chlorobenzoic acid?
4-[1-(benzenesulfonyl)-2-(2,6-difluorophenyl)indol-5-yl]-3-chlorobenzoic acid has a molecular weight of 523.94 g/mol, XLogP of 6.84, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(benzenesulfonyl)-2-(2,6-difluorophenyl)indol-5-yl]-3-chlorobenzoic acid is sourced from PubChem (CID 67043444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).