3-[2-[2-[(2,6-difluorophenyl)sulfonylamino]phenyl]ethyl]benzoic acid;3-[2-[2-[(5-fluoro-2-methylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid

C43H37F3N2O8S2 — CID 158528595

IUPAC3-[2-[2-[(2,6-difluorophenyl)sulfonylamino]phenyl]ethyl]benzoic acid;3-[2-[2-[(5-fluoro-2-methylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid
SMILESCc1ccc(F)cc1S(=O)(=O)Nc1ccccc1CCc1cccc(C(=O)O)c1.O=C(O)c1cccc(CCc2ccccc2NS(=O)(=O)c2c(F)cccc2F)c1
InChIInChI=1S/C22H20FNO4S.C21H17F2NO4S/c1-15-9-12-19(23)14-21(15)29(27,28)24-20-8-3-2-6-17(20)11-10-16-5-4-7-18(13-16)22(25)26;22-17-8-4-9-18(23)20(17)29(27,28)24-19-10-2-1-6-15(19)12-11-14-5-3-7-16(13-14)21(25)26/h2-9,12-14,24H,10-11H2,1H3,(H,25,26);1-10,13,24H,11-12H2,(H,25,26)
InChIKeyHNBWRQZDAVKSIM-UHFFFAOYSA-N
MW830.90 g/mol
LogP8.67
Rot. Bonds14

About 3-[2-[2-[(2,6-difluorophenyl)sulfonylamino]phenyl]ethyl]benzoic acid;3-[2-[2-[(5-fluoro-2-methylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid

3-[2-[2-[(2,6-difluorophenyl)sulfonylamino]phenyl]ethyl]benzoic acid;3-[2-[2-[(5-fluoro-2-methylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid (PubChem CID 158528595) has the molecular formula C43H37F3N2O8S2 and a molecular weight of 830.90 g/mol. Its IUPAC name is 3-[2-[2-[(2,6-difluorophenyl)sulfonylamino]phenyl]ethyl]benzoic acid;3-[2-[2-[(5-fluoro-2-methylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid.

Molecular Properties

Compound Name3-[2-[2-[(2,6-difluorophenyl)sulfonylamino]phenyl]ethyl]benzoic acid;3-[2-[2-[(5-fluoro-2-methylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid
PubChem CID158528595
Molecular FormulaC43H37F3N2O8S2
Molecular Weight830.90 g/mol
Exact Mass830.19
IUPAC Name3-[2-[2-[(2,6-difluorophenyl)sulfonylamino]phenyl]ethyl]benzoic acid;3-[2-[2-[(5-fluoro-2-methylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid
SMILESCc1ccc(F)cc1S(=O)(=O)Nc1ccccc1CCc1cccc(C(=O)O)c1.O=C(O)c1cccc(CCc2ccccc2NS(=O)(=O)c2c(F)cccc2F)c1
InChIInChI=1S/C22H20FNO4S.C21H17F2NO4S/c1-15-9-12-19(23)14-21(15)29(27,28)24-20-8-3-2-6-17(20)11-10-16-5-4-7-18(13-16)22(25)26;22-17-8-4-9-18(23)20(17)29(27,28)24-19-10-2-1-6-15(19)12-11-14-5-3-7-16(13-14)21(25)26/h2-9,12-14,24H,10-11H2,1H3,(H,25,26);1-10,13,24H,11-12H2,(H,25,26)
InChIKeyHNBWRQZDAVKSIM-UHFFFAOYSA-N
XLogP8.67
TPSA166.94 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500830.90
LogP ≤ 58.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[(2,6-difluorophenyl)sulfonylamino]phenyl]ethyl]benzoic acid;3-[2-[2-[(5-fluoro-2-methylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid?
The IUPAC name of 3-[2-[2-[(2,6-difluorophenyl)sulfonylamino]phenyl]ethyl]benzoic acid;3-[2-[2-[(5-fluoro-2-methylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid (CID 158528595) is 3-[2-[2-[(2,6-difluorophenyl)sulfonylamino]phenyl]ethyl]benzoic acid;3-[2-[2-[(5-fluoro-2-methylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid.
What is the SMILES notation for 3-[2-[2-[(2,6-difluorophenyl)sulfonylamino]phenyl]ethyl]benzoic acid;3-[2-[2-[(5-fluoro-2-methylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid?
The canonical SMILES for 3-[2-[2-[(2,6-difluorophenyl)sulfonylamino]phenyl]ethyl]benzoic acid;3-[2-[2-[(5-fluoro-2-methylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid is Cc1ccc(F)cc1S(=O)(=O)Nc1ccccc1CCc1cccc(C(=O)O)c1.O=C(O)c1cccc(CCc2ccccc2NS(=O)(=O)c2c(F)cccc2F)c1.
What is the InChIKey of 3-[2-[2-[(2,6-difluorophenyl)sulfonylamino]phenyl]ethyl]benzoic acid;3-[2-[2-[(5-fluoro-2-methylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid?
The InChIKey is HNBWRQZDAVKSIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FNO4S.C21H17F2NO4S/c1-15-9-12-19(23)14-21(15)29(27,28)24-20-8-3-2-6-17(20)11-10-16-5-4-7-18(13-16)22(25)26;22-17-8-4-9-18(23)20(17)29(27,28)24-19-10-2-1-6-15(19)12-11-14-5-3-7-16(13-14)21(25)26/h2-9,12-14,24H,10-11H2,1H3,(H,25,26);1-10,13,24H,11-12H2,(H,25,26).
What are the key properties of 3-[2-[2-[(2,6-difluorophenyl)sulfonylamino]phenyl]ethyl]benzoic acid;3-[2-[2-[(5-fluoro-2-methylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid?
3-[2-[2-[(2,6-difluorophenyl)sulfonylamino]phenyl]ethyl]benzoic acid;3-[2-[2-[(5-fluoro-2-methylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid has a molecular weight of 830.90 g/mol, XLogP of 8.67, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-[(2,6-difluorophenyl)sulfonylamino]phenyl]ethyl]benzoic acid;3-[2-[2-[(5-fluoro-2-methylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid is sourced from PubChem (CID 158528595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).