2,6-difluoro-3-(3-phenylmethoxypropylsulfamoyl)benzoic acid

C17H17F2NO5S — CID 122198788

IUPAC2,6-difluoro-3-(3-phenylmethoxypropylsulfamoyl)benzoic acid
SMILESO=C(O)c1c(F)ccc(S(=O)(=O)NCCCOCc2ccccc2)c1F
InChIInChI=1S/C17H17F2NO5S/c18-13-7-8-14(16(19)15(13)17(21)22)26(23,24)20-9-4-10-25-11-12-5-2-1-3-6-12/h1-3,5-8,20H,4,9-11H2,(H,21,22)
InChIKeyOFQLLQJUXGPIDZ-UHFFFAOYSA-N
MW385.39 g/mol
LogP2.55
Rot. Bonds9

About 2,6-difluoro-3-(3-phenylmethoxypropylsulfamoyl)benzoic acid

2,6-difluoro-3-(3-phenylmethoxypropylsulfamoyl)benzoic acid (PubChem CID 122198788) has the molecular formula C17H17F2NO5S and a molecular weight of 385.39 g/mol. Its IUPAC name is 2,6-difluoro-3-(3-phenylmethoxypropylsulfamoyl)benzoic acid.

Molecular Properties

Compound Name2,6-difluoro-3-(3-phenylmethoxypropylsulfamoyl)benzoic acid
PubChem CID122198788
Molecular FormulaC17H17F2NO5S
Molecular Weight385.39 g/mol
Exact Mass385.08
IUPAC Name2,6-difluoro-3-(3-phenylmethoxypropylsulfamoyl)benzoic acid
SMILESO=C(O)c1c(F)ccc(S(=O)(=O)NCCCOCc2ccccc2)c1F
InChIInChI=1S/C17H17F2NO5S/c18-13-7-8-14(16(19)15(13)17(21)22)26(23,24)20-9-4-10-25-11-12-5-2-1-3-6-12/h1-3,5-8,20H,4,9-11H2,(H,21,22)
InChIKeyOFQLLQJUXGPIDZ-UHFFFAOYSA-N
XLogP2.55
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.39
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,6-difluoro-3-[3-(methylamino)propylsulfamoyl]benzoic acid
CID 61404116
2,5-dichloro-3-(3-phenylmethoxypropylsulfamoyl)benzoic acid
CID 113223258
2,5-dimethyl-4-(3-phenylmethoxypropylsulfamoyl)furan-3-carboxylic acid
CID 122198787
2,3,4-trifluoro-N-[3-(2-hydroxyethoxy)propyl]benzenesulfonamide
CID 104600560
2,6-difluoro-3-[(2-methoxyphenyl)methylsulfamoyl]benzoic acid
CID 4609431
methyl 3-[2-[(R)-benzylsulfinyl]ethylsulfamoyl]-2,6-difluorobenzoate
CID 95785171
2,6-difluoro-3-(prop-2-enylsulfamoyl)benzoic acid
CID 30054012
N-hydroxy-2-methyl-2-(3-phenylmethoxypropylsulfamoyl)propanamide
CID 18723044
2,6-difluoro-3-(thiophen-2-ylmethylsulfamoyl)benzoic acid
CID 43363772
1-bromo-N-(3-phenylmethoxypropyl)methanesulfonamide
CID 83085395
N-(2-phenylmethoxyethyl)naphthalene-1-sulfonamide
CID 139969441
2,5-difluoro-N-(3-phenylpropyl)benzenesulfonamide
CID 19680937

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-3-(3-phenylmethoxypropylsulfamoyl)benzoic acid?
The IUPAC name of 2,6-difluoro-3-(3-phenylmethoxypropylsulfamoyl)benzoic acid (CID 122198788) is 2,6-difluoro-3-(3-phenylmethoxypropylsulfamoyl)benzoic acid.
What is the SMILES notation for 2,6-difluoro-3-(3-phenylmethoxypropylsulfamoyl)benzoic acid?
The canonical SMILES for 2,6-difluoro-3-(3-phenylmethoxypropylsulfamoyl)benzoic acid is O=C(O)c1c(F)ccc(S(=O)(=O)NCCCOCc2ccccc2)c1F.
What is the InChIKey of 2,6-difluoro-3-(3-phenylmethoxypropylsulfamoyl)benzoic acid?
The InChIKey is OFQLLQJUXGPIDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F2NO5S/c18-13-7-8-14(16(19)15(13)17(21)22)26(23,24)20-9-4-10-25-11-12-5-2-1-3-6-12/h1-3,5-8,20H,4,9-11H2,(H,21,22).
What are the key properties of 2,6-difluoro-3-(3-phenylmethoxypropylsulfamoyl)benzoic acid?
2,6-difluoro-3-(3-phenylmethoxypropylsulfamoyl)benzoic acid has a molecular weight of 385.39 g/mol, XLogP of 2.55, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-3-(3-phenylmethoxypropylsulfamoyl)benzoic acid is sourced from PubChem (CID 122198788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).