(1R)-6-(4,4-difluoroazepan-1-yl)-N-(3-sulfamoylphenyl)-1-(trifluoromethyl)-1,3-dihydro-2-benzofuran-5-carboxamide

C22H22F5N3O4S — CID 167111753

IUPAC(1R)-6-(4,4-difluoroazepan-1-yl)-N-(3-sulfamoylphenyl)-1-(trifluoromethyl)-1,3-dihydro-2-benzofuran-5-carboxamide
SMILESNS(=O)(=O)c1cccc(NC(=O)c2cc3c(cc2N2CCCC(F)(F)CC2)[C@H](C(F)(F)F)OC3)c1
InChIInChI=1S/C22H22F5N3O4S/c23-21(24)5-2-7-30(8-6-21)18-11-16-13(12-34-19(16)22(25,26)27)9-17(18)20(31)29-14-3-1-4-15(10-14)35(28,32)33/h1,3-4,9-11,19H,2,5-8,12H2,(H,29,31)(H2,28,32,33)/t19-/m1/s1
InChIKeyJENQYQQKIZNLON-LJQANCHMSA-N
MW519.49 g/mol
LogP4.35
Rot. Bonds4

About (1R)-6-(4,4-difluoroazepan-1-yl)-N-(3-sulfamoylphenyl)-1-(trifluoromethyl)-1,3-dihydro-2-benzofuran-5-carboxamide

(1R)-6-(4,4-difluoroazepan-1-yl)-N-(3-sulfamoylphenyl)-1-(trifluoromethyl)-1,3-dihydro-2-benzofuran-5-carboxamide (PubChem CID 167111753) has the molecular formula C22H22F5N3O4S and a molecular weight of 519.49 g/mol. Its IUPAC name is (1R)-6-(4,4-difluoroazepan-1-yl)-N-(3-sulfamoylphenyl)-1-(trifluoromethyl)-1,3-dihydro-2-benzofuran-5-carboxamide.

Molecular Properties

Compound Name(1R)-6-(4,4-difluoroazepan-1-yl)-N-(3-sulfamoylphenyl)-1-(trifluoromethyl)-1,3-dihydro-2-benzofuran-5-carboxamide
PubChem CID167111753
Molecular FormulaC22H22F5N3O4S
Molecular Weight519.49 g/mol
Exact Mass519.13
IUPAC Name(1R)-6-(4,4-difluoroazepan-1-yl)-N-(3-sulfamoylphenyl)-1-(trifluoromethyl)-1,3-dihydro-2-benzofuran-5-carboxamide
SMILESNS(=O)(=O)c1cccc(NC(=O)c2cc3c(cc2N2CCCC(F)(F)CC2)[C@H](C(F)(F)F)OC3)c1
InChIInChI=1S/C22H22F5N3O4S/c23-21(24)5-2-7-30(8-6-21)18-11-16-13(12-34-19(16)22(25,26)27)9-17(18)20(31)29-14-3-1-4-15(10-14)35(28,32)33/h1,3-4,9-11,19H,2,5-8,12H2,(H,29,31)(H2,28,32,33)/t19-/m1/s1
InChIKeyJENQYQQKIZNLON-LJQANCHMSA-N
XLogP4.35
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.49
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1R)-6-(4,4-difluoroazepan-1-yl)-N-(3-sulfamoylphenyl)-1-(trifluoromethyl)-1,3-dihydro-2-benzofuran-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R)-6-(4,4-difluoroazepan-1-yl)-N-(3-sulfamoylphenyl)-1-(trifluoromethyl)-1,3-dihydro-2-benzofuran-5-carboxamide?
The IUPAC name of (1R)-6-(4,4-difluoroazepan-1-yl)-N-(3-sulfamoylphenyl)-1-(trifluoromethyl)-1,3-dihydro-2-benzofuran-5-carboxamide (CID 167111753) is (1R)-6-(4,4-difluoroazepan-1-yl)-N-(3-sulfamoylphenyl)-1-(trifluoromethyl)-1,3-dihydro-2-benzofuran-5-carboxamide.
What is the SMILES notation for (1R)-6-(4,4-difluoroazepan-1-yl)-N-(3-sulfamoylphenyl)-1-(trifluoromethyl)-1,3-dihydro-2-benzofuran-5-carboxamide?
The canonical SMILES for (1R)-6-(4,4-difluoroazepan-1-yl)-N-(3-sulfamoylphenyl)-1-(trifluoromethyl)-1,3-dihydro-2-benzofuran-5-carboxamide is NS(=O)(=O)c1cccc(NC(=O)c2cc3c(cc2N2CCCC(F)(F)CC2)[C@H](C(F)(F)F)OC3)c1.
What is the InChIKey of (1R)-6-(4,4-difluoroazepan-1-yl)-N-(3-sulfamoylphenyl)-1-(trifluoromethyl)-1,3-dihydro-2-benzofuran-5-carboxamide?
The InChIKey is JENQYQQKIZNLON-LJQANCHMSA-N. The full InChI is InChI=1S/C22H22F5N3O4S/c23-21(24)5-2-7-30(8-6-21)18-11-16-13(12-34-19(16)22(25,26)27)9-17(18)20(31)29-14-3-1-4-15(10-14)35(28,32)33/h1,3-4,9-11,19H,2,5-8,12H2,(H,29,31)(H2,28,32,33)/t19-/m1/s1.
What are the key properties of (1R)-6-(4,4-difluoroazepan-1-yl)-N-(3-sulfamoylphenyl)-1-(trifluoromethyl)-1,3-dihydro-2-benzofuran-5-carboxamide?
(1R)-6-(4,4-difluoroazepan-1-yl)-N-(3-sulfamoylphenyl)-1-(trifluoromethyl)-1,3-dihydro-2-benzofuran-5-carboxamide has a molecular weight of 519.49 g/mol, XLogP of 4.35, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-6-(4,4-difluoroazepan-1-yl)-N-(3-sulfamoylphenyl)-1-(trifluoromethyl)-1,3-dihydro-2-benzofuran-5-carboxamide is sourced from PubChem (CID 167111753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).