4-phenyl-2-(2,3,4,5-tetrahydro-1-benzoxepin-7-ylsulfonylamino)benzoic acid

C23H21NO5S — CID 158681936

IUPAC4-phenyl-2-(2,3,4,5-tetrahydro-1-benzoxepin-7-ylsulfonylamino)benzoic acid
SMILESO=C(O)c1ccc(-c2ccccc2)cc1NS(=O)(=O)c1ccc2c(c1)CCCCO2
InChIInChI=1S/C23H21NO5S/c25-23(26)20-11-9-17(16-6-2-1-3-7-16)15-21(20)24-30(27,28)19-10-12-22-18(14-19)8-4-5-13-29-22/h1-3,6-7,9-12,14-15,24H,4-5,8,13H2,(H,25,26)
InChIKeySRMYJJTYYHAJKY-UHFFFAOYSA-N
MW423.49 g/mol
LogP4.57
Rot. Bonds5

About 4-phenyl-2-(2,3,4,5-tetrahydro-1-benzoxepin-7-ylsulfonylamino)benzoic acid

4-phenyl-2-(2,3,4,5-tetrahydro-1-benzoxepin-7-ylsulfonylamino)benzoic acid (PubChem CID 158681936) has the molecular formula C23H21NO5S and a molecular weight of 423.49 g/mol. Its IUPAC name is 4-phenyl-2-(2,3,4,5-tetrahydro-1-benzoxepin-7-ylsulfonylamino)benzoic acid.

Molecular Properties

Compound Name4-phenyl-2-(2,3,4,5-tetrahydro-1-benzoxepin-7-ylsulfonylamino)benzoic acid
PubChem CID158681936
Molecular FormulaC23H21NO5S
Molecular Weight423.49 g/mol
Exact Mass423.11
IUPAC Name4-phenyl-2-(2,3,4,5-tetrahydro-1-benzoxepin-7-ylsulfonylamino)benzoic acid
SMILESO=C(O)c1ccc(-c2ccccc2)cc1NS(=O)(=O)c1ccc2c(c1)CCCCO2
InChIInChI=1S/C23H21NO5S/c25-23(26)20-11-9-17(16-6-2-1-3-7-16)15-21(20)24-30(27,28)19-10-12-22-18(14-19)8-4-5-13-29-22/h1-3,6-7,9-12,14-15,24H,4-5,8,13H2,(H,25,26)
InChIKeySRMYJJTYYHAJKY-UHFFFAOYSA-N
XLogP4.57
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-phenyl-2-(2,3,4,5-tetrahydro-1-benzoxepin-7-ylsulfonylamino)benzoic acid with MolForge

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

Launch Full Analysis

Related Compounds

methyl 2-(3,4-dihydro-2H-chromen-6-ylsulfonylamino)benzoate
CID 110705670
N-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-5-sulfonamide
CID 46807428
2-(benzenesulfonamido)-4-phenylbenzamide
CID 70022066
2-[(1-methylindol-5-yl)sulfonylamino]-4-phenylbenzoic acid
CID 159273501
7-[(3-carboxyphenyl)sulfonylamino]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylic acid
CID 22110289
3,4-dihydro-2H-chromene-6-sulfonic acid
CID 22471808
2-[(4-phenylphenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
CID 68866403
N-(2,4-difluorophenyl)-3,4-dihydro-2H-chromene-6-sulfonamide
CID 110705681
N-(4-methylphenyl)-3,4-dihydro-2H-chromene-6-sulfonamide
CID 110705643
2-chloro-5-(3,4-dihydro-2H-chromen-6-yl)benzoic acid
CID 61026274
6-[(3-sulfamoylphenyl)sulfonylamino]-2,3-dihydro-1,4-benzodioxine-7-carboxylic acid
CID 18285616
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,4-dihydro-2H-chromene-6-sulfonamide
CID 110705679

Frequently Asked Questions

What is the IUPAC name of 4-phenyl-2-(2,3,4,5-tetrahydro-1-benzoxepin-7-ylsulfonylamino)benzoic acid?
The IUPAC name of 4-phenyl-2-(2,3,4,5-tetrahydro-1-benzoxepin-7-ylsulfonylamino)benzoic acid (CID 158681936) is 4-phenyl-2-(2,3,4,5-tetrahydro-1-benzoxepin-7-ylsulfonylamino)benzoic acid.
What is the SMILES notation for 4-phenyl-2-(2,3,4,5-tetrahydro-1-benzoxepin-7-ylsulfonylamino)benzoic acid?
The canonical SMILES for 4-phenyl-2-(2,3,4,5-tetrahydro-1-benzoxepin-7-ylsulfonylamino)benzoic acid is O=C(O)c1ccc(-c2ccccc2)cc1NS(=O)(=O)c1ccc2c(c1)CCCCO2.
What is the InChIKey of 4-phenyl-2-(2,3,4,5-tetrahydro-1-benzoxepin-7-ylsulfonylamino)benzoic acid?
The InChIKey is SRMYJJTYYHAJKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO5S/c25-23(26)20-11-9-17(16-6-2-1-3-7-16)15-21(20)24-30(27,28)19-10-12-22-18(14-19)8-4-5-13-29-22/h1-3,6-7,9-12,14-15,24H,4-5,8,13H2,(H,25,26).
What are the key properties of 4-phenyl-2-(2,3,4,5-tetrahydro-1-benzoxepin-7-ylsulfonylamino)benzoic acid?
4-phenyl-2-(2,3,4,5-tetrahydro-1-benzoxepin-7-ylsulfonylamino)benzoic acid has a molecular weight of 423.49 g/mol, XLogP of 4.57, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-2-(2,3,4,5-tetrahydro-1-benzoxepin-7-ylsulfonylamino)benzoic acid is sourced from PubChem (CID 158681936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).