N-[(R)-1-benzofuran-2-yl-(3-hydroxyphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide;N-[(S)-1-benzofuran-2-yl-(3-hydroxyphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide

C48H42N2O12S2 — CID 157114807

About N-[(R)-1-benzofuran-2-yl-(3-hydroxyphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide;N-[(S)-1-benzofuran-2-yl-(3-hydroxyphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide

N-[(R)-1-benzofuran-2-yl-(3-hydroxyphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide;N-[(S)-1-benzofuran-2-yl-(3-hydroxyphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide (PubChem CID 157114807) has the molecular formula C48H42N2O12S2 and a molecular weight of 903.00 g/mol. Its IUPAC name is N-[(R)-1-benzofuran-2-yl-(3-hydroxyphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide;N-[(S)-1-benzofuran-2-yl-(3-hydroxyphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide.

Molecular Properties

• Compound Name: N-[(R)-1-benzofuran-2-yl-(3-hydroxyphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide;N-[(S)-1-benzofuran-2-yl-(3-hydroxyphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
• PubChem CID: 157114807
• Molecular Formula: C48H42N2O12S2
• Molecular Weight: 903.00 g/mol
• Exact Mass: 902.22
• IUPAC Name: N-[(R)-1-benzofuran-2-yl-(3-hydroxyphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide;N-[(S)-1-benzofuran-2-yl-(3-hydroxyphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
• SMILES: O=S(=O)(N[C@@H](c1cccc(O)c1)c1cc2ccccc2o1)c1ccc2c(c1)OCCCO2.O=S(=O)(N[C@H](c1cccc(O)c1)c1cc2ccccc2o1)c1ccc2c(c1)OCCCO2
• InChI: InChI=1S/2C24H21NO6S/c2*26-18-7-3-6-17(13-18)24(23-14-16-5-1-2-8-20(16)31-23)25-32(27,28)19-9-10-21-22(15-19)30-12-4-11-29-21/h2*1-3,5-10,13-15,24-26H,4,11-12H2/t2*24-/m10/s1
• InChIKey: AHGQDWXRDFLNCY-STCDVQFJSA-N
• XLogP: 8.74
• TPSA: 196.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	903.00
LogP ≤ 5	8.74
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of N-[(R)-1-benzofuran-2-yl-(3-hydroxyphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide;N-[(S)-1-benzofuran-2-yl-(3-hydroxyphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?

The IUPAC name of N-[(R)-1-benzofuran-2-yl-(3-hydroxyphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide;N-[(S)-1-benzofuran-2-yl-(3-hydroxyphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide (CID 157114807) is N-[(R)-1-benzofuran-2-yl-(3-hydroxyphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide;N-[(S)-1-benzofuran-2-yl-(3-hydroxyphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide.

What is the SMILES notation for N-[(R)-1-benzofuran-2-yl-(3-hydroxyphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide;N-[(S)-1-benzofuran-2-yl-(3-hydroxyphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?

The canonical SMILES for N-[(R)-1-benzofuran-2-yl-(3-hydroxyphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide;N-[(S)-1-benzofuran-2-yl-(3-hydroxyphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide is O=S(=O)(N[C@@H](c1cccc(O)c1)c1cc2ccccc2o1)c1ccc2c(c1)OCCCO2.O=S(=O)(N[C@H](c1cccc(O)c1)c1cc2ccccc2o1)c1ccc2c(c1)OCCCO2.

What is the InChIKey of N-[(R)-1-benzofuran-2-yl-(3-hydroxyphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide;N-[(S)-1-benzofuran-2-yl-(3-hydroxyphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?

The InChIKey is AHGQDWXRDFLNCY-STCDVQFJSA-N. The full InChI is InChI=1S/2C24H21NO6S/c2*26-18-7-3-6-17(13-18)24(23-14-16-5-1-2-8-20(16)31-23)25-32(27,28)19-9-10-21-22(15-19)30-12-4-11-29-21/h2*1-3,5-10,13-15,24-26H,4,11-12H2/t2*24-/m10/s1.

What are the key properties of N-[(R)-1-benzofuran-2-yl-(3-hydroxyphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide;N-[(S)-1-benzofuran-2-yl-(3-hydroxyphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?

N-[(R)-1-benzofuran-2-yl-(3-hydroxyphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide;N-[(S)-1-benzofuran-2-yl-(3-hydroxyphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide has a molecular weight of 903.00 g/mol, XLogP of 8.74, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(R)-1-benzofuran-2-yl-(3-hydroxyphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide;N-[(S)-1-benzofuran-2-yl-(3-hydroxyphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide is sourced from PubChem (CID 157114807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).