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

C26H21NO5S — CID 88996301

IUPACN-[(R)-1-benzofuran-2-yl-(2-ethynylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
SMILESC#Cc1ccccc1[C@@H](NS(=O)(=O)c1ccc2c(c1)OCCCO2)c1cc2ccccc2o1
InChIInChI=1S/C26H21NO5S/c1-2-18-8-3-5-10-21(18)26(25-16-19-9-4-6-11-22(19)32-25)27-33(28,29)20-12-13-23-24(17-20)31-15-7-14-30-23/h1,3-6,8-13,16-17,26-27H,7,14-15H2/t26-/m1/s1
InChIKeyNFIJZHXUTBWBMN-AREMUKBSSA-N
MW459.52 g/mol
LogP4.64
Rot. Bonds5

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

N-[(R)-1-benzofuran-2-yl-(2-ethynylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide (PubChem CID 88996301) has the molecular formula C26H21NO5S and a molecular weight of 459.52 g/mol. Its IUPAC name is N-[(R)-1-benzofuran-2-yl-(2-ethynylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide.

Molecular Properties

Compound NameN-[(R)-1-benzofuran-2-yl-(2-ethynylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
PubChem CID88996301
Molecular FormulaC26H21NO5S
Molecular Weight459.52 g/mol
Exact Mass459.11
IUPAC NameN-[(R)-1-benzofuran-2-yl-(2-ethynylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
SMILESC#Cc1ccccc1[C@@H](NS(=O)(=O)c1ccc2c(c1)OCCCO2)c1cc2ccccc2o1
InChIInChI=1S/C26H21NO5S/c1-2-18-8-3-5-10-21(18)26(25-16-19-9-4-6-11-22(19)32-25)27-33(28,29)20-12-13-23-24(17-20)31-15-7-14-30-23/h1,3-6,8-13,16-17,26-27H,7,14-15H2/t26-/m1/s1
InChIKeyNFIJZHXUTBWBMN-AREMUKBSSA-N
XLogP4.64
TPSA77.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.52
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(R)-1-benzofuran-2-yl-(2-ethynylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?
The IUPAC name of N-[(R)-1-benzofuran-2-yl-(2-ethynylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide (CID 88996301) is N-[(R)-1-benzofuran-2-yl-(2-ethynylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide.
What is the SMILES notation for N-[(R)-1-benzofuran-2-yl-(2-ethynylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?
The canonical SMILES for N-[(R)-1-benzofuran-2-yl-(2-ethynylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide is C#Cc1ccccc1[C@@H](NS(=O)(=O)c1ccc2c(c1)OCCCO2)c1cc2ccccc2o1.
What is the InChIKey of N-[(R)-1-benzofuran-2-yl-(2-ethynylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?
The InChIKey is NFIJZHXUTBWBMN-AREMUKBSSA-N. The full InChI is InChI=1S/C26H21NO5S/c1-2-18-8-3-5-10-21(18)26(25-16-19-9-4-6-11-22(19)32-25)27-33(28,29)20-12-13-23-24(17-20)31-15-7-14-30-23/h1,3-6,8-13,16-17,26-27H,7,14-15H2/t26-/m1/s1.
What are the key properties of N-[(R)-1-benzofuran-2-yl-(2-ethynylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?
N-[(R)-1-benzofuran-2-yl-(2-ethynylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide has a molecular weight of 459.52 g/mol, XLogP of 4.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(R)-1-benzofuran-2-yl-(2-ethynylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide is sourced from PubChem (CID 88996301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).