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

C52H50N2O10S2 — CID 159505827

IUPACN-[(3-methyl-1-benzofuran-2-yl)-(2-methylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
SMILESCc1ccccc1C(NS(=O)(=O)c1ccc2c(c1)OCCCO2)c1oc2ccccc2c1C.Cc1ccccc1C(NS(=O)(=O)c1ccc2c(c1)OCCCO2)c1oc2ccccc2c1C
InChIInChI=1S/2C26H25NO5S/c2*1-17-8-3-4-9-20(17)25(26-18(2)21-10-5-6-11-22(21)32-26)27-33(28,29)19-12-13-23-24(16-19)31-15-7-14-30-23/h2*3-6,8-13,16,25,27H,7,14-15H2,1-2H3
InChIKeyLZYXZPMNINAIMY-UHFFFAOYSA-N
MW927.11 g/mol
LogP10.56
Rot. Bonds10

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

N-[(3-methyl-1-benzofuran-2-yl)-(2-methylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide (PubChem CID 159505827) has the molecular formula C52H50N2O10S2 and a molecular weight of 927.11 g/mol. Its IUPAC name is N-[(3-methyl-1-benzofuran-2-yl)-(2-methylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide.

Molecular Properties

Compound NameN-[(3-methyl-1-benzofuran-2-yl)-(2-methylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
PubChem CID159505827
Molecular FormulaC52H50N2O10S2
Molecular Weight927.11 g/mol
Exact Mass926.29
IUPAC NameN-[(3-methyl-1-benzofuran-2-yl)-(2-methylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
SMILESCc1ccccc1C(NS(=O)(=O)c1ccc2c(c1)OCCCO2)c1oc2ccccc2c1C.Cc1ccccc1C(NS(=O)(=O)c1ccc2c(c1)OCCCO2)c1oc2ccccc2c1C
InChIInChI=1S/2C26H25NO5S/c2*1-17-8-3-4-9-20(17)25(26-18(2)21-10-5-6-11-22(21)32-26)27-33(28,29)19-12-13-23-24(16-19)31-15-7-14-30-23/h2*3-6,8-13,16,25,27H,7,14-15H2,1-2H3
InChIKeyLZYXZPMNINAIMY-UHFFFAOYSA-N
XLogP10.56
TPSA155.54 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500927.11
LogP ≤ 510.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

N-[(3-methyl-1-benzofuran-2-yl)-(2-methylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 66555435
N-[(S)-1-benzofuran-2-yl-(2-methylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide;N-[(R)-1-benzofuran-2-yl-(2-methylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 160921799
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-3-methyl-N-[1-(3-methyl-1-benzofuran-2-yl)ethyl]butanamide
CID 55933173
N-[1-benzofuran-2-yl-(4-fluoro-2-methylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 66557135
N-[(S)-1-benzofuran-2-yl-(2-chlorophenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 70818606
N-[(R)-1-benzofuran-2-yl-(2-ethynylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 88996301
N-[(R)-1-benzofuran-2-yl-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 90188298
N-[1,3-benzoxazol-2-yl(phenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 66555617
N-[(R)-1-benzofuran-2-yl-(3-hydroxyphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 70818678
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
N-[1-benzofuran-2-yl(thiophen-3-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 159559322
N-(1-naphthalen-1-ylethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 46799948

Frequently Asked Questions

What is the IUPAC name of N-[(3-methyl-1-benzofuran-2-yl)-(2-methylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?
The IUPAC name of N-[(3-methyl-1-benzofuran-2-yl)-(2-methylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide (CID 159505827) is N-[(3-methyl-1-benzofuran-2-yl)-(2-methylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide.
What is the SMILES notation for N-[(3-methyl-1-benzofuran-2-yl)-(2-methylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?
The canonical SMILES for N-[(3-methyl-1-benzofuran-2-yl)-(2-methylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide is Cc1ccccc1C(NS(=O)(=O)c1ccc2c(c1)OCCCO2)c1oc2ccccc2c1C.Cc1ccccc1C(NS(=O)(=O)c1ccc2c(c1)OCCCO2)c1oc2ccccc2c1C.
What is the InChIKey of N-[(3-methyl-1-benzofuran-2-yl)-(2-methylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?
The InChIKey is LZYXZPMNINAIMY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C26H25NO5S/c2*1-17-8-3-4-9-20(17)25(26-18(2)21-10-5-6-11-22(21)32-26)27-33(28,29)19-12-13-23-24(16-19)31-15-7-14-30-23/h2*3-6,8-13,16,25,27H,7,14-15H2,1-2H3.
What are the key properties of N-[(3-methyl-1-benzofuran-2-yl)-(2-methylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?
N-[(3-methyl-1-benzofuran-2-yl)-(2-methylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide has a molecular weight of 927.11 g/mol, XLogP of 10.56, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methyl-1-benzofuran-2-yl)-(2-methylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide is sourced from PubChem (CID 159505827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).