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

C26H25NO5S — CID 66555435

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
InChIInChI=1S/C26H25NO5S/c1-17-8-3-4-9-20(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/h3-6,8-13,16,25,27H,7,14-15H2,1-2H3
InChIKeyZQWCINCYGMDMJM-UHFFFAOYSA-N
MW463.56 g/mol
LogP5.28
Rot. Bonds5

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 66555435) has the molecular formula C26H25NO5S and a molecular weight of 463.56 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 CID66555435
Molecular FormulaC26H25NO5S
Molecular Weight463.56 g/mol
Exact Mass463.15
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
InChIInChI=1S/C26H25NO5S/c1-17-8-3-4-9-20(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/h3-6,8-13,16,25,27H,7,14-15H2,1-2H3
InChIKeyZQWCINCYGMDMJM-UHFFFAOYSA-N
XLogP5.28
TPSA77.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.56
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3-methyl-1-benzofuran-2-yl)-(2-methylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 159505827
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 66555435) 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.
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 ZQWCINCYGMDMJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25NO5S/c1-17-8-3-4-9-20(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/h3-6,8-13,16,25,27H,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 463.56 g/mol, XLogP of 5.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 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 66555435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).