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

C24H21NO6S — CID 70818678

IUPACN-[(R)-1-benzofuran-2-yl-(3-hydroxyphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
SMILESO=S(=O)(N[C@H](c1cccc(O)c1)c1cc2ccccc2o1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C24H21NO6S/c26-18-7-3-6-17(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/h1-3,5-10,13-15,24-26H,4,11-12H2/t24-/m1/s1
InChIKeyGZMKZSUSPMVOSS-XMMPIXPASA-N
MW451.50 g/mol
LogP4.37
Rot. Bonds5

About N-[(R)-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 (PubChem CID 70818678) has the molecular formula C24H21NO6S and a molecular weight of 451.50 g/mol. Its IUPAC name is N-[(R)-1-benzofuran-2-yl-(3-hydroxyphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide.

Molecular Properties

Compound NameN-[(R)-1-benzofuran-2-yl-(3-hydroxyphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
PubChem CID70818678
Molecular FormulaC24H21NO6S
Molecular Weight451.50 g/mol
Exact Mass451.11
IUPAC NameN-[(R)-1-benzofuran-2-yl-(3-hydroxyphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
SMILESO=S(=O)(N[C@H](c1cccc(O)c1)c1cc2ccccc2o1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C24H21NO6S/c26-18-7-3-6-17(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/h1-3,5-10,13-15,24-26H,4,11-12H2/t24-/m1/s1
InChIKeyGZMKZSUSPMVOSS-XMMPIXPASA-N
XLogP4.37
TPSA98.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.50
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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-[(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
N-[(S)-1-benzofuran-2-yl-(2-chlorophenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 70818606
N-[(R)-(6-amino-2-pyridinyl)-(1-benzofuran-2-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 90195516
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-benzofuran-2-yl-(4-fluoro-2-methylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 66557135
N-[1,3-benzoxazol-2-yl(phenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 66555617
N-[(S)-phenyl(quinolin-2-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 90193251
N-[(3-methyl-1-benzofuran-2-yl)-(2-methylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 159505827
N-[(3-methyl-1-benzofuran-2-yl)-(2-methylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 66555435

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?
The IUPAC name of N-[(R)-1-benzofuran-2-yl-(3-hydroxyphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide (CID 70818678) is N-[(R)-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?
The canonical SMILES for N-[(R)-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.
What is the InChIKey of N-[(R)-1-benzofuran-2-yl-(3-hydroxyphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?
The InChIKey is GZMKZSUSPMVOSS-XMMPIXPASA-N. The full InChI is InChI=1S/C24H21NO6S/c26-18-7-3-6-17(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/h1-3,5-10,13-15,24-26H,4,11-12H2/t24-/m1/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-[(R)-1-benzofuran-2-yl-(3-hydroxyphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide has a molecular weight of 451.50 g/mol, XLogP of 4.37, 5 rotatable bonds, 2 hydrogen bond donors, and 6 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 is sourced from PubChem (CID 70818678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).