N-[(3-methoxy-2-pyridinyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide

C16H18N2O5S — CID 123164663

IUPACN-[(3-methoxy-2-pyridinyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
SMILESCOc1cccnc1CNS(=O)(=O)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C16H18N2O5S/c1-21-14-4-2-7-17-13(14)11-18-24(19,20)12-5-6-15-16(10-12)23-9-3-8-22-15/h2,4-7,10,18H,3,8-9,11H2,1H3
InChIKeyOYLOYUKNZIJDMO-UHFFFAOYSA-N
MW350.40 g/mol
LogP1.73
Rot. Bonds5

About N-[(3-methoxy-2-pyridinyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide

N-[(3-methoxy-2-pyridinyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide (PubChem CID 123164663) has the molecular formula C16H18N2O5S and a molecular weight of 350.40 g/mol. Its IUPAC name is N-[(3-methoxy-2-pyridinyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide.

Molecular Properties

Compound NameN-[(3-methoxy-2-pyridinyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
PubChem CID123164663
Molecular FormulaC16H18N2O5S
Molecular Weight350.40 g/mol
Exact Mass350.09
IUPAC NameN-[(3-methoxy-2-pyridinyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
SMILESCOc1cccnc1CNS(=O)(=O)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C16H18N2O5S/c1-21-14-4-2-7-17-13(14)11-18-24(19,20)12-5-6-15-16(10-12)23-9-3-8-22-15/h2,4-7,10,18H,3,8-9,11H2,1H3
InChIKeyOYLOYUKNZIJDMO-UHFFFAOYSA-N
XLogP1.73
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.40
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-methoxyphenyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 16836899
N-[(3,4-dimethoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 7510289
N-[(2-morpholin-4-yl-3-pyridinyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 35390284
N-[(4-methoxypyrimidin-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 167887858
N-[(6-methoxynaphthalen-2-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 46696307
N-[(2-methylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 9302037
N-[(2-ethoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 53281595
N-[[3-(furan-2-yl)pyrazin-2-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 121023153
N-[(4-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 811934
N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 31113519
N-[3-(dimethylamino)propyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 8716732
N-[(4-methyl-1,3-thiazol-2-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 47017076

Frequently Asked Questions

What is the IUPAC name of N-[(3-methoxy-2-pyridinyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?
The IUPAC name of N-[(3-methoxy-2-pyridinyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide (CID 123164663) is N-[(3-methoxy-2-pyridinyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide.
What is the SMILES notation for N-[(3-methoxy-2-pyridinyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?
The canonical SMILES for N-[(3-methoxy-2-pyridinyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide is COc1cccnc1CNS(=O)(=O)c1ccc2c(c1)OCCCO2.
What is the InChIKey of N-[(3-methoxy-2-pyridinyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?
The InChIKey is OYLOYUKNZIJDMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O5S/c1-21-14-4-2-7-17-13(14)11-18-24(19,20)12-5-6-15-16(10-12)23-9-3-8-22-15/h2,4-7,10,18H,3,8-9,11H2,1H3.
What are the key properties of N-[(3-methoxy-2-pyridinyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?
N-[(3-methoxy-2-pyridinyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide has a molecular weight of 350.40 g/mol, XLogP of 1.73, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methoxy-2-pyridinyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide is sourced from PubChem (CID 123164663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).