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

C17H19NO4S — CID 9302037

IUPACN-[(2-methylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
SMILESCc1ccccc1CNS(=O)(=O)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C17H19NO4S/c1-13-5-2-3-6-14(13)12-18-23(19,20)15-7-8-16-17(11-15)22-10-4-9-21-16/h2-3,5-8,11,18H,4,9-10,12H2,1H3
InChIKeyBIEZPJDWVGGDMB-UHFFFAOYSA-N
MW333.41 g/mol
LogP2.63
Rot. Bonds4

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

N-[(2-methylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide (PubChem CID 9302037) has the molecular formula C17H19NO4S and a molecular weight of 333.41 g/mol. Its IUPAC name is N-[(2-methylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide.

Molecular Properties

Compound NameN-[(2-methylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
PubChem CID9302037
Molecular FormulaC17H19NO4S
Molecular Weight333.41 g/mol
Exact Mass333.10
IUPAC NameN-[(2-methylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
SMILESCc1ccccc1CNS(=O)(=O)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C17H19NO4S/c1-13-5-2-3-6-14(13)12-18-23(19,20)15-7-8-16-17(11-15)22-10-4-9-21-16/h2-3,5-8,11,18H,4,9-10,12H2,1H3
InChIKeyBIEZPJDWVGGDMB-UHFFFAOYSA-N
XLogP2.63
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2-propan-2-ylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 110671509
2-(1,3-benzodioxol-5-ylsulfonylamino)-N-[(2-methylphenyl)methyl]acetamide
CID 112992128
N-[(2-ethoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 53281595
N-[(1-methyl-2-oxo-3-pyridinyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 110730433
N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 9190592
N-[(2-morpholin-4-yl-3-pyridinyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 35390284
N-[(4-methyl-1,3-thiazol-2-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 47017076
N-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 801583
N-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 121123947
N'-[(2-fluorophenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonohydrazide
CID 155019251
N-[5-[(2-methylphenyl)methylamino]-2-pyridinyl]-1,3-benzodioxole-5-sulfonamide
CID 113026562
N-[(3-methoxy-2-pyridinyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 123164663

Frequently Asked Questions

What is the IUPAC name of N-[(2-methylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?
The IUPAC name of N-[(2-methylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide (CID 9302037) is N-[(2-methylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide.
What is the SMILES notation for N-[(2-methylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?
The canonical SMILES for N-[(2-methylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide is Cc1ccccc1CNS(=O)(=O)c1ccc2c(c1)OCCCO2.
What is the InChIKey of N-[(2-methylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?
The InChIKey is BIEZPJDWVGGDMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO4S/c1-13-5-2-3-6-14(13)12-18-23(19,20)15-7-8-16-17(11-15)22-10-4-9-21-16/h2-3,5-8,11,18H,4,9-10,12H2,1H3.
What are the key properties of N-[(2-methylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?
N-[(2-methylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide has a molecular weight of 333.41 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide is sourced from PubChem (CID 9302037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).