2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide

C25H26N2O7S — CID 125076701

IUPAC2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
SMILESCOc1ccc(OC)c(N(CC(=O)NC[C@H]2COc3ccccc3O2)S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C25H26N2O7S/c1-31-18-12-13-22(32-2)21(14-18)27(35(29,30)20-8-4-3-5-9-20)16-25(28)26-15-19-17-33-23-10-6-7-11-24(23)34-19/h3-14,19H,15-17H2,1-2H3,(H,26,28)/t19-/m0/s1
InChIKeyXGFHQBLGXLOZGF-IBGZPJMESA-N
MW498.56 g/mol
LogP2.86
Rot. Bonds9

About 2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide

2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide (PubChem CID 125076701) has the molecular formula C25H26N2O7S and a molecular weight of 498.56 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
PubChem CID125076701
Molecular FormulaC25H26N2O7S
Molecular Weight498.56 g/mol
Exact Mass498.15
IUPAC Name2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
SMILESCOc1ccc(OC)c(N(CC(=O)NC[C@H]2COc3ccccc3O2)S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C25H26N2O7S/c1-31-18-12-13-22(32-2)21(14-18)27(35(29,30)20-8-4-3-5-9-20)16-25(28)26-15-19-17-33-23-10-6-7-11-24(23)34-19/h3-14,19H,15-17H2,1-2H3,(H,26,28)/t19-/m0/s1
InChIKeyXGFHQBLGXLOZGF-IBGZPJMESA-N
XLogP2.86
TPSA103.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.56
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
CID 125076823
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 133250337
2-[N-(benzenesulfonyl)-2,5-dimethylanilino]-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
CID 100574058
2-[N-(benzenesulfonyl)-2-ethylanilino]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
CID 125072567
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 100574680
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 125074015
2-[N-(benzenesulfonyl)-3,4-dimethylanilino]-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
CID 100574085
2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
CID 125073573
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(N-(4-ethoxyphenyl)sulfonylanilino)acetamide
CID 125071390
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetamide
CID 125074020
2-[N-(benzenesulfonyl)-3,5-dichloroanilino]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide
CID 133250297
2-(4-chloro-2,5-dimethoxy-N-methylsulfonylanilino)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
CID 100581819

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide (CID 125076701) is 2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide is COc1ccc(OC)c(N(CC(=O)NC[C@H]2COc3ccccc3O2)S(=O)(=O)c2ccccc2)c1.
What is the InChIKey of 2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide?
The InChIKey is XGFHQBLGXLOZGF-IBGZPJMESA-N. The full InChI is InChI=1S/C25H26N2O7S/c1-31-18-12-13-22(32-2)21(14-18)27(35(29,30)20-8-4-3-5-9-20)16-25(28)26-15-19-17-33-23-10-6-7-11-24(23)34-19/h3-14,19H,15-17H2,1-2H3,(H,26,28)/t19-/m0/s1.
What are the key properties of 2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide?
2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide has a molecular weight of 498.56 g/mol, XLogP of 2.86, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide is sourced from PubChem (CID 125076701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).