N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetamide

C26H28N2O7S — CID 133250337

IUPACN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
SMILESCOc1ccc(N(CC(=O)NCC2COc3ccccc3O2)S(=O)(=O)c2ccc(C)cc2)cc1OC
InChIInChI=1S/C26H28N2O7S/c1-18-8-11-21(12-9-18)36(30,31)28(19-10-13-22(32-2)25(14-19)33-3)16-26(29)27-15-20-17-34-23-6-4-5-7-24(23)35-20/h4-14,20H,15-17H2,1-3H3,(H,27,29)
InChIKeyHCMVAQANWJPBBZ-UHFFFAOYSA-N
MW512.58 g/mol
LogP3.16
Rot. Bonds9

About N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetamide

N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetamide (PubChem CID 133250337) has the molecular formula C26H28N2O7S and a molecular weight of 512.58 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
PubChem CID133250337
Molecular FormulaC26H28N2O7S
Molecular Weight512.58 g/mol
Exact Mass512.16
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
SMILESCOc1ccc(N(CC(=O)NCC2COc3ccccc3O2)S(=O)(=O)c2ccc(C)cc2)cc1OC
InChIInChI=1S/C26H28N2O7S/c1-18-8-11-21(12-9-18)36(30,31)28(19-10-13-22(32-2)25(14-19)33-3)16-26(29)27-15-20-17-34-23-6-4-5-7-24(23)35-20/h4-14,20H,15-17H2,1-3H3,(H,27,29)
InChIKeyHCMVAQANWJPBBZ-UHFFFAOYSA-N
XLogP3.16
TPSA103.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.58
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetamide
CID 125074020
2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
CID 100576422
2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
CID 125071766
2-[N-(benzenesulfonyl)-3,4-dimethylanilino]-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
CID 100574085
2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
CID 125076823
2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
CID 100574633
2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
CID 125075131
2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide
CID 133250326
2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
CID 125076701
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide
CID 100575494

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetamide (CID 133250337) is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetamide is COc1ccc(N(CC(=O)NCC2COc3ccccc3O2)S(=O)(=O)c2ccc(C)cc2)cc1OC.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetamide?
The InChIKey is HCMVAQANWJPBBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O7S/c1-18-8-11-21(12-9-18)36(30,31)28(19-10-13-22(32-2)25(14-19)33-3)16-26(29)27-15-20-17-34-23-6-4-5-7-24(23)35-20/h4-14,20H,15-17H2,1-3H3,(H,27,29).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetamide?
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetamide has a molecular weight of 512.58 g/mol, XLogP of 3.16, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetamide is sourced from PubChem (CID 133250337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).