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

C26H28N2O5S — CID 133250417

IUPACN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)NCC2COc3ccccc3O2)c2cccc(C)c2C)cc1
InChIInChI=1S/C26H28N2O5S/c1-18-11-13-22(14-12-18)34(30,31)28(23-8-6-7-19(2)20(23)3)16-26(29)27-15-21-17-32-24-9-4-5-10-25(24)33-21/h4-14,21H,15-17H2,1-3H3,(H,27,29)
InChIKeyDWTIOMQDSGICAB-UHFFFAOYSA-N
MW480.59 g/mol
LogP3.76
Rot. Bonds7

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

N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetamide (PubChem CID 133250417) has the molecular formula C26H28N2O5S and a molecular weight of 480.59 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetamide
PubChem CID133250417
Molecular FormulaC26H28N2O5S
Molecular Weight480.59 g/mol
Exact Mass480.17
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)NCC2COc3ccccc3O2)c2cccc(C)c2C)cc1
InChIInChI=1S/C26H28N2O5S/c1-18-11-13-22(14-12-18)34(30,31)28(23-8-6-7-19(2)20(23)3)16-26(29)27-15-21-17-32-24-9-4-5-10-25(24)33-21/h4-14,21H,15-17H2,1-3H3,(H,27,29)
InChIKeyDWTIOMQDSGICAB-UHFFFAOYSA-N
XLogP3.76
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.59
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(2,3-dimethyl-N-methylsulfonylanilino)acetamide
CID 133250386
2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
CID 125071766
2-[N-(benzenesulfonyl)-2,5-dimethylanilino]-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
CID 100574058
2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
CID 100576422
2-(2,5-dichloro-N-(4-methylphenyl)sulfonylanilino)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide
CID 133250623
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-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
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 133250337

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetamide (CID 133250417) is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetamide is Cc1ccc(S(=O)(=O)N(CC(=O)NCC2COc3ccccc3O2)c2cccc(C)c2C)cc1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetamide?
The InChIKey is DWTIOMQDSGICAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O5S/c1-18-11-13-22(14-12-18)34(30,31)28(23-8-6-7-19(2)20(23)3)16-26(29)27-15-21-17-32-24-9-4-5-10-25(24)33-21/h4-14,21H,15-17H2,1-3H3,(H,27,29).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetamide?
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetamide has a molecular weight of 480.59 g/mol, XLogP of 3.76, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetamide is sourced from PubChem (CID 133250417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).