N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-(3,4-dimethyl-N-methylsulfonylanilino)butanamide

C22H28N2O5S — CID 133250522

IUPACN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-(3,4-dimethyl-N-methylsulfonylanilino)butanamide
SMILESCc1ccc(N(CCCC(=O)NCC2COc3ccccc3O2)S(C)(=O)=O)cc1C
InChIInChI=1S/C22H28N2O5S/c1-16-10-11-18(13-17(16)2)24(30(3,26)27)12-6-9-22(25)23-14-19-15-28-20-7-4-5-8-21(20)29-19/h4-5,7-8,10-11,13,19H,6,9,12,14-15H2,1-3H3,(H,23,25)
InChIKeyASWVEDGHARUQRY-UHFFFAOYSA-N
MW432.54 g/mol
LogP2.81
Rot. Bonds8

About N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-(3,4-dimethyl-N-methylsulfonylanilino)butanamide

N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-(3,4-dimethyl-N-methylsulfonylanilino)butanamide (PubChem CID 133250522) has the molecular formula C22H28N2O5S and a molecular weight of 432.54 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-(3,4-dimethyl-N-methylsulfonylanilino)butanamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-(3,4-dimethyl-N-methylsulfonylanilino)butanamide
PubChem CID133250522
Molecular FormulaC22H28N2O5S
Molecular Weight432.54 g/mol
Exact Mass432.17
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-(3,4-dimethyl-N-methylsulfonylanilino)butanamide
SMILESCc1ccc(N(CCCC(=O)NCC2COc3ccccc3O2)S(C)(=O)=O)cc1C
InChIInChI=1S/C22H28N2O5S/c1-16-10-11-18(13-17(16)2)24(30(3,26)27)12-6-9-22(25)23-14-19-15-28-20-7-4-5-8-21(20)29-19/h4-5,7-8,10-11,13,19H,6,9,12,14-15H2,1-3H3,(H,23,25)
InChIKeyASWVEDGHARUQRY-UHFFFAOYSA-N
XLogP2.81
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.54
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]butanamide
CID 100577711
4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)butanamide
CID 133250557
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-(4-ethyl-N-methylsulfonylanilino)butanamide
CID 100582568
4-(3-chloro-N-methylsulfonylanilino)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]butanamide
CID 100581382
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-(2,5-dimethyl-N-methylsulfonylanilino)butanamide
CID 133250564
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide
CID 100582546
2-[N-(benzenesulfonyl)-3,4-dimethylanilino]-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
CID 100574085
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-(2-ethoxy-N-methylsulfonylanilino)butanamide
CID 133250791
2-(3,4-difluoro-N-methylsulfonylanilino)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide
CID 133250500
2-(3,4-difluoro-N-methylsulfonylanilino)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
CID 125073074
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2,4,6-trimethyl-N-methylsulfonylanilino)acetamide
CID 100579289
2-(4-chloro-N-methylsulfonylanilino)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
CID 125075099

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-(3,4-dimethyl-N-methylsulfonylanilino)butanamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-(3,4-dimethyl-N-methylsulfonylanilino)butanamide (CID 133250522) is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-(3,4-dimethyl-N-methylsulfonylanilino)butanamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-(3,4-dimethyl-N-methylsulfonylanilino)butanamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-(3,4-dimethyl-N-methylsulfonylanilino)butanamide is Cc1ccc(N(CCCC(=O)NCC2COc3ccccc3O2)S(C)(=O)=O)cc1C.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-(3,4-dimethyl-N-methylsulfonylanilino)butanamide?
The InChIKey is ASWVEDGHARUQRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O5S/c1-16-10-11-18(13-17(16)2)24(30(3,26)27)12-6-9-22(25)23-14-19-15-28-20-7-4-5-8-21(20)29-19/h4-5,7-8,10-11,13,19H,6,9,12,14-15H2,1-3H3,(H,23,25).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-(3,4-dimethyl-N-methylsulfonylanilino)butanamide?
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-(3,4-dimethyl-N-methylsulfonylanilino)butanamide has a molecular weight of 432.54 g/mol, XLogP of 2.81, 8 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)-4-(3,4-dimethyl-N-methylsulfonylanilino)butanamide is sourced from PubChem (CID 133250522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).