N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-(4-ethyl-N-methylsulfonylanilino)butanamide

C22H28N2O5S — CID 100582568

IUPACN-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-(4-ethyl-N-methylsulfonylanilino)butanamide
SMILESCCc1ccc(N(CCCC(=O)NC[C@@H]2COc3ccccc3O2)S(C)(=O)=O)cc1
InChIInChI=1S/C22H28N2O5S/c1-3-17-10-12-18(13-11-17)24(30(2,26)27)14-6-9-22(25)23-15-19-16-28-20-7-4-5-8-21(20)29-19/h4-5,7-8,10-13,19H,3,6,9,14-16H2,1-2H3,(H,23,25)/t19-/m1/s1
InChIKeyLFBHJXPFGZWINA-LJQANCHMSA-N
MW432.54 g/mol
LogP2.75
Rot. Bonds9

About N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-(4-ethyl-N-methylsulfonylanilino)butanamide

N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-(4-ethyl-N-methylsulfonylanilino)butanamide (PubChem CID 100582568) has the molecular formula C22H28N2O5S and a molecular weight of 432.54 g/mol. Its IUPAC name is N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-(4-ethyl-N-methylsulfonylanilino)butanamide.

Molecular Properties

Compound NameN-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-(4-ethyl-N-methylsulfonylanilino)butanamide
PubChem CID100582568
Molecular FormulaC22H28N2O5S
Molecular Weight432.54 g/mol
Exact Mass432.17
IUPAC NameN-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-(4-ethyl-N-methylsulfonylanilino)butanamide
SMILESCCc1ccc(N(CCCC(=O)NC[C@@H]2COc3ccccc3O2)S(C)(=O)=O)cc1
InChIInChI=1S/C22H28N2O5S/c1-3-17-10-12-18(13-11-17)24(30(2,26)27)14-6-9-22(25)23-15-19-16-28-20-7-4-5-8-21(20)29-19/h4-5,7-8,10-13,19H,3,6,9,14-16H2,1-2H3,(H,23,25)/t19-/m1/s1
InChIKeyLFBHJXPFGZWINA-LJQANCHMSA-N
XLogP2.75
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.54
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-(4-ethyl-N-methylsulfonylanilino)butanamide with MolForge

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-(3,4-dimethyl-N-methylsulfonylanilino)butanamide
CID 133250522
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
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-ethoxy-N-methylsulfonylanilino)butanamide
CID 133250791
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide
CID 100582546
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-(2,5-dimethyl-N-methylsulfonylanilino)butanamide
CID 133250564
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(4-ethylphenyl)acetamide
CID 100583739
2-(4-chloro-N-methylsulfonylanilino)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
CID 125075099
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide
CID 7334544
2-(3,4-difluoro-N-methylsulfonylanilino)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
CID 125073074
2-(3,4-difluoro-N-methylsulfonylanilino)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide
CID 133250500

Frequently Asked Questions

What is the IUPAC name of N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-(4-ethyl-N-methylsulfonylanilino)butanamide?
The IUPAC name of N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-(4-ethyl-N-methylsulfonylanilino)butanamide (CID 100582568) is N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-(4-ethyl-N-methylsulfonylanilino)butanamide.
What is the SMILES notation for N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-(4-ethyl-N-methylsulfonylanilino)butanamide?
The canonical SMILES for N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-(4-ethyl-N-methylsulfonylanilino)butanamide is CCc1ccc(N(CCCC(=O)NC[C@@H]2COc3ccccc3O2)S(C)(=O)=O)cc1.
What is the InChIKey of N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-(4-ethyl-N-methylsulfonylanilino)butanamide?
The InChIKey is LFBHJXPFGZWINA-LJQANCHMSA-N. The full InChI is InChI=1S/C22H28N2O5S/c1-3-17-10-12-18(13-11-17)24(30(2,26)27)14-6-9-22(25)23-15-19-16-28-20-7-4-5-8-21(20)29-19/h4-5,7-8,10-13,19H,3,6,9,14-16H2,1-2H3,(H,23,25)/t19-/m1/s1.
What are the key properties of N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-(4-ethyl-N-methylsulfonylanilino)butanamide?
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-(4-ethyl-N-methylsulfonylanilino)butanamide has a molecular weight of 432.54 g/mol, XLogP of 2.75, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-(4-ethyl-N-methylsulfonylanilino)butanamide is sourced from PubChem (CID 100582568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).