N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3-methyl-N-methylsulfonylanilino)butanamide

C20H24N2O5S — CID 6498959

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3-methyl-N-methylsulfonylanilino)butanamide
SMILESCc1cccc(N(CCCC(=O)Nc2ccc3c(c2)OCCO3)S(C)(=O)=O)c1
InChIInChI=1S/C20H24N2O5S/c1-15-5-3-6-17(13-15)22(28(2,24)25)10-4-7-20(23)21-16-8-9-18-19(14-16)27-12-11-26-18/h3,5-6,8-9,13-14H,4,7,10-12H2,1-2H3,(H,21,23)
InChIKeyULSHUZQQGIRNBR-UHFFFAOYSA-N
MW404.49 g/mol
LogP2.95
Rot. Bonds7

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3-methyl-N-methylsulfonylanilino)butanamide

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3-methyl-N-methylsulfonylanilino)butanamide (PubChem CID 6498959) has the molecular formula C20H24N2O5S and a molecular weight of 404.49 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3-methyl-N-methylsulfonylanilino)butanamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3-methyl-N-methylsulfonylanilino)butanamide
PubChem CID6498959
Molecular FormulaC20H24N2O5S
Molecular Weight404.49 g/mol
Exact Mass404.14
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3-methyl-N-methylsulfonylanilino)butanamide
SMILESCc1cccc(N(CCCC(=O)Nc2ccc3c(c2)OCCO3)S(C)(=O)=O)c1
InChIInChI=1S/C20H24N2O5S/c1-15-5-3-6-17(13-15)22(28(2,24)25)10-4-7-20(23)21-16-8-9-18-19(14-16)27-12-11-26-18/h3,5-6,8-9,13-14H,4,7,10-12H2,1-2H3,(H,21,23)
InChIKeyULSHUZQQGIRNBR-UHFFFAOYSA-N
XLogP2.95
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzodioxol-5-yl)-3-(3-methyl-N-methylsulfonylanilino)propanamide
CID 113141853
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-methyl-N-methylsulfonylanilino)acetamide
CID 1075752
4-(3-methyl-N-methylsulfonylanilino)-N-(4-propan-2-ylphenyl)butanamide
CID 9173735
4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-(2,3-dimethylphenyl)butanamide
CID 53287609
4-(3-methyl-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylphenyl)butanamide
CID 100506301
4-(3-methyl-N-methylsulfonylanilino)-N-(3-propan-2-yloxyphenyl)butanamide
CID 9180922
3-(3-methyl-N-methylsulfonylanilino)-N-(4-methylphenyl)propanamide
CID 113141799
4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-methylbutanamide
CID 53287608
ethyl 2-chloro-4-[4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanoylamino]benzoate
CID 100665397
N-(1,3-benzodioxol-5-yl)-3-(N-methylsulfonylanilino)propanamide
CID 113141566
N-[4-(azepan-1-ylsulfonyl)phenyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanamide
CID 100593463
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-methylphenyl)propanamide
CID 51276703

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3-methyl-N-methylsulfonylanilino)butanamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3-methyl-N-methylsulfonylanilino)butanamide (CID 6498959) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3-methyl-N-methylsulfonylanilino)butanamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3-methyl-N-methylsulfonylanilino)butanamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3-methyl-N-methylsulfonylanilino)butanamide is Cc1cccc(N(CCCC(=O)Nc2ccc3c(c2)OCCO3)S(C)(=O)=O)c1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3-methyl-N-methylsulfonylanilino)butanamide?
The InChIKey is ULSHUZQQGIRNBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O5S/c1-15-5-3-6-17(13-15)22(28(2,24)25)10-4-7-20(23)21-16-8-9-18-19(14-16)27-12-11-26-18/h3,5-6,8-9,13-14H,4,7,10-12H2,1-2H3,(H,21,23).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3-methyl-N-methylsulfonylanilino)butanamide?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3-methyl-N-methylsulfonylanilino)butanamide has a molecular weight of 404.49 g/mol, XLogP of 2.95, 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-6-yl)-4-(3-methyl-N-methylsulfonylanilino)butanamide is sourced from PubChem (CID 6498959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).