2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(3-methoxyphenyl)-4-methylsulfanylbutanamide

C20H24N2O6S2 — CID 24535948

IUPAC2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(3-methoxyphenyl)-4-methylsulfanylbutanamide
SMILESCOc1cccc(NC(=O)C(CCSC)NS(=O)(=O)c2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C20H24N2O6S2/c1-26-15-5-3-4-14(12-15)21-20(23)17(8-11-29-2)22-30(24,25)16-6-7-18-19(13-16)28-10-9-27-18/h3-7,12-13,17,22H,8-11H2,1-2H3,(H,21,23)
InChIKeyWQAOZHAGUZPBTG-UHFFFAOYSA-N
MW452.55 g/mol
LogP2.51
Rot. Bonds9

About 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(3-methoxyphenyl)-4-methylsulfanylbutanamide

2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(3-methoxyphenyl)-4-methylsulfanylbutanamide (PubChem CID 24535948) has the molecular formula C20H24N2O6S2 and a molecular weight of 452.55 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(3-methoxyphenyl)-4-methylsulfanylbutanamide.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(3-methoxyphenyl)-4-methylsulfanylbutanamide
PubChem CID24535948
Molecular FormulaC20H24N2O6S2
Molecular Weight452.55 g/mol
Exact Mass452.11
IUPAC Name2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(3-methoxyphenyl)-4-methylsulfanylbutanamide
SMILESCOc1cccc(NC(=O)C(CCSC)NS(=O)(=O)c2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C20H24N2O6S2/c1-26-15-5-3-4-14(12-15)21-20(23)17(8-11-29-2)22-30(24,25)16-6-7-18-19(13-16)28-10-9-27-18/h3-7,12-13,17,22H,8-11H2,1-2H3,(H,21,23)
InChIKeyWQAOZHAGUZPBTG-UHFFFAOYSA-N
XLogP2.51
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.55
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[3-(2-amino-2-oxoethoxy)phenyl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-4-methylsulfanylbutanamide
CID 42939232
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-4-methylsulfanylbutanoic acid
CID 3153126
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(1-methylpyrazol-3-yl)-4-methylsulfanylbutanamide
CID 16622109
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[2-(4-methylphenoxy)ethyl]-4-methylsulfanylbutanamide
CID 24681326
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[2-(4-fluorophenyl)ethyl]-4-methylsulfanylbutanamide
CID 4811481
N-(4-methylsulfanyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 4806782
[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-(benzenesulfonamido)-4-methylsulfanylbutanoate
CID 55323915
(2S)-N-[2-(4-chlorophenyl)ethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-4-methylsulfanylbutanamide
CID 41093609
2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(methyl)amino]-N-(3-methoxyphenyl)acetamide
CID 7510070
2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanyl-N-[3-(oxolan-2-ylmethoxy)phenyl]butanamide
CID 43057833
N-[4-methylsulfanyl-1-oxo-1-[2-(pyrazine-2-carbonyl)hydrazinyl]butan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 22109191
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-4-methylsulfanyl-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)butanamide
CID 42928602

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(3-methoxyphenyl)-4-methylsulfanylbutanamide?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(3-methoxyphenyl)-4-methylsulfanylbutanamide (CID 24535948) is 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(3-methoxyphenyl)-4-methylsulfanylbutanamide.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(3-methoxyphenyl)-4-methylsulfanylbutanamide?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(3-methoxyphenyl)-4-methylsulfanylbutanamide is COc1cccc(NC(=O)C(CCSC)NS(=O)(=O)c2ccc3c(c2)OCCO3)c1.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(3-methoxyphenyl)-4-methylsulfanylbutanamide?
The InChIKey is WQAOZHAGUZPBTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O6S2/c1-26-15-5-3-4-14(12-15)21-20(23)17(8-11-29-2)22-30(24,25)16-6-7-18-19(13-16)28-10-9-27-18/h3-7,12-13,17,22H,8-11H2,1-2H3,(H,21,23).
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(3-methoxyphenyl)-4-methylsulfanylbutanamide?
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(3-methoxyphenyl)-4-methylsulfanylbutanamide has a molecular weight of 452.55 g/mol, XLogP of 2.51, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(3-methoxyphenyl)-4-methylsulfanylbutanamide is sourced from PubChem (CID 24535948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).