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

C17H22N4O5S2 — CID 16622109

IUPAC2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(1-methylpyrazol-3-yl)-4-methylsulfanylbutanamide
SMILESCSCCC(NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)Nc1ccn(C)n1
InChIInChI=1S/C17H22N4O5S2/c1-21-7-5-16(19-21)18-17(22)13(6-10-27-2)20-28(23,24)12-3-4-14-15(11-12)26-9-8-25-14/h3-5,7,11,13,20H,6,8-10H2,1-2H3,(H,18,19,22)
InChIKeySNSVATNGMLHDOP-UHFFFAOYSA-N
MW426.52 g/mol
LogP1.23
Rot. Bonds8

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

2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(1-methylpyrazol-3-yl)-4-methylsulfanylbutanamide (PubChem CID 16622109) has the molecular formula C17H22N4O5S2 and a molecular weight of 426.52 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(1-methylpyrazol-3-yl)-4-methylsulfanylbutanamide.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(1-methylpyrazol-3-yl)-4-methylsulfanylbutanamide
PubChem CID16622109
Molecular FormulaC17H22N4O5S2
Molecular Weight426.52 g/mol
Exact Mass426.10
IUPAC Name2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(1-methylpyrazol-3-yl)-4-methylsulfanylbutanamide
SMILESCSCCC(NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)Nc1ccn(C)n1
InChIInChI=1S/C17H22N4O5S2/c1-21-7-5-16(19-21)18-17(22)13(6-10-27-2)20-28(23,24)12-3-4-14-15(11-12)26-9-8-25-14/h3-5,7,11,13,20H,6,8-10H2,1-2H3,(H,18,19,22)
InChIKeySNSVATNGMLHDOP-UHFFFAOYSA-N
XLogP1.23
TPSA111.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(1-methylpyrazol-3-yl)-4-methylsulfanylbutanamide with MolForge

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Related Compounds

(2S)-2-[(4-bromophenyl)sulfonylamino]-N-(1-methylpyrazol-3-yl)-4-methylsulfanylbutanamide
CID 31849756
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-4-methylsulfanylbutanoic acid
CID 3153126
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(3-methoxyphenyl)-4-methylsulfanylbutanamide
CID 24535948
N-(4-methylsulfanyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 4806782
(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-ylsulfonylamino)-N-[2-(4-fluorophenyl)ethyl]-4-methylsulfanylbutanamide
CID 4811481
N-[3-(2-amino-2-oxoethoxy)phenyl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-4-methylsulfanylbutanamide
CID 42939232
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)-N-[2-(4-methylphenoxy)ethyl]-4-methylsulfanylbutanamide
CID 24681326
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
6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(1-methylpyrazol-3-yl)hexanamide
CID 24627340
N-[1-[2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]-4-methylbenzenesulfonamide
CID 55455213

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(1-methylpyrazol-3-yl)-4-methylsulfanylbutanamide?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(1-methylpyrazol-3-yl)-4-methylsulfanylbutanamide (CID 16622109) is 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(1-methylpyrazol-3-yl)-4-methylsulfanylbutanamide.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(1-methylpyrazol-3-yl)-4-methylsulfanylbutanamide?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(1-methylpyrazol-3-yl)-4-methylsulfanylbutanamide is CSCCC(NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)Nc1ccn(C)n1.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(1-methylpyrazol-3-yl)-4-methylsulfanylbutanamide?
The InChIKey is SNSVATNGMLHDOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O5S2/c1-21-7-5-16(19-21)18-17(22)13(6-10-27-2)20-28(23,24)12-3-4-14-15(11-12)26-9-8-25-14/h3-5,7,11,13,20H,6,8-10H2,1-2H3,(H,18,19,22).
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(1-methylpyrazol-3-yl)-4-methylsulfanylbutanamide?
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(1-methylpyrazol-3-yl)-4-methylsulfanylbutanamide has a molecular weight of 426.52 g/mol, XLogP of 1.23, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(1-methylpyrazol-3-yl)-4-methylsulfanylbutanamide is sourced from PubChem (CID 16622109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).