N-(4-methylsulfanyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

C17H24N2O5S2 — CID 4806782

IUPACN-(4-methylsulfanyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESCSCCC(NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)N1CCCC1
InChIInChI=1S/C17H24N2O5S2/c1-25-11-6-14(17(20)19-7-2-3-8-19)18-26(21,22)13-4-5-15-16(12-13)24-10-9-23-15/h4-5,12,14,18H,2-3,6-11H2,1H3
InChIKeyYHVKICIARQXZSE-UHFFFAOYSA-N
MW400.52 g/mol
LogP1.48
Rot. Bonds7

About N-(4-methylsulfanyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

N-(4-methylsulfanyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (PubChem CID 4806782) has the molecular formula C17H24N2O5S2 and a molecular weight of 400.52 g/mol. Its IUPAC name is N-(4-methylsulfanyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.

Molecular Properties

Compound NameN-(4-methylsulfanyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
PubChem CID4806782
Molecular FormulaC17H24N2O5S2
Molecular Weight400.52 g/mol
Exact Mass400.11
IUPAC NameN-(4-methylsulfanyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESCSCCC(NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)N1CCCC1
InChIInChI=1S/C17H24N2O5S2/c1-25-11-6-14(17(20)19-7-2-3-8-19)18-26(21,22)13-4-5-15-16(12-13)24-10-9-23-15/h4-5,12,14,18H,2-3,6-11H2,1H3
InChIKeyYHVKICIARQXZSE-UHFFFAOYSA-N
XLogP1.48
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-4-methylsulfanylbutanoic acid
CID 3153126
4-methyl-N-[(2S)-4-methylsulfanyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]benzenesulfonamide
CID 9462907
3-methyl-N-(4-methylsulfanyl-1-oxo-1-piperidin-1-ylbutan-2-yl)-2-oxo-1,3-benzoxazole-6-sulfonamide
CID 20873658
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(1-methylpyrazol-3-yl)-4-methylsulfanylbutanamide
CID 16622109
N-[1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]cyclopropanecarboxamide
CID 42956085
(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-[4-[[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]amino]phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 40927940
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(3-methoxyphenyl)-4-methylsulfanylbutanamide
CID 24535948
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanoic acid
CID 3796406
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[2-(4-methylphenoxy)ethyl]-4-methylsulfanylbutanamide
CID 24681326
1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-phenylpropanoyl]piperidine-3-carboxamide
CID 45356107

Frequently Asked Questions

What is the IUPAC name of N-(4-methylsulfanyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The IUPAC name of N-(4-methylsulfanyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (CID 4806782) is N-(4-methylsulfanyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.
What is the SMILES notation for N-(4-methylsulfanyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The canonical SMILES for N-(4-methylsulfanyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is CSCCC(NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)N1CCCC1.
What is the InChIKey of N-(4-methylsulfanyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The InChIKey is YHVKICIARQXZSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O5S2/c1-25-11-6-14(17(20)19-7-2-3-8-19)18-26(21,22)13-4-5-15-16(12-13)24-10-9-23-15/h4-5,12,14,18H,2-3,6-11H2,1H3.
What are the key properties of N-(4-methylsulfanyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
N-(4-methylsulfanyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide has a molecular weight of 400.52 g/mol, XLogP of 1.48, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylsulfanyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is sourced from PubChem (CID 4806782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).