N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]-1,3-benzodioxole-5-sulfonamide

C16H22N2O5S — CID 110348691

IUPACN-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]-1,3-benzodioxole-5-sulfonamide
SMILESCC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)OCO2)C(=O)N1CCCC1
InChIInChI=1S/C16H22N2O5S/c1-11(2)15(16(19)18-7-3-4-8-18)17-24(20,21)12-5-6-13-14(9-12)23-10-22-13/h5-6,9,11,15,17H,3-4,7-8,10H2,1-2H3/t15-/m0/s1
InChIKeyNJLIZMFTPDPTMZ-HNNXBMFYSA-N
MW354.43 g/mol
LogP1.34
Rot. Bonds5

About N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]-1,3-benzodioxole-5-sulfonamide

N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]-1,3-benzodioxole-5-sulfonamide (PubChem CID 110348691) has the molecular formula C16H22N2O5S and a molecular weight of 354.43 g/mol. Its IUPAC name is N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]-1,3-benzodioxole-5-sulfonamide.

Molecular Properties

Compound NameN-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]-1,3-benzodioxole-5-sulfonamide
PubChem CID110348691
Molecular FormulaC16H22N2O5S
Molecular Weight354.43 g/mol
Exact Mass354.12
IUPAC NameN-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]-1,3-benzodioxole-5-sulfonamide
SMILESCC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)OCO2)C(=O)N1CCCC1
InChIInChI=1S/C16H22N2O5S/c1-11(2)15(16(19)18-7-3-4-8-18)17-24(20,21)12-5-6-13-14(9-12)23-10-22-13/h5-6,9,11,15,17H,3-4,7-8,10H2,1-2H3/t15-/m0/s1
InChIKeyNJLIZMFTPDPTMZ-HNNXBMFYSA-N
XLogP1.34
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]-1,3-benzodioxole-5-sulfonamide with MolForge

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Related Compounds

4-methyl-N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]benzenesulfonamide
CID 27670347
N-[(2R)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-methyl-1-oxobutan-2-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 51968637
4-bromo-N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]benzenesulfonamide
CID 27670291
3-chloro-4-methyl-N-[(2S)-3-methyl-1-oxo-1-piperidin-1-ylbutan-2-yl]benzenesulfonamide
CID 110349136
(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-3-methylbutanoate
CID 7127753
1-[4-(1,3-benzodioxol-5-ylsulfonyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one
CID 110796917
N-(4-methylsulfanyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 4806782
N-[4-[[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]amino]phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 40927940
1-(1,3-benzodioxol-5-ylmethyl)-4-[(2R)-3-methyl-2-(sulfamoylamino)butanoyl]piperazine
CID 167946076
N-(1,3-benzodioxol-5-ylmethyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-ethyl-3-methylbutanamide
CID 55372217
(2S)-2-(1,3-benzodioxol-5-ylsulfonylamino)-2-phenyl-N-propan-2-ylacetamide
CID 110286688
(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylbutanamide
CID 35808455

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]-1,3-benzodioxole-5-sulfonamide?
The IUPAC name of N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]-1,3-benzodioxole-5-sulfonamide (CID 110348691) is N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]-1,3-benzodioxole-5-sulfonamide.
What is the SMILES notation for N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]-1,3-benzodioxole-5-sulfonamide?
The canonical SMILES for N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]-1,3-benzodioxole-5-sulfonamide is CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)OCO2)C(=O)N1CCCC1.
What is the InChIKey of N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]-1,3-benzodioxole-5-sulfonamide?
The InChIKey is NJLIZMFTPDPTMZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H22N2O5S/c1-11(2)15(16(19)18-7-3-4-8-18)17-24(20,21)12-5-6-13-14(9-12)23-10-22-13/h5-6,9,11,15,17H,3-4,7-8,10H2,1-2H3/t15-/m0/s1.
What are the key properties of N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]-1,3-benzodioxole-5-sulfonamide?
N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]-1,3-benzodioxole-5-sulfonamide has a molecular weight of 354.43 g/mol, XLogP of 1.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]-1,3-benzodioxole-5-sulfonamide is sourced from PubChem (CID 110348691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).