N-[(3S,4R)-1-(1,3-benzodioxole-5-carbonyl)-4-propylpyrrolidin-3-yl]methanesulfonamide

C16H22N2O5S — CID 70710992

IUPACN-[(3S,4R)-1-(1,3-benzodioxole-5-carbonyl)-4-propylpyrrolidin-3-yl]methanesulfonamide
SMILESCCC[C@@H]1CN(C(=O)c2ccc3c(c2)OCO3)C[C@H]1NS(C)(=O)=O
InChIInChI=1S/C16H22N2O5S/c1-3-4-12-8-18(9-13(12)17-24(2,20)21)16(19)11-5-6-14-15(7-11)23-10-22-14/h5-7,12-13,17H,3-4,8-10H2,1-2H3/t12-,13-/m1/s1
InChIKeyJILNSYIYHIITGZ-CHWSQXEVSA-N
MW354.43 g/mol
LogP1.21
Rot. Bonds5

About N-[(3S,4R)-1-(1,3-benzodioxole-5-carbonyl)-4-propylpyrrolidin-3-yl]methanesulfonamide

N-[(3S,4R)-1-(1,3-benzodioxole-5-carbonyl)-4-propylpyrrolidin-3-yl]methanesulfonamide (PubChem CID 70710992) has the molecular formula C16H22N2O5S and a molecular weight of 354.43 g/mol. Its IUPAC name is N-[(3S,4R)-1-(1,3-benzodioxole-5-carbonyl)-4-propylpyrrolidin-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(3S,4R)-1-(1,3-benzodioxole-5-carbonyl)-4-propylpyrrolidin-3-yl]methanesulfonamide
PubChem CID70710992
Molecular FormulaC16H22N2O5S
Molecular Weight354.43 g/mol
Exact Mass354.12
IUPAC NameN-[(3S,4R)-1-(1,3-benzodioxole-5-carbonyl)-4-propylpyrrolidin-3-yl]methanesulfonamide
SMILESCCC[C@@H]1CN(C(=O)c2ccc3c(c2)OCO3)C[C@H]1NS(C)(=O)=O
InChIInChI=1S/C16H22N2O5S/c1-3-4-12-8-18(9-13(12)17-24(2,20)21)16(19)11-5-6-14-15(7-11)23-10-22-14/h5-7,12-13,17H,3-4,8-10H2,1-2H3/t12-,13-/m1/s1
InChIKeyJILNSYIYHIITGZ-CHWSQXEVSA-N
XLogP1.21
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 ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3S,4R)-1-(2H-benzotriazole-5-carbonyl)-4-propylpyrrolidin-3-yl]methanesulfonamide
CID 70774223
N-[(3S,4R)-1-(furan-3-carbonyl)-4-propylpyrrolidin-3-yl]methanesulfonamide
CID 133134513
1,3-benzodioxol-5-yl-[3-ethyl-4-(methylamino)piperidin-1-yl]methanone
CID 114506350
1,3-benzodioxol-5-yl-(3-hydroxyazetidin-1-yl)methanone
CID 63107498
N-[[1-(1,3-benzodioxole-5-carbonyl)piperidin-3-yl]methyl]methanesulfonamide
CID 51079196
1,3-benzodioxol-5-yl-(2-ethylmorpholin-4-yl)methanone
CID 43070650
1,3-benzodioxol-5-yl-[(3S,4S)-3-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 133109841
1-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]butan-1-one
CID 36869549
1,3-benzodioxol-5-yl-[4-(ethylaminomethyl)piperidin-1-yl]methanone
CID 80546008
1,3-benzodioxol-5-yl-[3-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-1-yl]methanone
CID 91921413
N-[[(7R)-5-(1,3-benzodioxole-5-carbonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-7-yl]methyl]methanesulfonamide
CID 124781960
3-[(3S,4R)-1-(1,3-benzodioxole-5-carbonyl)-4-propan-2-ylpyrrolidin-3-yl]-1,1-dimethylurea
CID 72845206

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-1-(1,3-benzodioxole-5-carbonyl)-4-propylpyrrolidin-3-yl]methanesulfonamide?
The IUPAC name of N-[(3S,4R)-1-(1,3-benzodioxole-5-carbonyl)-4-propylpyrrolidin-3-yl]methanesulfonamide (CID 70710992) is N-[(3S,4R)-1-(1,3-benzodioxole-5-carbonyl)-4-propylpyrrolidin-3-yl]methanesulfonamide.
What is the SMILES notation for N-[(3S,4R)-1-(1,3-benzodioxole-5-carbonyl)-4-propylpyrrolidin-3-yl]methanesulfonamide?
The canonical SMILES for N-[(3S,4R)-1-(1,3-benzodioxole-5-carbonyl)-4-propylpyrrolidin-3-yl]methanesulfonamide is CCC[C@@H]1CN(C(=O)c2ccc3c(c2)OCO3)C[C@H]1NS(C)(=O)=O.
What is the InChIKey of N-[(3S,4R)-1-(1,3-benzodioxole-5-carbonyl)-4-propylpyrrolidin-3-yl]methanesulfonamide?
The InChIKey is JILNSYIYHIITGZ-CHWSQXEVSA-N. The full InChI is InChI=1S/C16H22N2O5S/c1-3-4-12-8-18(9-13(12)17-24(2,20)21)16(19)11-5-6-14-15(7-11)23-10-22-14/h5-7,12-13,17H,3-4,8-10H2,1-2H3/t12-,13-/m1/s1.
What are the key properties of N-[(3S,4R)-1-(1,3-benzodioxole-5-carbonyl)-4-propylpyrrolidin-3-yl]methanesulfonamide?
N-[(3S,4R)-1-(1,3-benzodioxole-5-carbonyl)-4-propylpyrrolidin-3-yl]methanesulfonamide has a molecular weight of 354.43 g/mol, XLogP of 1.21, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-1-(1,3-benzodioxole-5-carbonyl)-4-propylpyrrolidin-3-yl]methanesulfonamide is sourced from PubChem (CID 70710992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).