(2R)-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1-propylsulfonylpyrrolidine-2-carboxamide

C17H24N2O5S — CID 95158838

IUPAC(2R)-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1-propylsulfonylpyrrolidine-2-carboxamide
SMILESCCCS(=O)(=O)N1CCC[C@@H]1C(=O)NCc1cccc2c1OCCO2
InChIInChI=1S/C17H24N2O5S/c1-2-11-25(21,22)19-8-4-6-14(19)17(20)18-12-13-5-3-7-15-16(13)24-10-9-23-15/h3,5,7,14H,2,4,6,8-12H2,1H3,(H,18,20)/t14-/m1/s1
InChIKeySAEAVPINHHKYBO-CQSZACIVSA-N
MW368.46 g/mol
LogP1.28
Rot. Bonds6

About (2R)-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1-propylsulfonylpyrrolidine-2-carboxamide

(2R)-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1-propylsulfonylpyrrolidine-2-carboxamide (PubChem CID 95158838) has the molecular formula C17H24N2O5S and a molecular weight of 368.46 g/mol. Its IUPAC name is (2R)-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1-propylsulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1-propylsulfonylpyrrolidine-2-carboxamide
PubChem CID95158838
Molecular FormulaC17H24N2O5S
Molecular Weight368.46 g/mol
Exact Mass368.14
IUPAC Name(2R)-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1-propylsulfonylpyrrolidine-2-carboxamide
SMILESCCCS(=O)(=O)N1CCC[C@@H]1C(=O)NCc1cccc2c1OCCO2
InChIInChI=1S/C17H24N2O5S/c1-2-11-25(21,22)19-8-4-6-14(19)17(20)18-12-13-5-3-7-15-16(13)24-10-9-23-15/h3,5,7,14H,2,4,6,8-12H2,1H3,(H,18,20)/t14-/m1/s1
InChIKeySAEAVPINHHKYBO-CQSZACIVSA-N
XLogP1.28
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2-chlorophenyl)methyl]-1-propylsulfonylpyrrolidine-2-carboxamide
CID 51240584
N-(1,3-benzodioxol-5-ylmethyl)-1-propylsulfonylpyrrolidine-2-carboxamide
CID 51240294
N-[[4-(dimethylamino)phenyl]methyl]-1-propylsulfonylpyrrolidine-2-carboxamide
CID 51241350
5-[[[(2R)-1-propylsulfonylpyrrolidine-2-carbonyl]amino]methyl]furan-2-carboxylic acid
CID 129465976
N-[(2-methoxy-3-pyridinyl)methyl]-1-propylsulfonylpiperidine-2-carboxamide
CID 55966193
N-(2,3-dimethylphenyl)-1-propylsulfonylpyrrolidine-2-carboxamide
CID 51240453
2-[[(1-propylsulfonylpyrrolidine-2-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 119245167
methyl N-[4-[[(1-propylsulfonylpyrrolidine-2-carbonyl)amino]methyl]phenyl]carbamate
CID 55880907
N'-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1-propylsulfonylpiperidine-2-carbohydrazide
CID 55966034
1-benzoyl-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 56579721
N-(2-aminoethyl)-1-propylsulfonylpyrrolidine-2-carboxamide
CID 119383139
N-[3-[[(1-propylsulfonylpyrrolidine-2-carbonyl)amino]methyl]phenyl]pyridine-4-carboxamide
CID 55903591

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1-propylsulfonylpyrrolidine-2-carboxamide?
The IUPAC name of (2R)-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1-propylsulfonylpyrrolidine-2-carboxamide (CID 95158838) is (2R)-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1-propylsulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1-propylsulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1-propylsulfonylpyrrolidine-2-carboxamide is CCCS(=O)(=O)N1CCC[C@@H]1C(=O)NCc1cccc2c1OCCO2.
What is the InChIKey of (2R)-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1-propylsulfonylpyrrolidine-2-carboxamide?
The InChIKey is SAEAVPINHHKYBO-CQSZACIVSA-N. The full InChI is InChI=1S/C17H24N2O5S/c1-2-11-25(21,22)19-8-4-6-14(19)17(20)18-12-13-5-3-7-15-16(13)24-10-9-23-15/h3,5,7,14H,2,4,6,8-12H2,1H3,(H,18,20)/t14-/m1/s1.
What are the key properties of (2R)-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1-propylsulfonylpyrrolidine-2-carboxamide?
(2R)-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1-propylsulfonylpyrrolidine-2-carboxamide has a molecular weight of 368.46 g/mol, XLogP of 1.28, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1-propylsulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 95158838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).