N-[(3R,5S)-5-(3,3-dimethylbut-1-ynyl)pyrrolidin-3-yl]ethanesulfonamide

C12H22N2O2S — CID 58790337

IUPACN-[(3R,5S)-5-(3,3-dimethylbut-1-ynyl)pyrrolidin-3-yl]ethanesulfonamide
SMILESCCS(=O)(=O)N[C@H]1CN[C@H](C#CC(C)(C)C)C1
InChIInChI=1S/C12H22N2O2S/c1-5-17(15,16)14-11-8-10(13-9-11)6-7-12(2,3)4/h10-11,13-14H,5,8-9H2,1-4H3/t10-,11-/m1/s1
InChIKeyQXWFPFZSJWNRMZ-GHMZBOCLSA-N
MW258.39 g/mol
LogP0.71
Rot. Bonds3

About N-[(3R,5S)-5-(3,3-dimethylbut-1-ynyl)pyrrolidin-3-yl]ethanesulfonamide

N-[(3R,5S)-5-(3,3-dimethylbut-1-ynyl)pyrrolidin-3-yl]ethanesulfonamide (PubChem CID 58790337) has the molecular formula C12H22N2O2S and a molecular weight of 258.39 g/mol. Its IUPAC name is N-[(3R,5S)-5-(3,3-dimethylbut-1-ynyl)pyrrolidin-3-yl]ethanesulfonamide.

Molecular Properties

Compound NameN-[(3R,5S)-5-(3,3-dimethylbut-1-ynyl)pyrrolidin-3-yl]ethanesulfonamide
PubChem CID58790337
Molecular FormulaC12H22N2O2S
Molecular Weight258.39 g/mol
Exact Mass258.14
IUPAC NameN-[(3R,5S)-5-(3,3-dimethylbut-1-ynyl)pyrrolidin-3-yl]ethanesulfonamide
SMILESCCS(=O)(=O)N[C@H]1CN[C@H](C#CC(C)(C)C)C1
InChIInChI=1S/C12H22N2O2S/c1-5-17(15,16)14-11-8-10(13-9-11)6-7-12(2,3)4/h10-11,13-14H,5,8-9H2,1-4H3/t10-,11-/m1/s1
InChIKeyQXWFPFZSJWNRMZ-GHMZBOCLSA-N
XLogP0.71
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.39
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(3R,5S)-5-(3,3-dimethylbut-1-ynyl)pyrrolidin-3-ol
CID 58790119
N-(6-azabicyclo[3.2.1]octan-3-yl)ethanesulfonamide
CID 165463570
N-(3-aminocyclobutyl)ethanesulfonamide
CID 43597857
N-[(3R)-pyrrolidin-3-yl]ethanesulfonamide
CID 79684935
N-[1-(2-methylbutan-2-yl)azetidin-3-yl]ethanesulfonamide
CID 130272394
N-[4-(2-methylbutan-2-yl)cyclohexyl]ethanesulfonamide
CID 22772497
N-(5-oxopyrrolidin-3-yl)ethanesulfonamide
CID 105056076
N-[(3S)-piperidin-3-yl]ethanesulfonamide;hydrochloride
CID 53256488
N-(3,4-dimethylcyclohexyl)ethanesulfonamide
CID 64748802
N-(2,2,6,6-tetramethylpiperidin-4-yl)ethanesulfonamide
CID 64592514
N-(azetidin-3-yl)-2,2-dimethylpropane-1-sulfonamide
CID 66186773
ethane;molecular hydrogen;N-piperidin-4-ylethanesulfonamide
CID 144690216

Frequently Asked Questions

What is the IUPAC name of N-[(3R,5S)-5-(3,3-dimethylbut-1-ynyl)pyrrolidin-3-yl]ethanesulfonamide?
The IUPAC name of N-[(3R,5S)-5-(3,3-dimethylbut-1-ynyl)pyrrolidin-3-yl]ethanesulfonamide (CID 58790337) is N-[(3R,5S)-5-(3,3-dimethylbut-1-ynyl)pyrrolidin-3-yl]ethanesulfonamide.
What is the SMILES notation for N-[(3R,5S)-5-(3,3-dimethylbut-1-ynyl)pyrrolidin-3-yl]ethanesulfonamide?
The canonical SMILES for N-[(3R,5S)-5-(3,3-dimethylbut-1-ynyl)pyrrolidin-3-yl]ethanesulfonamide is CCS(=O)(=O)N[C@H]1CN[C@H](C#CC(C)(C)C)C1.
What is the InChIKey of N-[(3R,5S)-5-(3,3-dimethylbut-1-ynyl)pyrrolidin-3-yl]ethanesulfonamide?
The InChIKey is QXWFPFZSJWNRMZ-GHMZBOCLSA-N. The full InChI is InChI=1S/C12H22N2O2S/c1-5-17(15,16)14-11-8-10(13-9-11)6-7-12(2,3)4/h10-11,13-14H,5,8-9H2,1-4H3/t10-,11-/m1/s1.
What are the key properties of N-[(3R,5S)-5-(3,3-dimethylbut-1-ynyl)pyrrolidin-3-yl]ethanesulfonamide?
N-[(3R,5S)-5-(3,3-dimethylbut-1-ynyl)pyrrolidin-3-yl]ethanesulfonamide has a molecular weight of 258.39 g/mol, XLogP of 0.71, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,5S)-5-(3,3-dimethylbut-1-ynyl)pyrrolidin-3-yl]ethanesulfonamide is sourced from PubChem (CID 58790337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).