(2S)-1-methylsulfonyl-N-(3-pyridin-2-ylpropyl)pyrrolidine-2-carboxamide

C14H21N3O3S — CID 118792152

IUPAC(2S)-1-methylsulfonyl-N-(3-pyridin-2-ylpropyl)pyrrolidine-2-carboxamide
SMILESCS(=O)(=O)N1CCC[C@H]1C(=O)NCCCc1ccccn1
InChIInChI=1S/C14H21N3O3S/c1-21(19,20)17-11-5-8-13(17)14(18)16-10-4-7-12-6-2-3-9-15-12/h2-3,6,9,13H,4-5,7-8,10-11H2,1H3,(H,16,18)/t13-/m0/s1
InChIKeyAQZIEIRSYJSTGB-ZDUSSCGKSA-N
MW311.41 g/mol
LogP0.55
Rot. Bonds6

About (2S)-1-methylsulfonyl-N-(3-pyridin-2-ylpropyl)pyrrolidine-2-carboxamide

(2S)-1-methylsulfonyl-N-(3-pyridin-2-ylpropyl)pyrrolidine-2-carboxamide (PubChem CID 118792152) has the molecular formula C14H21N3O3S and a molecular weight of 311.41 g/mol. Its IUPAC name is (2S)-1-methylsulfonyl-N-(3-pyridin-2-ylpropyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-methylsulfonyl-N-(3-pyridin-2-ylpropyl)pyrrolidine-2-carboxamide
PubChem CID118792152
Molecular FormulaC14H21N3O3S
Molecular Weight311.41 g/mol
Exact Mass311.13
IUPAC Name(2S)-1-methylsulfonyl-N-(3-pyridin-2-ylpropyl)pyrrolidine-2-carboxamide
SMILESCS(=O)(=O)N1CCC[C@H]1C(=O)NCCCc1ccccn1
InChIInChI=1S/C14H21N3O3S/c1-21(19,20)17-11-5-8-13(17)14(18)16-10-4-7-12-6-2-3-9-15-12/h2-3,6,9,13H,4-5,7-8,10-11H2,1H3,(H,16,18)/t13-/m0/s1
InChIKeyAQZIEIRSYJSTGB-ZDUSSCGKSA-N
XLogP0.55
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-(4-methylphenyl)sulfonyl-N-(2-pyridin-2-ylethyl)pyrrolidine-2-carboxamide
CID 46652639
(2R)-1-methylsulfonyl-N-(2-phenylethyl)pyrrolidine-2-carboxamide
CID 39855260
1-methylsulfonyl-N-(2-quinolin-8-ylethyl)pyrrolidine-2-carboxamide
CID 53498297
(3R)-2-methylsulfonyl-N-(2-pyridin-2-ylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 99805158
1-methylsulfonyl-N-(3-pyrazol-1-ylpropyl)pyrrolidine-2-carboxamide
CID 47165617
(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(2-pyridin-2-ylethyl)pyrrolidine-2-carboxamide
CID 30261453
N-[2-(2-methoxyphenyl)ethyl]-1-methylsulfonylpyrrolidine-2-carboxamide
CID 51073763
(2S)-1-methylsulfonyl-N-(2-phenoxyethyl)piperidine-2-carboxamide
CID 33249875
(2S)-N-[2-(1,3-benzothiazol-2-yl)ethyl]-1-methylsulfonylpyrrolidine-2-carboxamide
CID 91771287
methyl 1-(2-pyridin-2-ylethylsulfonyl)pyrrolidine-2-carboxylate
CID 60865617
N-dodecyl-1-[1-(pyridin-2-ylmethyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
CID 67813933
1-cyclopentyl-3-(3-pyridin-2-ylpropyl)urea
CID 110661120

Frequently Asked Questions

What is the IUPAC name of (2S)-1-methylsulfonyl-N-(3-pyridin-2-ylpropyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-methylsulfonyl-N-(3-pyridin-2-ylpropyl)pyrrolidine-2-carboxamide (CID 118792152) is (2S)-1-methylsulfonyl-N-(3-pyridin-2-ylpropyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-methylsulfonyl-N-(3-pyridin-2-ylpropyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-methylsulfonyl-N-(3-pyridin-2-ylpropyl)pyrrolidine-2-carboxamide is CS(=O)(=O)N1CCC[C@H]1C(=O)NCCCc1ccccn1.
What is the InChIKey of (2S)-1-methylsulfonyl-N-(3-pyridin-2-ylpropyl)pyrrolidine-2-carboxamide?
The InChIKey is AQZIEIRSYJSTGB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H21N3O3S/c1-21(19,20)17-11-5-8-13(17)14(18)16-10-4-7-12-6-2-3-9-15-12/h2-3,6,9,13H,4-5,7-8,10-11H2,1H3,(H,16,18)/t13-/m0/s1.
What are the key properties of (2S)-1-methylsulfonyl-N-(3-pyridin-2-ylpropyl)pyrrolidine-2-carboxamide?
(2S)-1-methylsulfonyl-N-(3-pyridin-2-ylpropyl)pyrrolidine-2-carboxamide has a molecular weight of 311.41 g/mol, XLogP of 0.55, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-methylsulfonyl-N-(3-pyridin-2-ylpropyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 118792152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).