2-[(3S,4S)-1-ethylsulfonyl-4-(pyridin-3-yloxymethyl)pyrrolidin-3-yl]pyridine

C17H21N3O3S — CID 110203302

IUPAC2-[(3S,4S)-1-ethylsulfonyl-4-(pyridin-3-yloxymethyl)pyrrolidin-3-yl]pyridine
SMILESCCS(=O)(=O)N1C[C@@H](COc2cccnc2)[C@H](c2ccccn2)C1
InChIInChI=1S/C17H21N3O3S/c1-2-24(21,22)20-11-14(13-23-15-6-5-8-18-10-15)16(12-20)17-7-3-4-9-19-17/h3-10,14,16H,2,11-13H2,1H3/t14-,16+/m0/s1
InChIKeyDTQVEXQZSHDTON-GOEBONIOSA-N
MW347.44 g/mol
LogP1.92
Rot. Bonds6

About 2-[(3S,4S)-1-ethylsulfonyl-4-(pyridin-3-yloxymethyl)pyrrolidin-3-yl]pyridine

2-[(3S,4S)-1-ethylsulfonyl-4-(pyridin-3-yloxymethyl)pyrrolidin-3-yl]pyridine (PubChem CID 110203302) has the molecular formula C17H21N3O3S and a molecular weight of 347.44 g/mol. Its IUPAC name is 2-[(3S,4S)-1-ethylsulfonyl-4-(pyridin-3-yloxymethyl)pyrrolidin-3-yl]pyridine.

Molecular Properties

Compound Name2-[(3S,4S)-1-ethylsulfonyl-4-(pyridin-3-yloxymethyl)pyrrolidin-3-yl]pyridine
PubChem CID110203302
Molecular FormulaC17H21N3O3S
Molecular Weight347.44 g/mol
Exact Mass347.13
IUPAC Name2-[(3S,4S)-1-ethylsulfonyl-4-(pyridin-3-yloxymethyl)pyrrolidin-3-yl]pyridine
SMILESCCS(=O)(=O)N1C[C@@H](COc2cccnc2)[C@H](c2ccccn2)C1
InChIInChI=1S/C17H21N3O3S/c1-2-24(21,22)20-11-14(13-23-15-6-5-8-18-10-15)16(12-20)17-7-3-4-9-19-17/h3-10,14,16H,2,11-13H2,1H3/t14-,16+/m0/s1
InChIKeyDTQVEXQZSHDTON-GOEBONIOSA-N
XLogP1.92
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-((S)-1-Methyl-pyrrolidin-2-ylmethoxy)-5-(2-pyridin-4-yl-ethyl)-pyridine
CID 10469925
5-(3-Pyridyl)-3-(1-methyl-2-(s)-pyrrolidinylmethoxy)pyridine
CID 15480241
4-(3-{4-[(S)-Cyclopentyl(Hydroxy)pyridin-2-Ylmethyl]piperidin-1-Yl}propoxy)benzenesulfonamide
CID 73010398
4-(3-(4-(Cyclopentyl(hydroxy)(pyridin-2-yl)methyl)piperidin-1-yl)propoxy)benzenesulfonamide
CID 71777749
US10155760, Example 65
CID 118429839
US10155760, Example 228
CID 118429881
US10689357, Example 42
CID 146236582
2-(4-Methylphenyl)-3-(pyridin-2-ylmethoxy)pyridine
CID 134817809
2-(4-Methoxyphenyl)-6-methyl-3-[(4-methyl-2-pyridinyl)methoxy]pyridine
CID 145981987
US10544120, Example 320
CID 135390131
US10544120, Example 324
CID 135390505
US11559538, Example 60
CID 149612185

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4S)-1-ethylsulfonyl-4-(pyridin-3-yloxymethyl)pyrrolidin-3-yl]pyridine?
The IUPAC name of 2-[(3S,4S)-1-ethylsulfonyl-4-(pyridin-3-yloxymethyl)pyrrolidin-3-yl]pyridine (CID 110203302) is 2-[(3S,4S)-1-ethylsulfonyl-4-(pyridin-3-yloxymethyl)pyrrolidin-3-yl]pyridine.
What is the SMILES notation for 2-[(3S,4S)-1-ethylsulfonyl-4-(pyridin-3-yloxymethyl)pyrrolidin-3-yl]pyridine?
The canonical SMILES for 2-[(3S,4S)-1-ethylsulfonyl-4-(pyridin-3-yloxymethyl)pyrrolidin-3-yl]pyridine is CCS(=O)(=O)N1C[C@@H](COc2cccnc2)[C@H](c2ccccn2)C1.
What is the InChIKey of 2-[(3S,4S)-1-ethylsulfonyl-4-(pyridin-3-yloxymethyl)pyrrolidin-3-yl]pyridine?
The InChIKey is DTQVEXQZSHDTON-GOEBONIOSA-N. The full InChI is InChI=1S/C17H21N3O3S/c1-2-24(21,22)20-11-14(13-23-15-6-5-8-18-10-15)16(12-20)17-7-3-4-9-19-17/h3-10,14,16H,2,11-13H2,1H3/t14-,16+/m0/s1.
What are the key properties of 2-[(3S,4S)-1-ethylsulfonyl-4-(pyridin-3-yloxymethyl)pyrrolidin-3-yl]pyridine?
2-[(3S,4S)-1-ethylsulfonyl-4-(pyridin-3-yloxymethyl)pyrrolidin-3-yl]pyridine has a molecular weight of 347.44 g/mol, XLogP of 1.92, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4S)-1-ethylsulfonyl-4-(pyridin-3-yloxymethyl)pyrrolidin-3-yl]pyridine is sourced from PubChem (CID 110203302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).