2-[(3S)-1-ethylsulfonylpyrrolidin-3-yl]-1-(3-methoxypropyl)-5-methylimidazole

C14H25N3O3S — CID 164630735

IUPAC2-[(3S)-1-ethylsulfonylpyrrolidin-3-yl]-1-(3-methoxypropyl)-5-methylimidazole
SMILESCCS(=O)(=O)N1CC[C@H](c2ncc(C)n2CCCOC)C1
InChIInChI=1S/C14H25N3O3S/c1-4-21(18,19)16-8-6-13(11-16)14-15-10-12(2)17(14)7-5-9-20-3/h10,13H,4-9,11H2,1-3H3/t13-/m0/s1
InChIKeyUXANPDOZEWAJTP-ZDUSSCGKSA-N
MW315.44 g/mol
LogP1.37
Rot. Bonds7

About 2-[(3S)-1-ethylsulfonylpyrrolidin-3-yl]-1-(3-methoxypropyl)-5-methylimidazole

2-[(3S)-1-ethylsulfonylpyrrolidin-3-yl]-1-(3-methoxypropyl)-5-methylimidazole (PubChem CID 164630735) has the molecular formula C14H25N3O3S and a molecular weight of 315.44 g/mol. Its IUPAC name is 2-[(3S)-1-ethylsulfonylpyrrolidin-3-yl]-1-(3-methoxypropyl)-5-methylimidazole.

Molecular Properties

Compound Name2-[(3S)-1-ethylsulfonylpyrrolidin-3-yl]-1-(3-methoxypropyl)-5-methylimidazole
PubChem CID164630735
Molecular FormulaC14H25N3O3S
Molecular Weight315.44 g/mol
Exact Mass315.16
IUPAC Name2-[(3S)-1-ethylsulfonylpyrrolidin-3-yl]-1-(3-methoxypropyl)-5-methylimidazole
SMILESCCS(=O)(=O)N1CC[C@H](c2ncc(C)n2CCCOC)C1
InChIInChI=1S/C14H25N3O3S/c1-4-21(18,19)16-8-6-13(11-16)14-15-10-12(2)17(14)7-5-9-20-3/h10,13H,4-9,11H2,1-3H3/t13-/m0/s1
InChIKeyUXANPDOZEWAJTP-ZDUSSCGKSA-N
XLogP1.37
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.44
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-ethylsulfonylpyrrolidin-3-yl]-1-(3-methoxypropyl)-5-methylimidazole?
The IUPAC name of 2-[(3S)-1-ethylsulfonylpyrrolidin-3-yl]-1-(3-methoxypropyl)-5-methylimidazole (CID 164630735) is 2-[(3S)-1-ethylsulfonylpyrrolidin-3-yl]-1-(3-methoxypropyl)-5-methylimidazole.
What is the SMILES notation for 2-[(3S)-1-ethylsulfonylpyrrolidin-3-yl]-1-(3-methoxypropyl)-5-methylimidazole?
The canonical SMILES for 2-[(3S)-1-ethylsulfonylpyrrolidin-3-yl]-1-(3-methoxypropyl)-5-methylimidazole is CCS(=O)(=O)N1CC[C@H](c2ncc(C)n2CCCOC)C1.
What is the InChIKey of 2-[(3S)-1-ethylsulfonylpyrrolidin-3-yl]-1-(3-methoxypropyl)-5-methylimidazole?
The InChIKey is UXANPDOZEWAJTP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H25N3O3S/c1-4-21(18,19)16-8-6-13(11-16)14-15-10-12(2)17(14)7-5-9-20-3/h10,13H,4-9,11H2,1-3H3/t13-/m0/s1.
What are the key properties of 2-[(3S)-1-ethylsulfonylpyrrolidin-3-yl]-1-(3-methoxypropyl)-5-methylimidazole?
2-[(3S)-1-ethylsulfonylpyrrolidin-3-yl]-1-(3-methoxypropyl)-5-methylimidazole has a molecular weight of 315.44 g/mol, XLogP of 1.37, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-ethylsulfonylpyrrolidin-3-yl]-1-(3-methoxypropyl)-5-methylimidazole is sourced from PubChem (CID 164630735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).