2-ethylsulfonyl-N-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methylacetamide

C15H23FN2O3S2 — CID 128966808

IUPAC2-ethylsulfonyl-N-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methylacetamide
SMILESCCS(=O)(=O)CC(=O)N(C)C[C@@H]1C[C@H](F)CN1Cc1cccs1
InChIInChI=1S/C15H23FN2O3S2/c1-3-23(20,21)11-15(19)17(2)9-13-7-12(16)8-18(13)10-14-5-4-6-22-14/h4-6,12-13H,3,7-11H2,1-2H3/t12-,13-/m0/s1
InChIKeyLYEXAIRTCMQBKM-STQMWFEESA-N
MW362.49 g/mol
LogP1.55
Rot. Bonds7

About 2-ethylsulfonyl-N-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methylacetamide

2-ethylsulfonyl-N-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methylacetamide (PubChem CID 128966808) has the molecular formula C15H23FN2O3S2 and a molecular weight of 362.49 g/mol. Its IUPAC name is 2-ethylsulfonyl-N-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methylacetamide.

Molecular Properties

Compound Name2-ethylsulfonyl-N-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methylacetamide
PubChem CID128966808
Molecular FormulaC15H23FN2O3S2
Molecular Weight362.49 g/mol
Exact Mass362.11
IUPAC Name2-ethylsulfonyl-N-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methylacetamide
SMILESCCS(=O)(=O)CC(=O)N(C)C[C@@H]1C[C@H](F)CN1Cc1cccs1
InChIInChI=1S/C15H23FN2O3S2/c1-3-23(20,21)11-15(19)17(2)9-13-7-12(16)8-18(13)10-14-5-4-6-22-14/h4-6,12-13H,3,7-11H2,1-2H3/t12-,13-/m0/s1
InChIKeyLYEXAIRTCMQBKM-STQMWFEESA-N
XLogP1.55
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.49
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfonyl-N-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methylacetamide?
The IUPAC name of 2-ethylsulfonyl-N-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methylacetamide (CID 128966808) is 2-ethylsulfonyl-N-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methylacetamide.
What is the SMILES notation for 2-ethylsulfonyl-N-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methylacetamide?
The canonical SMILES for 2-ethylsulfonyl-N-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methylacetamide is CCS(=O)(=O)CC(=O)N(C)C[C@@H]1C[C@H](F)CN1Cc1cccs1.
What is the InChIKey of 2-ethylsulfonyl-N-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methylacetamide?
The InChIKey is LYEXAIRTCMQBKM-STQMWFEESA-N. The full InChI is InChI=1S/C15H23FN2O3S2/c1-3-23(20,21)11-15(19)17(2)9-13-7-12(16)8-18(13)10-14-5-4-6-22-14/h4-6,12-13H,3,7-11H2,1-2H3/t12-,13-/m0/s1.
What are the key properties of 2-ethylsulfonyl-N-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methylacetamide?
2-ethylsulfonyl-N-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methylacetamide has a molecular weight of 362.49 g/mol, XLogP of 1.55, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfonyl-N-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methylacetamide is sourced from PubChem (CID 128966808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).