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

C14H21FN2O3S2 — CID 128974769

IUPACN-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyl-2-methylsulfonylacetamide
SMILESCN(C[C@@H]1C[C@H](F)CN1Cc1cccs1)C(=O)CS(C)(=O)=O
InChIInChI=1S/C14H21FN2O3S2/c1-16(14(18)10-22(2,19)20)8-12-6-11(15)7-17(12)9-13-4-3-5-21-13/h3-5,11-12H,6-10H2,1-2H3/t11-,12-/m0/s1
InChIKeyYLZXFXFUWXZPEC-RYUDHWBXSA-N
MW348.47 g/mol
LogP1.16
Rot. Bonds6

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

N-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyl-2-methylsulfonylacetamide (PubChem CID 128974769) has the molecular formula C14H21FN2O3S2 and a molecular weight of 348.47 g/mol. Its IUPAC name is N-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyl-2-methylsulfonylacetamide.

Molecular Properties

Compound NameN-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyl-2-methylsulfonylacetamide
PubChem CID128974769
Molecular FormulaC14H21FN2O3S2
Molecular Weight348.47 g/mol
Exact Mass348.10
IUPAC NameN-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyl-2-methylsulfonylacetamide
SMILESCN(C[C@@H]1C[C@H](F)CN1Cc1cccs1)C(=O)CS(C)(=O)=O
InChIInChI=1S/C14H21FN2O3S2/c1-16(14(18)10-22(2,19)20)8-12-6-11(15)7-17(12)9-13-4-3-5-21-13/h3-5,11-12H,6-10H2,1-2H3/t11-,12-/m0/s1
InChIKeyYLZXFXFUWXZPEC-RYUDHWBXSA-N
XLogP1.16
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.47
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-chloro-N-(1,1-dioxo-1lambda6-thiolan-3-yl)-N-[(thiophen-2-yl)methyl]acetamide
CID 4962388
N-(1,1-dioxothiolan-3-yl)-N-ethylthiophene-2-carboxamide
CID 18573629
N~1~-(thien-2-ylmethyl)-N~2~-(thien-2-ylsulfonyl)methioninamide
CID 3244465
1-[4-(3-Fluorophenyl)sulfonylpiperazin-1-yl]-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
CID 16325898
N,N-dimethyl-5-oxo-1-(2-thienylmethyl)-2-pyrrolidinecarboxamide
CID 3811771
N-(1,1-dioxidotetrahydrothiophen-3-yl)-N-isobutylthiophene-2-carboxamide
CID 16268822
1-[4-(Benzenesulfonyl)piperazin-1-yl]-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
CID 16300670
4-Thiazolidinone, 3,3'-(1,2-ethanediyl)bis(2-(2-thienyl)-, 1,1,1',1'-tetroxide, (R*,R*)-(+-)-
CID 3076480
4-Thiazolidinone, 3,3'-(1,2-ethanediyl)bis(2-(2-thienyl)-, 1,1,1',1'-tetroxide, (R*,S*)-
CID 3076481
4-Thiazolidinone, 3,3'-(1,2-ethanediyl)bis(2-(5-methyl-2-thienyl)-, 1,1,1',1'-tetroxide, (R*,R*)-(+-)-
CID 3076482
4-Thiazolidinone, 3,3'-(1,2-ethanediyl)bis(2-(5-methyl-2-thienyl)-, 1,1,1',1'-tetroxide, (R*,S*)-
CID 3076487
N-(1,1-dioxothiolan-3-yl)-N-methylthiophene-2-carboxamide
CID 3148573

Frequently Asked Questions

What is the IUPAC name of N-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyl-2-methylsulfonylacetamide?
The IUPAC name of N-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyl-2-methylsulfonylacetamide (CID 128974769) is N-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyl-2-methylsulfonylacetamide.
What is the SMILES notation for N-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyl-2-methylsulfonylacetamide?
The canonical SMILES for N-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyl-2-methylsulfonylacetamide is CN(C[C@@H]1C[C@H](F)CN1Cc1cccs1)C(=O)CS(C)(=O)=O.
What is the InChIKey of N-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyl-2-methylsulfonylacetamide?
The InChIKey is YLZXFXFUWXZPEC-RYUDHWBXSA-N. The full InChI is InChI=1S/C14H21FN2O3S2/c1-16(14(18)10-22(2,19)20)8-12-6-11(15)7-17(12)9-13-4-3-5-21-13/h3-5,11-12H,6-10H2,1-2H3/t11-,12-/m0/s1.
What are the key properties of N-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyl-2-methylsulfonylacetamide?
N-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyl-2-methylsulfonylacetamide has a molecular weight of 348.47 g/mol, XLogP of 1.16, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyl-2-methylsulfonylacetamide is sourced from PubChem (CID 128974769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).