N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methylcyclopropanesulfonamide

C13H20FN3O2S2 — CID 122140061

IUPACN-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methylcyclopropanesulfonamide
SMILESCN(C[C@@H]1C[C@H](F)CN1Cc1nccs1)S(=O)(=O)C1CC1
InChIInChI=1S/C13H20FN3O2S2/c1-16(21(18,19)12-2-3-12)8-11-6-10(14)7-17(11)9-13-15-4-5-20-13/h4-5,10-12H,2-3,6-9H2,1H3/t10-,11-/m0/s1
InChIKeyDYRZRVVUPKGFHW-QWRGUYRKSA-N
MW333.45 g/mol
LogP1.48
Rot. Bonds6

About N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methylcyclopropanesulfonamide

N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methylcyclopropanesulfonamide (PubChem CID 122140061) has the molecular formula C13H20FN3O2S2 and a molecular weight of 333.45 g/mol. Its IUPAC name is N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methylcyclopropanesulfonamide.

Molecular Properties

Compound NameN-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methylcyclopropanesulfonamide
PubChem CID122140061
Molecular FormulaC13H20FN3O2S2
Molecular Weight333.45 g/mol
Exact Mass333.10
IUPAC NameN-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methylcyclopropanesulfonamide
SMILESCN(C[C@@H]1C[C@H](F)CN1Cc1nccs1)S(=O)(=O)C1CC1
InChIInChI=1S/C13H20FN3O2S2/c1-16(21(18,19)12-2-3-12)8-11-6-10(14)7-17(11)9-13-15-4-5-20-13/h4-5,10-12H,2-3,6-9H2,1H3/t10-,11-/m0/s1
InChIKeyDYRZRVVUPKGFHW-QWRGUYRKSA-N
XLogP1.48
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.45
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methylbut-2-yn-1-amine
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Frequently Asked Questions

What is the IUPAC name of N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methylcyclopropanesulfonamide?
The IUPAC name of N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methylcyclopropanesulfonamide (CID 122140061) is N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methylcyclopropanesulfonamide.
What is the SMILES notation for N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methylcyclopropanesulfonamide?
The canonical SMILES for N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methylcyclopropanesulfonamide is CN(C[C@@H]1C[C@H](F)CN1Cc1nccs1)S(=O)(=O)C1CC1.
What is the InChIKey of N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methylcyclopropanesulfonamide?
The InChIKey is DYRZRVVUPKGFHW-QWRGUYRKSA-N. The full InChI is InChI=1S/C13H20FN3O2S2/c1-16(21(18,19)12-2-3-12)8-11-6-10(14)7-17(11)9-13-15-4-5-20-13/h4-5,10-12H,2-3,6-9H2,1H3/t10-,11-/m0/s1.
What are the key properties of N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methylcyclopropanesulfonamide?
N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methylcyclopropanesulfonamide has a molecular weight of 333.45 g/mol, XLogP of 1.48, 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-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methylcyclopropanesulfonamide is sourced from PubChem (CID 122140061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).