2-cyano-4-fluoro-N-[[(2S,4S)-4-methoxy-1-methylpyrrolidin-2-yl]methyl]-N-methylbenzenesulfonamide

C15H20FN3O3S — CID 128975385

IUPAC2-cyano-4-fluoro-N-[[(2S,4S)-4-methoxy-1-methylpyrrolidin-2-yl]methyl]-N-methylbenzenesulfonamide
SMILESCO[C@H]1C[C@@H](CN(C)S(=O)(=O)c2ccc(F)cc2C#N)N(C)C1
InChIInChI=1S/C15H20FN3O3S/c1-18-10-14(22-3)7-13(18)9-19(2)23(20,21)15-5-4-12(16)6-11(15)8-17/h4-6,13-14H,7,9-10H2,1-3H3/t13-,14-/m0/s1
InChIKeyGIWDOZMGXNCLRP-KBPBESRZSA-N
MW341.41 g/mol
LogP1.04
Rot. Bonds5

About 2-cyano-4-fluoro-N-[[(2S,4S)-4-methoxy-1-methylpyrrolidin-2-yl]methyl]-N-methylbenzenesulfonamide

2-cyano-4-fluoro-N-[[(2S,4S)-4-methoxy-1-methylpyrrolidin-2-yl]methyl]-N-methylbenzenesulfonamide (PubChem CID 128975385) has the molecular formula C15H20FN3O3S and a molecular weight of 341.41 g/mol. Its IUPAC name is 2-cyano-4-fluoro-N-[[(2S,4S)-4-methoxy-1-methylpyrrolidin-2-yl]methyl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name2-cyano-4-fluoro-N-[[(2S,4S)-4-methoxy-1-methylpyrrolidin-2-yl]methyl]-N-methylbenzenesulfonamide
PubChem CID128975385
Molecular FormulaC15H20FN3O3S
Molecular Weight341.41 g/mol
Exact Mass341.12
IUPAC Name2-cyano-4-fluoro-N-[[(2S,4S)-4-methoxy-1-methylpyrrolidin-2-yl]methyl]-N-methylbenzenesulfonamide
SMILESCO[C@H]1C[C@@H](CN(C)S(=O)(=O)c2ccc(F)cc2C#N)N(C)C1
InChIInChI=1S/C15H20FN3O3S/c1-18-10-14(22-3)7-13(18)9-19(2)23(20,21)15-5-4-12(16)6-11(15)8-17/h4-6,13-14H,7,9-10H2,1-3H3/t13-,14-/m0/s1
InChIKeyGIWDOZMGXNCLRP-KBPBESRZSA-N
XLogP1.04
TPSA73.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(5-fluoro-2-methoxyphenyl)-N-[[(2S,4S)-4-methoxy-1-methylpyrrolidin-2-yl]methyl]-N-methylacetamide
CID 128981964
N-[[(2S,4S)-4-methoxy-1-methylpyrrolidin-2-yl]methyl]-N-methyl-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide
CID 128975358
5-fluoro-2-[[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]methyl]benzonitrile
CID 128982340
2-ethyl-5-[[(2S,4S)-4-methoxy-1-methylpyrrolidin-2-yl]methyl-methylsulfamoyl]benzoic acid
CID 167992227
N-[[(2S,4S)-4-methoxy-1-methylpyrrolidin-2-yl]methyl]-N-methyl-2-phenylethanesulfonamide
CID 128975380
3-[[(2S,4S)-4-methoxy-1-methylpyrrolidin-2-yl]methyl-methylamino]pyrazine-2-carbonitrile
CID 128979212
5-fluoro-2-(hydroxymethyl)-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide
CID 102919903
N-[[(2S,4S)-4-methoxy-1-methylpyrrolidin-2-yl]methyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 128981958
5-fluoro-2-(3-methoxypyrrolidin-1-yl)benzonitrile
CID 103533377
2-chloro-4-[(2S,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]sulfonylbenzonitrile
CID 128975094
4-fluoro-2-(3-hydroxyprop-1-ynyl)-N-(3-methoxypropyl)-N-methylbenzenesulfonamide
CID 62986221
[5-[[[(2S,4S)-4-methoxy-1-methylpyrrolidin-2-yl]methyl-methylamino]methyl]furan-2-yl]methanol
CID 128981517

Frequently Asked Questions

What is the IUPAC name of 2-cyano-4-fluoro-N-[[(2S,4S)-4-methoxy-1-methylpyrrolidin-2-yl]methyl]-N-methylbenzenesulfonamide?
The IUPAC name of 2-cyano-4-fluoro-N-[[(2S,4S)-4-methoxy-1-methylpyrrolidin-2-yl]methyl]-N-methylbenzenesulfonamide (CID 128975385) is 2-cyano-4-fluoro-N-[[(2S,4S)-4-methoxy-1-methylpyrrolidin-2-yl]methyl]-N-methylbenzenesulfonamide.
What is the SMILES notation for 2-cyano-4-fluoro-N-[[(2S,4S)-4-methoxy-1-methylpyrrolidin-2-yl]methyl]-N-methylbenzenesulfonamide?
The canonical SMILES for 2-cyano-4-fluoro-N-[[(2S,4S)-4-methoxy-1-methylpyrrolidin-2-yl]methyl]-N-methylbenzenesulfonamide is CO[C@H]1C[C@@H](CN(C)S(=O)(=O)c2ccc(F)cc2C#N)N(C)C1.
What is the InChIKey of 2-cyano-4-fluoro-N-[[(2S,4S)-4-methoxy-1-methylpyrrolidin-2-yl]methyl]-N-methylbenzenesulfonamide?
The InChIKey is GIWDOZMGXNCLRP-KBPBESRZSA-N. The full InChI is InChI=1S/C15H20FN3O3S/c1-18-10-14(22-3)7-13(18)9-19(2)23(20,21)15-5-4-12(16)6-11(15)8-17/h4-6,13-14H,7,9-10H2,1-3H3/t13-,14-/m0/s1.
What are the key properties of 2-cyano-4-fluoro-N-[[(2S,4S)-4-methoxy-1-methylpyrrolidin-2-yl]methyl]-N-methylbenzenesulfonamide?
2-cyano-4-fluoro-N-[[(2S,4S)-4-methoxy-1-methylpyrrolidin-2-yl]methyl]-N-methylbenzenesulfonamide has a molecular weight of 341.41 g/mol, XLogP of 1.04, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-4-fluoro-N-[[(2S,4S)-4-methoxy-1-methylpyrrolidin-2-yl]methyl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 128975385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).