1-(3-cyanophenyl)-N-[(3S,4R)-4-methyl-1-propan-2-ylpyrrolidin-3-yl]methanesulfonamide

C16H23N3O2S — CID 129425600

IUPAC1-(3-cyanophenyl)-N-[(3S,4R)-4-methyl-1-propan-2-ylpyrrolidin-3-yl]methanesulfonamide
SMILESCC(C)N1C[C@@H](C)[C@H](NS(=O)(=O)Cc2cccc(C#N)c2)C1
InChIInChI=1S/C16H23N3O2S/c1-12(2)19-9-13(3)16(10-19)18-22(20,21)11-15-6-4-5-14(7-15)8-17/h4-7,12-13,16,18H,9-11H2,1-3H3/t13-,16-/m1/s1
InChIKeyRLGGYLSDWFHFHF-CZUORRHYSA-N
MW321.45 g/mol
LogP1.71
Rot. Bonds5

About 1-(3-cyanophenyl)-N-[(3S,4R)-4-methyl-1-propan-2-ylpyrrolidin-3-yl]methanesulfonamide

1-(3-cyanophenyl)-N-[(3S,4R)-4-methyl-1-propan-2-ylpyrrolidin-3-yl]methanesulfonamide (PubChem CID 129425600) has the molecular formula C16H23N3O2S and a molecular weight of 321.45 g/mol. Its IUPAC name is 1-(3-cyanophenyl)-N-[(3S,4R)-4-methyl-1-propan-2-ylpyrrolidin-3-yl]methanesulfonamide.

Molecular Properties

Compound Name1-(3-cyanophenyl)-N-[(3S,4R)-4-methyl-1-propan-2-ylpyrrolidin-3-yl]methanesulfonamide
PubChem CID129425600
Molecular FormulaC16H23N3O2S
Molecular Weight321.45 g/mol
Exact Mass321.15
IUPAC Name1-(3-cyanophenyl)-N-[(3S,4R)-4-methyl-1-propan-2-ylpyrrolidin-3-yl]methanesulfonamide
SMILESCC(C)N1C[C@@H](C)[C@H](NS(=O)(=O)Cc2cccc(C#N)c2)C1
InChIInChI=1S/C16H23N3O2S/c1-12(2)19-9-13(3)16(10-19)18-22(20,21)11-15-6-4-5-14(7-15)8-17/h4-7,12-13,16,18H,9-11H2,1-3H3/t13-,16-/m1/s1
InChIKeyRLGGYLSDWFHFHF-CZUORRHYSA-N
XLogP1.71
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.45
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-cyanophenyl)-N-(2-methylpiperidin-3-yl)methanesulfonamide
CID 114695190
3-[(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]benzonitrile
CID 134792406
1-(3-cyanophenyl)-N-[(2R)-2-hydroxypropyl]methanesulfonamide
CID 83029588
(3-cyanophenyl)methanesulfonohydrazide
CID 43476897
3-[(3-amino-4-methylpyrrolidin-1-yl)sulfonylmethyl]benzonitrile
CID 103576343
3-[(3-amino-4-methylpyrrolidin-1-yl)sulfonylmethyl]benzonitrile;hydrochloride
CID 120585487
1-(3-cyanophenyl)-N-(2-hydroxy-3-methylbutyl)methanesulfonamide
CID 115755079
1-(3-cyanophenyl)-N-(2-methoxypropyl)methanesulfonamide
CID 102697469
1-(3-cyanophenyl)-N-[2-methyl-3-(methylamino)propyl]methanesulfonamide
CID 115302875
1-(3-cyanophenyl)-N-(1-hydroxy-4-methylpentan-3-yl)methanesulfonamide
CID 103836250
1-(3-cyanophenyl)-N-(4-hydroxy-3-methylbutan-2-yl)methanesulfonamide
CID 115754866
N-(8-azabicyclo[3.2.1]octan-3-yl)-1-(3-cyanophenyl)methanesulfonamide;hydrochloride
CID 119967873

Frequently Asked Questions

What is the IUPAC name of 1-(3-cyanophenyl)-N-[(3S,4R)-4-methyl-1-propan-2-ylpyrrolidin-3-yl]methanesulfonamide?
The IUPAC name of 1-(3-cyanophenyl)-N-[(3S,4R)-4-methyl-1-propan-2-ylpyrrolidin-3-yl]methanesulfonamide (CID 129425600) is 1-(3-cyanophenyl)-N-[(3S,4R)-4-methyl-1-propan-2-ylpyrrolidin-3-yl]methanesulfonamide.
What is the SMILES notation for 1-(3-cyanophenyl)-N-[(3S,4R)-4-methyl-1-propan-2-ylpyrrolidin-3-yl]methanesulfonamide?
The canonical SMILES for 1-(3-cyanophenyl)-N-[(3S,4R)-4-methyl-1-propan-2-ylpyrrolidin-3-yl]methanesulfonamide is CC(C)N1C[C@@H](C)[C@H](NS(=O)(=O)Cc2cccc(C#N)c2)C1.
What is the InChIKey of 1-(3-cyanophenyl)-N-[(3S,4R)-4-methyl-1-propan-2-ylpyrrolidin-3-yl]methanesulfonamide?
The InChIKey is RLGGYLSDWFHFHF-CZUORRHYSA-N. The full InChI is InChI=1S/C16H23N3O2S/c1-12(2)19-9-13(3)16(10-19)18-22(20,21)11-15-6-4-5-14(7-15)8-17/h4-7,12-13,16,18H,9-11H2,1-3H3/t13-,16-/m1/s1.
What are the key properties of 1-(3-cyanophenyl)-N-[(3S,4R)-4-methyl-1-propan-2-ylpyrrolidin-3-yl]methanesulfonamide?
1-(3-cyanophenyl)-N-[(3S,4R)-4-methyl-1-propan-2-ylpyrrolidin-3-yl]methanesulfonamide has a molecular weight of 321.45 g/mol, XLogP of 1.71, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyanophenyl)-N-[(3S,4R)-4-methyl-1-propan-2-ylpyrrolidin-3-yl]methanesulfonamide is sourced from PubChem (CID 129425600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).