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

C16H23N3O2S — CID 133130894

IUPACN-[(3S,4R)-1-[(2-cyanophenyl)methyl]-4-propylpyrrolidin-3-yl]methanesulfonamide
SMILESCCC[C@@H]1CN(Cc2ccccc2C#N)C[C@H]1NS(C)(=O)=O
InChIInChI=1S/C16H23N3O2S/c1-3-6-15-11-19(12-16(15)18-22(2,20)21)10-14-8-5-4-7-13(14)9-17/h4-5,7-8,15-16,18H,3,6,10-12H2,1-2H3/t15-,16-/m1/s1
InChIKeyPNKFMIJYRJCSOP-HZPDHXFCSA-N
MW321.45 g/mol
LogP1.71
Rot. Bonds6

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

N-[(3S,4R)-1-[(2-cyanophenyl)methyl]-4-propylpyrrolidin-3-yl]methanesulfonamide (PubChem CID 133130894) has the molecular formula C16H23N3O2S and a molecular weight of 321.45 g/mol. Its IUPAC name is N-[(3S,4R)-1-[(2-cyanophenyl)methyl]-4-propylpyrrolidin-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(3S,4R)-1-[(2-cyanophenyl)methyl]-4-propylpyrrolidin-3-yl]methanesulfonamide
PubChem CID133130894
Molecular FormulaC16H23N3O2S
Molecular Weight321.45 g/mol
Exact Mass321.15
IUPAC NameN-[(3S,4R)-1-[(2-cyanophenyl)methyl]-4-propylpyrrolidin-3-yl]methanesulfonamide
SMILESCCC[C@@H]1CN(Cc2ccccc2C#N)C[C@H]1NS(C)(=O)=O
InChIInChI=1S/C16H23N3O2S/c1-3-6-15-11-19(12-16(15)18-22(2,20)21)10-14-8-5-4-7-13(14)9-17/h4-5,7-8,15-16,18H,3,6,10-12H2,1-2H3/t15-,16-/m1/s1
InChIKeyPNKFMIJYRJCSOP-HZPDHXFCSA-N
XLogP1.71
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
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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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-1-[(2-cyanophenyl)methyl]-4-propylpyrrolidin-3-yl]methanesulfonamide?
The IUPAC name of N-[(3S,4R)-1-[(2-cyanophenyl)methyl]-4-propylpyrrolidin-3-yl]methanesulfonamide (CID 133130894) is N-[(3S,4R)-1-[(2-cyanophenyl)methyl]-4-propylpyrrolidin-3-yl]methanesulfonamide.
What is the SMILES notation for N-[(3S,4R)-1-[(2-cyanophenyl)methyl]-4-propylpyrrolidin-3-yl]methanesulfonamide?
The canonical SMILES for N-[(3S,4R)-1-[(2-cyanophenyl)methyl]-4-propylpyrrolidin-3-yl]methanesulfonamide is CCC[C@@H]1CN(Cc2ccccc2C#N)C[C@H]1NS(C)(=O)=O.
What is the InChIKey of N-[(3S,4R)-1-[(2-cyanophenyl)methyl]-4-propylpyrrolidin-3-yl]methanesulfonamide?
The InChIKey is PNKFMIJYRJCSOP-HZPDHXFCSA-N. The full InChI is InChI=1S/C16H23N3O2S/c1-3-6-15-11-19(12-16(15)18-22(2,20)21)10-14-8-5-4-7-13(14)9-17/h4-5,7-8,15-16,18H,3,6,10-12H2,1-2H3/t15-,16-/m1/s1.
What are the key properties of N-[(3S,4R)-1-[(2-cyanophenyl)methyl]-4-propylpyrrolidin-3-yl]methanesulfonamide?
N-[(3S,4R)-1-[(2-cyanophenyl)methyl]-4-propylpyrrolidin-3-yl]methanesulfonamide has a molecular weight of 321.45 g/mol, XLogP of 1.71, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-1-[(2-cyanophenyl)methyl]-4-propylpyrrolidin-3-yl]methanesulfonamide is sourced from PubChem (CID 133130894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).