N-[(3S,4R)-1-[(5-cyano-1,2-dimethylpyrrol-3-yl)methyl]-4-propylpyrrolidin-3-yl]methanesulfonamide

C16H26N4O2S — CID 70764203

IUPACN-[(3S,4R)-1-[(5-cyano-1,2-dimethylpyrrol-3-yl)methyl]-4-propylpyrrolidin-3-yl]methanesulfonamide
SMILESCCC[C@@H]1CN(Cc2cc(C#N)n(C)c2C)C[C@H]1NS(C)(=O)=O
InChIInChI=1S/C16H26N4O2S/c1-5-6-13-9-20(11-16(13)18-23(4,21)22)10-14-7-15(8-17)19(3)12(14)2/h7,13,16,18H,5-6,9-11H2,1-4H3/t13-,16-/m1/s1
InChIKeyJGBXQHOHYFJGPI-CZUORRHYSA-N
MW338.48 g/mol
LogP1.35
Rot. Bonds6

About N-[(3S,4R)-1-[(5-cyano-1,2-dimethylpyrrol-3-yl)methyl]-4-propylpyrrolidin-3-yl]methanesulfonamide

N-[(3S,4R)-1-[(5-cyano-1,2-dimethylpyrrol-3-yl)methyl]-4-propylpyrrolidin-3-yl]methanesulfonamide (PubChem CID 70764203) has the molecular formula C16H26N4O2S and a molecular weight of 338.48 g/mol. Its IUPAC name is N-[(3S,4R)-1-[(5-cyano-1,2-dimethylpyrrol-3-yl)methyl]-4-propylpyrrolidin-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(3S,4R)-1-[(5-cyano-1,2-dimethylpyrrol-3-yl)methyl]-4-propylpyrrolidin-3-yl]methanesulfonamide
PubChem CID70764203
Molecular FormulaC16H26N4O2S
Molecular Weight338.48 g/mol
Exact Mass338.18
IUPAC NameN-[(3S,4R)-1-[(5-cyano-1,2-dimethylpyrrol-3-yl)methyl]-4-propylpyrrolidin-3-yl]methanesulfonamide
SMILESCCC[C@@H]1CN(Cc2cc(C#N)n(C)c2C)C[C@H]1NS(C)(=O)=O
InChIInChI=1S/C16H26N4O2S/c1-5-6-13-9-20(11-16(13)18-23(4,21)22)10-14-7-15(8-17)19(3)12(14)2/h7,13,16,18H,5-6,9-11H2,1-4H3/t13-,16-/m1/s1
InChIKeyJGBXQHOHYFJGPI-CZUORRHYSA-N
XLogP1.35
TPSA78.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.48
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-1-[(5-cyano-1,2-dimethylpyrrol-3-yl)methyl]-4-propylpyrrolidin-3-yl]methanesulfonamide?
The IUPAC name of N-[(3S,4R)-1-[(5-cyano-1,2-dimethylpyrrol-3-yl)methyl]-4-propylpyrrolidin-3-yl]methanesulfonamide (CID 70764203) is N-[(3S,4R)-1-[(5-cyano-1,2-dimethylpyrrol-3-yl)methyl]-4-propylpyrrolidin-3-yl]methanesulfonamide.
What is the SMILES notation for N-[(3S,4R)-1-[(5-cyano-1,2-dimethylpyrrol-3-yl)methyl]-4-propylpyrrolidin-3-yl]methanesulfonamide?
The canonical SMILES for N-[(3S,4R)-1-[(5-cyano-1,2-dimethylpyrrol-3-yl)methyl]-4-propylpyrrolidin-3-yl]methanesulfonamide is CCC[C@@H]1CN(Cc2cc(C#N)n(C)c2C)C[C@H]1NS(C)(=O)=O.
What is the InChIKey of N-[(3S,4R)-1-[(5-cyano-1,2-dimethylpyrrol-3-yl)methyl]-4-propylpyrrolidin-3-yl]methanesulfonamide?
The InChIKey is JGBXQHOHYFJGPI-CZUORRHYSA-N. The full InChI is InChI=1S/C16H26N4O2S/c1-5-6-13-9-20(11-16(13)18-23(4,21)22)10-14-7-15(8-17)19(3)12(14)2/h7,13,16,18H,5-6,9-11H2,1-4H3/t13-,16-/m1/s1.
What are the key properties of N-[(3S,4R)-1-[(5-cyano-1,2-dimethylpyrrol-3-yl)methyl]-4-propylpyrrolidin-3-yl]methanesulfonamide?
N-[(3S,4R)-1-[(5-cyano-1,2-dimethylpyrrol-3-yl)methyl]-4-propylpyrrolidin-3-yl]methanesulfonamide has a molecular weight of 338.48 g/mol, XLogP of 1.35, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-1-[(5-cyano-1,2-dimethylpyrrol-3-yl)methyl]-4-propylpyrrolidin-3-yl]methanesulfonamide is sourced from PubChem (CID 70764203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).