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

C17H28N4O2S — CID 72931177

IUPACN-[(3R,4S)-1-[(5-cyano-1,2-dimethylpyrrol-3-yl)methyl]-4-propylpyrrolidin-3-yl]ethanesulfonamide
SMILESCCC[C@H]1CN(Cc2cc(C#N)n(C)c2C)C[C@@H]1NS(=O)(=O)CC
InChIInChI=1S/C17H28N4O2S/c1-5-7-14-10-21(12-17(14)19-24(22,23)6-2)11-15-8-16(9-18)20(4)13(15)3/h8,14,17,19H,5-7,10-12H2,1-4H3/t14-,17-/m0/s1
InChIKeyCWFSZIMCUXTRIG-YOEHRIQHSA-N
MW352.50 g/mol
LogP1.75
Rot. Bonds7

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

N-[(3R,4S)-1-[(5-cyano-1,2-dimethylpyrrol-3-yl)methyl]-4-propylpyrrolidin-3-yl]ethanesulfonamide (PubChem CID 72931177) has the molecular formula C17H28N4O2S and a molecular weight of 352.50 g/mol. Its IUPAC name is N-[(3R,4S)-1-[(5-cyano-1,2-dimethylpyrrol-3-yl)methyl]-4-propylpyrrolidin-3-yl]ethanesulfonamide.

Molecular Properties

Compound NameN-[(3R,4S)-1-[(5-cyano-1,2-dimethylpyrrol-3-yl)methyl]-4-propylpyrrolidin-3-yl]ethanesulfonamide
PubChem CID72931177
Molecular FormulaC17H28N4O2S
Molecular Weight352.50 g/mol
Exact Mass352.19
IUPAC NameN-[(3R,4S)-1-[(5-cyano-1,2-dimethylpyrrol-3-yl)methyl]-4-propylpyrrolidin-3-yl]ethanesulfonamide
SMILESCCC[C@H]1CN(Cc2cc(C#N)n(C)c2C)C[C@@H]1NS(=O)(=O)CC
InChIInChI=1S/C17H28N4O2S/c1-5-7-14-10-21(12-17(14)19-24(22,23)6-2)11-15-8-16(9-18)20(4)13(15)3/h8,14,17,19H,5-7,10-12H2,1-4H3/t14-,17-/m0/s1
InChIKeyCWFSZIMCUXTRIG-YOEHRIQHSA-N
XLogP1.75
TPSA78.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.50
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-1-[(5-cyano-1,2-dimethylpyrrol-3-yl)methyl]-4-propylpyrrolidin-3-yl]ethanesulfonamide?
The IUPAC name of N-[(3R,4S)-1-[(5-cyano-1,2-dimethylpyrrol-3-yl)methyl]-4-propylpyrrolidin-3-yl]ethanesulfonamide (CID 72931177) is N-[(3R,4S)-1-[(5-cyano-1,2-dimethylpyrrol-3-yl)methyl]-4-propylpyrrolidin-3-yl]ethanesulfonamide.
What is the SMILES notation for N-[(3R,4S)-1-[(5-cyano-1,2-dimethylpyrrol-3-yl)methyl]-4-propylpyrrolidin-3-yl]ethanesulfonamide?
The canonical SMILES for N-[(3R,4S)-1-[(5-cyano-1,2-dimethylpyrrol-3-yl)methyl]-4-propylpyrrolidin-3-yl]ethanesulfonamide is CCC[C@H]1CN(Cc2cc(C#N)n(C)c2C)C[C@@H]1NS(=O)(=O)CC.
What is the InChIKey of N-[(3R,4S)-1-[(5-cyano-1,2-dimethylpyrrol-3-yl)methyl]-4-propylpyrrolidin-3-yl]ethanesulfonamide?
The InChIKey is CWFSZIMCUXTRIG-YOEHRIQHSA-N. The full InChI is InChI=1S/C17H28N4O2S/c1-5-7-14-10-21(12-17(14)19-24(22,23)6-2)11-15-8-16(9-18)20(4)13(15)3/h8,14,17,19H,5-7,10-12H2,1-4H3/t14-,17-/m0/s1.
What are the key properties of N-[(3R,4S)-1-[(5-cyano-1,2-dimethylpyrrol-3-yl)methyl]-4-propylpyrrolidin-3-yl]ethanesulfonamide?
N-[(3R,4S)-1-[(5-cyano-1,2-dimethylpyrrol-3-yl)methyl]-4-propylpyrrolidin-3-yl]ethanesulfonamide has a molecular weight of 352.50 g/mol, XLogP of 1.75, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-1-[(5-cyano-1,2-dimethylpyrrol-3-yl)methyl]-4-propylpyrrolidin-3-yl]ethanesulfonamide is sourced from PubChem (CID 72931177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).