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

C13H22N4O3S — CID 70739288

IUPACN-[(3S,4R)-1-(2-imidazol-1-ylacetyl)-4-propylpyrrolidin-3-yl]methanesulfonamide
SMILESCCC[C@@H]1CN(C(=O)Cn2ccnc2)C[C@H]1NS(C)(=O)=O
InChIInChI=1S/C13H22N4O3S/c1-3-4-11-7-17(8-12(11)15-21(2,19)20)13(18)9-16-6-5-14-10-16/h5-6,10-12,15H,3-4,7-9H2,1-2H3/t11-,12-/m1/s1
InChIKeyCLDPQMIQUAZEOZ-VXGBXAGGSA-N
MW314.41 g/mol
LogP0.06
Rot. Bonds6

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

N-[(3S,4R)-1-(2-imidazol-1-ylacetyl)-4-propylpyrrolidin-3-yl]methanesulfonamide (PubChem CID 70739288) has the molecular formula C13H22N4O3S and a molecular weight of 314.41 g/mol. Its IUPAC name is N-[(3S,4R)-1-(2-imidazol-1-ylacetyl)-4-propylpyrrolidin-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(3S,4R)-1-(2-imidazol-1-ylacetyl)-4-propylpyrrolidin-3-yl]methanesulfonamide
PubChem CID70739288
Molecular FormulaC13H22N4O3S
Molecular Weight314.41 g/mol
Exact Mass314.14
IUPAC NameN-[(3S,4R)-1-(2-imidazol-1-ylacetyl)-4-propylpyrrolidin-3-yl]methanesulfonamide
SMILESCCC[C@@H]1CN(C(=O)Cn2ccnc2)C[C@H]1NS(C)(=O)=O
InChIInChI=1S/C13H22N4O3S/c1-3-4-11-7-17(8-12(11)15-21(2,19)20)13(18)9-16-6-5-14-10-16/h5-6,10-12,15H,3-4,7-9H2,1-2H3/t11-,12-/m1/s1
InChIKeyCLDPQMIQUAZEOZ-VXGBXAGGSA-N
XLogP0.06
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 50.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3S,4R)-1-[3-(benzimidazol-1-yl)propanoyl]-4-propylpyrrolidin-3-yl]methanesulfonamide
CID 70718778
N-[(3S,4R)-1-[3-(2-oxo-1-pyridinyl)propanoyl]-4-propylpyrrolidin-3-yl]methanesulfonamide
CID 133132819
1-(3-aminoazetidin-1-yl)-2-imidazol-1-ylethanone
CID 130585938
N-[(3R,4S)-1-[3-(4-fluorophenyl)propanoyl]-4-propylpyrrolidin-3-yl]methanesulfonamide
CID 72861405
N-[(3R,4S)-4-propyl-1-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]pyrrolidin-3-yl]methanesulfonamide
CID 164641373
N-[(3S,4R)-1-[2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-propylpyrrolidin-3-yl]methanesulfonamide
CID 70739078
N-[(3S,4R)-1-(furan-3-carbonyl)-4-propylpyrrolidin-3-yl]methanesulfonamide
CID 133134513
N-[(3S,4R)-1-(2H-benzotriazole-5-carbonyl)-4-propylpyrrolidin-3-yl]methanesulfonamide
CID 70774223
N-[(3R,4S)-1-(cyclobutylmethyl)-4-propylpyrrolidin-3-yl]-2-imidazol-1-ylacetamide;dihydrochloride
CID 154898999
N-[(3S,4R)-1-(2,5-dimethylfuran-3-carbonyl)-4-propylpyrrolidin-3-yl]methanesulfonamide
CID 70740824
1-(4-ethylpiperazin-1-yl)-2-imidazol-1-ylethanone
CID 110849987
N-[(3S,4R)-4-propyl-1-(3-pyrazol-1-ylpropyl)pyrrolidin-3-yl]methanesulfonamide
CID 133118794

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-1-(2-imidazol-1-ylacetyl)-4-propylpyrrolidin-3-yl]methanesulfonamide?
The IUPAC name of N-[(3S,4R)-1-(2-imidazol-1-ylacetyl)-4-propylpyrrolidin-3-yl]methanesulfonamide (CID 70739288) is N-[(3S,4R)-1-(2-imidazol-1-ylacetyl)-4-propylpyrrolidin-3-yl]methanesulfonamide.
What is the SMILES notation for N-[(3S,4R)-1-(2-imidazol-1-ylacetyl)-4-propylpyrrolidin-3-yl]methanesulfonamide?
The canonical SMILES for N-[(3S,4R)-1-(2-imidazol-1-ylacetyl)-4-propylpyrrolidin-3-yl]methanesulfonamide is CCC[C@@H]1CN(C(=O)Cn2ccnc2)C[C@H]1NS(C)(=O)=O.
What is the InChIKey of N-[(3S,4R)-1-(2-imidazol-1-ylacetyl)-4-propylpyrrolidin-3-yl]methanesulfonamide?
The InChIKey is CLDPQMIQUAZEOZ-VXGBXAGGSA-N. The full InChI is InChI=1S/C13H22N4O3S/c1-3-4-11-7-17(8-12(11)15-21(2,19)20)13(18)9-16-6-5-14-10-16/h5-6,10-12,15H,3-4,7-9H2,1-2H3/t11-,12-/m1/s1.
What are the key properties of N-[(3S,4R)-1-(2-imidazol-1-ylacetyl)-4-propylpyrrolidin-3-yl]methanesulfonamide?
N-[(3S,4R)-1-(2-imidazol-1-ylacetyl)-4-propylpyrrolidin-3-yl]methanesulfonamide has a molecular weight of 314.41 g/mol, XLogP of 0.06, 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-(2-imidazol-1-ylacetyl)-4-propylpyrrolidin-3-yl]methanesulfonamide is sourced from PubChem (CID 70739288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).