N-[(3R,4S)-1-[[6-(dimethylamino)-3-pyridinyl]methyl]-4-propylpyrrolidin-3-yl]ethanesulfonamide

C17H30N4O2S — CID 72869007

IUPACN-[(3R,4S)-1-[[6-(dimethylamino)-3-pyridinyl]methyl]-4-propylpyrrolidin-3-yl]ethanesulfonamide
SMILESCCC[C@H]1CN(Cc2ccc(N(C)C)nc2)C[C@@H]1NS(=O)(=O)CC
InChIInChI=1S/C17H30N4O2S/c1-5-7-15-12-21(13-16(15)19-24(22,23)6-2)11-14-8-9-17(18-10-14)20(3)4/h8-10,15-16,19H,5-7,11-13H2,1-4H3/t15-,16-/m0/s1
InChIKeyDISLEIKKAUAKBV-HOTGVXAUSA-N
MW354.52 g/mol
LogP1.69
Rot. Bonds8

About N-[(3R,4S)-1-[[6-(dimethylamino)-3-pyridinyl]methyl]-4-propylpyrrolidin-3-yl]ethanesulfonamide

N-[(3R,4S)-1-[[6-(dimethylamino)-3-pyridinyl]methyl]-4-propylpyrrolidin-3-yl]ethanesulfonamide (PubChem CID 72869007) has the molecular formula C17H30N4O2S and a molecular weight of 354.52 g/mol. Its IUPAC name is N-[(3R,4S)-1-[[6-(dimethylamino)-3-pyridinyl]methyl]-4-propylpyrrolidin-3-yl]ethanesulfonamide.

Molecular Properties

Compound NameN-[(3R,4S)-1-[[6-(dimethylamino)-3-pyridinyl]methyl]-4-propylpyrrolidin-3-yl]ethanesulfonamide
PubChem CID72869007
Molecular FormulaC17H30N4O2S
Molecular Weight354.52 g/mol
Exact Mass354.21
IUPAC NameN-[(3R,4S)-1-[[6-(dimethylamino)-3-pyridinyl]methyl]-4-propylpyrrolidin-3-yl]ethanesulfonamide
SMILESCCC[C@H]1CN(Cc2ccc(N(C)C)nc2)C[C@@H]1NS(=O)(=O)CC
InChIInChI=1S/C17H30N4O2S/c1-5-7-15-12-21(13-16(15)19-24(22,23)6-2)11-14-8-9-17(18-10-14)20(3)4/h8-10,15-16,19H,5-7,11-13H2,1-4H3/t15-,16-/m0/s1
InChIKeyDISLEIKKAUAKBV-HOTGVXAUSA-N
XLogP1.69
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.52
LogP ≤ 51.69
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-[[6-(dimethylamino)-3-pyridinyl]methyl]-4-propylpyrrolidin-3-yl]ethanesulfonamide?
The IUPAC name of N-[(3R,4S)-1-[[6-(dimethylamino)-3-pyridinyl]methyl]-4-propylpyrrolidin-3-yl]ethanesulfonamide (CID 72869007) is N-[(3R,4S)-1-[[6-(dimethylamino)-3-pyridinyl]methyl]-4-propylpyrrolidin-3-yl]ethanesulfonamide.
What is the SMILES notation for N-[(3R,4S)-1-[[6-(dimethylamino)-3-pyridinyl]methyl]-4-propylpyrrolidin-3-yl]ethanesulfonamide?
The canonical SMILES for N-[(3R,4S)-1-[[6-(dimethylamino)-3-pyridinyl]methyl]-4-propylpyrrolidin-3-yl]ethanesulfonamide is CCC[C@H]1CN(Cc2ccc(N(C)C)nc2)C[C@@H]1NS(=O)(=O)CC.
What is the InChIKey of N-[(3R,4S)-1-[[6-(dimethylamino)-3-pyridinyl]methyl]-4-propylpyrrolidin-3-yl]ethanesulfonamide?
The InChIKey is DISLEIKKAUAKBV-HOTGVXAUSA-N. The full InChI is InChI=1S/C17H30N4O2S/c1-5-7-15-12-21(13-16(15)19-24(22,23)6-2)11-14-8-9-17(18-10-14)20(3)4/h8-10,15-16,19H,5-7,11-13H2,1-4H3/t15-,16-/m0/s1.
What are the key properties of N-[(3R,4S)-1-[[6-(dimethylamino)-3-pyridinyl]methyl]-4-propylpyrrolidin-3-yl]ethanesulfonamide?
N-[(3R,4S)-1-[[6-(dimethylamino)-3-pyridinyl]methyl]-4-propylpyrrolidin-3-yl]ethanesulfonamide has a molecular weight of 354.52 g/mol, XLogP of 1.69, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-1-[[6-(dimethylamino)-3-pyridinyl]methyl]-4-propylpyrrolidin-3-yl]ethanesulfonamide is sourced from PubChem (CID 72869007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).