1-(3-acetylphenyl)sulfonyl-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]piperidine-4-carboxamide

C21H31N3O4S — CID 9087756

IUPAC1-(3-acetylphenyl)sulfonyl-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]piperidine-4-carboxamide
SMILESCCN1CCC[C@H]1CNC(=O)C1CCN(S(=O)(=O)c2cccc(C(C)=O)c2)CC1
InChIInChI=1S/C21H31N3O4S/c1-3-23-11-5-7-19(23)15-22-21(26)17-9-12-24(13-10-17)29(27,28)20-8-4-6-18(14-20)16(2)25/h4,6,8,14,17,19H,3,5,7,9-13,15H2,1-2H3,(H,22,26)/t19-/m0/s1
InChIKeySTFAIMTUFOHEDF-IBGZPJMESA-N
MW421.56 g/mol
LogP1.89
Rot. Bonds7

About 1-(3-acetylphenyl)sulfonyl-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]piperidine-4-carboxamide

1-(3-acetylphenyl)sulfonyl-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]piperidine-4-carboxamide (PubChem CID 9087756) has the molecular formula C21H31N3O4S and a molecular weight of 421.56 g/mol. Its IUPAC name is 1-(3-acetylphenyl)sulfonyl-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(3-acetylphenyl)sulfonyl-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]piperidine-4-carboxamide
PubChem CID9087756
Molecular FormulaC21H31N3O4S
Molecular Weight421.56 g/mol
Exact Mass421.20
IUPAC Name1-(3-acetylphenyl)sulfonyl-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]piperidine-4-carboxamide
SMILESCCN1CCC[C@H]1CNC(=O)C1CCN(S(=O)(=O)c2cccc(C(C)=O)c2)CC1
InChIInChI=1S/C21H31N3O4S/c1-3-23-11-5-7-19(23)15-22-21(26)17-9-12-24(13-10-17)29(27,28)20-8-4-6-18(14-20)16(2)25/h4,6,8,14,17,19H,3,5,7,9-13,15H2,1-2H3,(H,22,26)/t19-/m0/s1
InChIKeySTFAIMTUFOHEDF-IBGZPJMESA-N
XLogP1.89
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.56
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1-ethylindol-5-yl)sulfonyl-N-[(1-ethylpyrrolidin-2-yl)methyl]piperidine-4-carboxamide
CID 20966193
1-(3-acetylphenyl)sulfonyl-N-(1-ethylpiperidin-4-yl)piperidine-4-carboxamide
CID 9091183
1-(3-acetylphenyl)sulfonyl-N-[(1R,2S)-2-methylcyclohexyl]piperidine-4-carboxamide
CID 9404010
1-[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]sulfonyl-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]piperidine-4-carboxamide
CID 92895673
N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-4-piperidin-1-ylsulfonylbenzamide
CID 8839764
1-(3-acetylphenyl)sulfonyl-N-[2-(3-chlorophenyl)ethyl]piperidine-4-carboxamide
CID 39730733
1-(3-acetylphenyl)sulfonyl-N-benzhydrylpiperidine-4-carboxamide
CID 26735300
1-(3-acetylphenyl)sulfonyl-N-[3-(hydroxymethyl)phenyl]piperidine-4-carboxamide
CID 9299938
N-ethyl-1-(3-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 110350939
1-(3-acetylphenyl)sulfonyl-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]piperidine-4-carboxamide
CID 46561024
1-(3-acetylphenyl)sulfonyl-N-(3-chloro-2-methylphenyl)piperidine-4-carboxamide
CID 26115202
methyl 1-[[1-(3-acetylphenyl)sulfonylpiperidine-4-carbonyl]amino]cyclopentane-1-carboxylate
CID 55561235

Frequently Asked Questions

What is the IUPAC name of 1-(3-acetylphenyl)sulfonyl-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]piperidine-4-carboxamide?
The IUPAC name of 1-(3-acetylphenyl)sulfonyl-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]piperidine-4-carboxamide (CID 9087756) is 1-(3-acetylphenyl)sulfonyl-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-(3-acetylphenyl)sulfonyl-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]piperidine-4-carboxamide?
The canonical SMILES for 1-(3-acetylphenyl)sulfonyl-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]piperidine-4-carboxamide is CCN1CCC[C@H]1CNC(=O)C1CCN(S(=O)(=O)c2cccc(C(C)=O)c2)CC1.
What is the InChIKey of 1-(3-acetylphenyl)sulfonyl-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]piperidine-4-carboxamide?
The InChIKey is STFAIMTUFOHEDF-IBGZPJMESA-N. The full InChI is InChI=1S/C21H31N3O4S/c1-3-23-11-5-7-19(23)15-22-21(26)17-9-12-24(13-10-17)29(27,28)20-8-4-6-18(14-20)16(2)25/h4,6,8,14,17,19H,3,5,7,9-13,15H2,1-2H3,(H,22,26)/t19-/m0/s1.
What are the key properties of 1-(3-acetylphenyl)sulfonyl-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]piperidine-4-carboxamide?
1-(3-acetylphenyl)sulfonyl-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]piperidine-4-carboxamide has a molecular weight of 421.56 g/mol, XLogP of 1.89, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-acetylphenyl)sulfonyl-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]piperidine-4-carboxamide is sourced from PubChem (CID 9087756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).