2-[(3R,4S)-3-(4-acetylpiperazin-1-yl)-4-methylpyrrolidin-1-yl]ethanesulfonamide

C13H26N4O3S — CID 96513126

IUPAC2-[(3R,4S)-3-(4-acetylpiperazin-1-yl)-4-methylpyrrolidin-1-yl]ethanesulfonamide
SMILESCC(=O)N1CCN([C@H]2CN(CCS(N)(=O)=O)C[C@@H]2C)CC1
InChIInChI=1S/C13H26N4O3S/c1-11-9-15(7-8-21(14,19)20)10-13(11)17-5-3-16(4-6-17)12(2)18/h11,13H,3-10H2,1-2H3,(H2,14,19,20)/t11-,13-/m0/s1
InChIKeyLKZZBECWXRXPFX-AAEUAGOBSA-N
MW318.44 g/mol
LogP-1.24
Rot. Bonds4

About 2-[(3R,4S)-3-(4-acetylpiperazin-1-yl)-4-methylpyrrolidin-1-yl]ethanesulfonamide

2-[(3R,4S)-3-(4-acetylpiperazin-1-yl)-4-methylpyrrolidin-1-yl]ethanesulfonamide (PubChem CID 96513126) has the molecular formula C13H26N4O3S and a molecular weight of 318.44 g/mol. Its IUPAC name is 2-[(3R,4S)-3-(4-acetylpiperazin-1-yl)-4-methylpyrrolidin-1-yl]ethanesulfonamide.

Molecular Properties

Compound Name2-[(3R,4S)-3-(4-acetylpiperazin-1-yl)-4-methylpyrrolidin-1-yl]ethanesulfonamide
PubChem CID96513126
Molecular FormulaC13H26N4O3S
Molecular Weight318.44 g/mol
Exact Mass318.17
IUPAC Name2-[(3R,4S)-3-(4-acetylpiperazin-1-yl)-4-methylpyrrolidin-1-yl]ethanesulfonamide
SMILESCC(=O)N1CCN([C@H]2CN(CCS(N)(=O)=O)C[C@@H]2C)CC1
InChIInChI=1S/C13H26N4O3S/c1-11-9-15(7-8-21(14,19)20)10-13(11)17-5-3-16(4-6-17)12(2)18/h11,13H,3-10H2,1-2H3,(H2,14,19,20)/t11-,13-/m0/s1
InChIKeyLKZZBECWXRXPFX-AAEUAGOBSA-N
XLogP-1.24
TPSA86.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.44
LogP ≤ 5-1.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-3-(4-acetylpiperazin-1-yl)-4-methylpyrrolidin-1-yl]ethanesulfonamide?
The IUPAC name of 2-[(3R,4S)-3-(4-acetylpiperazin-1-yl)-4-methylpyrrolidin-1-yl]ethanesulfonamide (CID 96513126) is 2-[(3R,4S)-3-(4-acetylpiperazin-1-yl)-4-methylpyrrolidin-1-yl]ethanesulfonamide.
What is the SMILES notation for 2-[(3R,4S)-3-(4-acetylpiperazin-1-yl)-4-methylpyrrolidin-1-yl]ethanesulfonamide?
The canonical SMILES for 2-[(3R,4S)-3-(4-acetylpiperazin-1-yl)-4-methylpyrrolidin-1-yl]ethanesulfonamide is CC(=O)N1CCN([C@H]2CN(CCS(N)(=O)=O)C[C@@H]2C)CC1.
What is the InChIKey of 2-[(3R,4S)-3-(4-acetylpiperazin-1-yl)-4-methylpyrrolidin-1-yl]ethanesulfonamide?
The InChIKey is LKZZBECWXRXPFX-AAEUAGOBSA-N. The full InChI is InChI=1S/C13H26N4O3S/c1-11-9-15(7-8-21(14,19)20)10-13(11)17-5-3-16(4-6-17)12(2)18/h11,13H,3-10H2,1-2H3,(H2,14,19,20)/t11-,13-/m0/s1.
What are the key properties of 2-[(3R,4S)-3-(4-acetylpiperazin-1-yl)-4-methylpyrrolidin-1-yl]ethanesulfonamide?
2-[(3R,4S)-3-(4-acetylpiperazin-1-yl)-4-methylpyrrolidin-1-yl]ethanesulfonamide has a molecular weight of 318.44 g/mol, XLogP of -1.24, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-3-(4-acetylpiperazin-1-yl)-4-methylpyrrolidin-1-yl]ethanesulfonamide is sourced from PubChem (CID 96513126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).