3-(benzenesulfonyl)-N-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]propanamide

C16H24N2O4S — CID 91766764

IUPAC3-(benzenesulfonyl)-N-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]propanamide
SMILESCCO[C@H]1CN(C)C[C@@H]1NC(=O)CCS(=O)(=O)c1ccccc1
InChIInChI=1S/C16H24N2O4S/c1-3-22-15-12-18(2)11-14(15)17-16(19)9-10-23(20,21)13-7-5-4-6-8-13/h4-8,14-15H,3,9-12H2,1-2H3,(H,17,19)/t14-,15-/m0/s1
InChIKeyDJMLKSZSMVKIDG-GJZGRUSLSA-N
MW340.44 g/mol
LogP0.69
Rot. Bonds7

About 3-(benzenesulfonyl)-N-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]propanamide

3-(benzenesulfonyl)-N-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]propanamide (PubChem CID 91766764) has the molecular formula C16H24N2O4S and a molecular weight of 340.44 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-N-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]propanamide.

Molecular Properties

Compound Name3-(benzenesulfonyl)-N-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]propanamide
PubChem CID91766764
Molecular FormulaC16H24N2O4S
Molecular Weight340.44 g/mol
Exact Mass340.15
IUPAC Name3-(benzenesulfonyl)-N-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]propanamide
SMILESCCO[C@H]1CN(C)C[C@@H]1NC(=O)CCS(=O)(=O)c1ccccc1
InChIInChI=1S/C16H24N2O4S/c1-3-22-15-12-18(2)11-14(15)17-16(19)9-10-23(20,21)13-7-5-4-6-8-13/h4-8,14-15H,3,9-12H2,1-2H3,(H,17,19)/t14-,15-/m0/s1
InChIKeyDJMLKSZSMVKIDG-GJZGRUSLSA-N
XLogP0.69
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.44
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-N-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]propanamide?
The IUPAC name of 3-(benzenesulfonyl)-N-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]propanamide (CID 91766764) is 3-(benzenesulfonyl)-N-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]propanamide.
What is the SMILES notation for 3-(benzenesulfonyl)-N-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]propanamide?
The canonical SMILES for 3-(benzenesulfonyl)-N-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]propanamide is CCO[C@H]1CN(C)C[C@@H]1NC(=O)CCS(=O)(=O)c1ccccc1.
What is the InChIKey of 3-(benzenesulfonyl)-N-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]propanamide?
The InChIKey is DJMLKSZSMVKIDG-GJZGRUSLSA-N. The full InChI is InChI=1S/C16H24N2O4S/c1-3-22-15-12-18(2)11-14(15)17-16(19)9-10-23(20,21)13-7-5-4-6-8-13/h4-8,14-15H,3,9-12H2,1-2H3,(H,17,19)/t14-,15-/m0/s1.
What are the key properties of 3-(benzenesulfonyl)-N-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]propanamide?
3-(benzenesulfonyl)-N-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]propanamide has a molecular weight of 340.44 g/mol, XLogP of 0.69, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-N-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]propanamide is sourced from PubChem (CID 91766764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).