N-[(3S,4S)-1-ethyl-4-methoxypyrrolidin-3-yl]-1-phenylmethanesulfonamide

C14H22N2O3S — CID 122566398

IUPACN-[(3S,4S)-1-ethyl-4-methoxypyrrolidin-3-yl]-1-phenylmethanesulfonamide
SMILESCCN1C[C@H](NS(=O)(=O)Cc2ccccc2)[C@@H](OC)C1
InChIInChI=1S/C14H22N2O3S/c1-3-16-9-13(14(10-16)19-2)15-20(17,18)11-12-7-5-4-6-8-12/h4-8,13-15H,3,9-11H2,1-2H3/t13-,14-/m0/s1
InChIKeyKRXZOVVBASZELF-KBPBESRZSA-N
MW298.41 g/mol
LogP0.83
Rot. Bonds6

About N-[(3S,4S)-1-ethyl-4-methoxypyrrolidin-3-yl]-1-phenylmethanesulfonamide

N-[(3S,4S)-1-ethyl-4-methoxypyrrolidin-3-yl]-1-phenylmethanesulfonamide (PubChem CID 122566398) has the molecular formula C14H22N2O3S and a molecular weight of 298.41 g/mol. Its IUPAC name is N-[(3S,4S)-1-ethyl-4-methoxypyrrolidin-3-yl]-1-phenylmethanesulfonamide.

Molecular Properties

Compound NameN-[(3S,4S)-1-ethyl-4-methoxypyrrolidin-3-yl]-1-phenylmethanesulfonamide
PubChem CID122566398
Molecular FormulaC14H22N2O3S
Molecular Weight298.41 g/mol
Exact Mass298.14
IUPAC NameN-[(3S,4S)-1-ethyl-4-methoxypyrrolidin-3-yl]-1-phenylmethanesulfonamide
SMILESCCN1C[C@H](NS(=O)(=O)Cc2ccccc2)[C@@H](OC)C1
InChIInChI=1S/C14H22N2O3S/c1-3-16-9-13(14(10-16)19-2)15-20(17,18)11-12-7-5-4-6-8-12/h4-8,13-15H,3,9-11H2,1-2H3/t13-,14-/m0/s1
InChIKeyKRXZOVVBASZELF-KBPBESRZSA-N
XLogP0.83
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4S)-1-ethyl-4-methoxypyrrolidin-3-yl]-1-phenylmethanesulfonamide?
The IUPAC name of N-[(3S,4S)-1-ethyl-4-methoxypyrrolidin-3-yl]-1-phenylmethanesulfonamide (CID 122566398) is N-[(3S,4S)-1-ethyl-4-methoxypyrrolidin-3-yl]-1-phenylmethanesulfonamide.
What is the SMILES notation for N-[(3S,4S)-1-ethyl-4-methoxypyrrolidin-3-yl]-1-phenylmethanesulfonamide?
The canonical SMILES for N-[(3S,4S)-1-ethyl-4-methoxypyrrolidin-3-yl]-1-phenylmethanesulfonamide is CCN1C[C@H](NS(=O)(=O)Cc2ccccc2)[C@@H](OC)C1.
What is the InChIKey of N-[(3S,4S)-1-ethyl-4-methoxypyrrolidin-3-yl]-1-phenylmethanesulfonamide?
The InChIKey is KRXZOVVBASZELF-KBPBESRZSA-N. The full InChI is InChI=1S/C14H22N2O3S/c1-3-16-9-13(14(10-16)19-2)15-20(17,18)11-12-7-5-4-6-8-12/h4-8,13-15H,3,9-11H2,1-2H3/t13-,14-/m0/s1.
What are the key properties of N-[(3S,4S)-1-ethyl-4-methoxypyrrolidin-3-yl]-1-phenylmethanesulfonamide?
N-[(3S,4S)-1-ethyl-4-methoxypyrrolidin-3-yl]-1-phenylmethanesulfonamide has a molecular weight of 298.41 g/mol, XLogP of 0.83, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4S)-1-ethyl-4-methoxypyrrolidin-3-yl]-1-phenylmethanesulfonamide is sourced from PubChem (CID 122566398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).