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

C14H22N2O3S — CID 131896092

IUPACN-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-4-methylbenzenesulfonamide
SMILESCCO[C@H]1CN(C)C[C@@H]1NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C14H22N2O3S/c1-4-19-14-10-16(3)9-13(14)15-20(17,18)12-7-5-11(2)6-8-12/h5-8,13-15H,4,9-10H2,1-3H3/t13-,14-/m0/s1
InChIKeyGMNVRMWJZZCFFH-KBPBESRZSA-N
MW298.41 g/mol
LogP0.99
Rot. Bonds5

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

N-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-4-methylbenzenesulfonamide (PubChem CID 131896092) has the molecular formula C14H22N2O3S and a molecular weight of 298.41 g/mol. Its IUPAC name is N-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-4-methylbenzenesulfonamide
PubChem CID131896092
Molecular FormulaC14H22N2O3S
Molecular Weight298.41 g/mol
Exact Mass298.14
IUPAC NameN-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-4-methylbenzenesulfonamide
SMILESCCO[C@H]1CN(C)C[C@@H]1NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C14H22N2O3S/c1-4-19-14-10-16(3)9-13(14)15-20(17,18)12-7-5-11(2)6-8-12/h5-8,13-15H,4,9-10H2,1-3H3/t13-,14-/m0/s1
InChIKeyGMNVRMWJZZCFFH-KBPBESRZSA-N
XLogP0.99
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-4-methylbenzenesulfonamide (CID 131896092) is N-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-4-methylbenzenesulfonamide is CCO[C@H]1CN(C)C[C@@H]1NS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-4-methylbenzenesulfonamide?
The InChIKey is GMNVRMWJZZCFFH-KBPBESRZSA-N. The full InChI is InChI=1S/C14H22N2O3S/c1-4-19-14-10-16(3)9-13(14)15-20(17,18)12-7-5-11(2)6-8-12/h5-8,13-15H,4,9-10H2,1-3H3/t13-,14-/m0/s1.
What are the key properties of N-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-4-methylbenzenesulfonamide?
N-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-4-methylbenzenesulfonamide has a molecular weight of 298.41 g/mol, XLogP of 0.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 131896092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).