(2R,4S)-N-(2-methoxyethyl)-1-(4-methoxyphenyl)sulfonyl-4-phenoxypyrrolidine-2-carboxamide

C21H26N2O6S — CID 110196938

IUPAC(2R,4S)-N-(2-methoxyethyl)-1-(4-methoxyphenyl)sulfonyl-4-phenoxypyrrolidine-2-carboxamide
SMILESCOCCNC(=O)[C@H]1C[C@H](Oc2ccccc2)CN1S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C21H26N2O6S/c1-27-13-12-22-21(24)20-14-18(29-17-6-4-3-5-7-17)15-23(20)30(25,26)19-10-8-16(28-2)9-11-19/h3-11,18,20H,12-15H2,1-2H3,(H,22,24)/t18-,20+/m0/s1
InChIKeyZKQJZYXYIHDMNF-AZUAARDMSA-N
MW434.51 g/mol
LogP1.67
Rot. Bonds9

About (2R,4S)-N-(2-methoxyethyl)-1-(4-methoxyphenyl)sulfonyl-4-phenoxypyrrolidine-2-carboxamide

(2R,4S)-N-(2-methoxyethyl)-1-(4-methoxyphenyl)sulfonyl-4-phenoxypyrrolidine-2-carboxamide (PubChem CID 110196938) has the molecular formula C21H26N2O6S and a molecular weight of 434.51 g/mol. Its IUPAC name is (2R,4S)-N-(2-methoxyethyl)-1-(4-methoxyphenyl)sulfonyl-4-phenoxypyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R,4S)-N-(2-methoxyethyl)-1-(4-methoxyphenyl)sulfonyl-4-phenoxypyrrolidine-2-carboxamide
PubChem CID110196938
Molecular FormulaC21H26N2O6S
Molecular Weight434.51 g/mol
Exact Mass434.15
IUPAC Name(2R,4S)-N-(2-methoxyethyl)-1-(4-methoxyphenyl)sulfonyl-4-phenoxypyrrolidine-2-carboxamide
SMILESCOCCNC(=O)[C@H]1C[C@H](Oc2ccccc2)CN1S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C21H26N2O6S/c1-27-13-12-22-21(24)20-14-18(29-17-6-4-3-5-7-17)15-23(20)30(25,26)19-10-8-16(28-2)9-11-19/h3-11,18,20H,12-15H2,1-2H3,(H,22,24)/t18-,20+/m0/s1
InChIKeyZKQJZYXYIHDMNF-AZUAARDMSA-N
XLogP1.67
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.51
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,4S)-N-(2-methoxyethyl)-1-(4-methoxyphenyl)sulfonyl-4-phenoxypyrrolidine-2-carboxamide?
The IUPAC name of (2R,4S)-N-(2-methoxyethyl)-1-(4-methoxyphenyl)sulfonyl-4-phenoxypyrrolidine-2-carboxamide (CID 110196938) is (2R,4S)-N-(2-methoxyethyl)-1-(4-methoxyphenyl)sulfonyl-4-phenoxypyrrolidine-2-carboxamide.
What is the SMILES notation for (2R,4S)-N-(2-methoxyethyl)-1-(4-methoxyphenyl)sulfonyl-4-phenoxypyrrolidine-2-carboxamide?
The canonical SMILES for (2R,4S)-N-(2-methoxyethyl)-1-(4-methoxyphenyl)sulfonyl-4-phenoxypyrrolidine-2-carboxamide is COCCNC(=O)[C@H]1C[C@H](Oc2ccccc2)CN1S(=O)(=O)c1ccc(OC)cc1.
What is the InChIKey of (2R,4S)-N-(2-methoxyethyl)-1-(4-methoxyphenyl)sulfonyl-4-phenoxypyrrolidine-2-carboxamide?
The InChIKey is ZKQJZYXYIHDMNF-AZUAARDMSA-N. The full InChI is InChI=1S/C21H26N2O6S/c1-27-13-12-22-21(24)20-14-18(29-17-6-4-3-5-7-17)15-23(20)30(25,26)19-10-8-16(28-2)9-11-19/h3-11,18,20H,12-15H2,1-2H3,(H,22,24)/t18-,20+/m0/s1.
What are the key properties of (2R,4S)-N-(2-methoxyethyl)-1-(4-methoxyphenyl)sulfonyl-4-phenoxypyrrolidine-2-carboxamide?
(2R,4S)-N-(2-methoxyethyl)-1-(4-methoxyphenyl)sulfonyl-4-phenoxypyrrolidine-2-carboxamide has a molecular weight of 434.51 g/mol, XLogP of 1.67, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-N-(2-methoxyethyl)-1-(4-methoxyphenyl)sulfonyl-4-phenoxypyrrolidine-2-carboxamide is sourced from PubChem (CID 110196938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).