6-[(3R,4R)-4-[(3-cyanophenoxy)methyl]-1-methyl-2-oxopyrrolidin-3-yl]hex-4-ene-1-sulfonamide

C19H25N3O4S — CID 90936344

IUPAC6-[(3R,4R)-4-[(3-cyanophenoxy)methyl]-1-methyl-2-oxopyrrolidin-3-yl]hex-4-ene-1-sulfonamide
SMILESCN1C[C@H](COc2cccc(C#N)c2)[C@@H](CC=CCCCS(N)(=O)=O)C1=O
InChIInChI=1S/C19H25N3O4S/c1-22-13-16(14-26-17-8-6-7-15(11-17)12-20)18(19(22)23)9-4-2-3-5-10-27(21,24)25/h2,4,6-8,11,16,18H,3,5,9-10,13-14H2,1H3,(H2,21,24,25)/t16-,18-/m1/s1
InChIKeyVKWUGCXCJKQDAY-SJLPKXTDSA-N
MW391.49 g/mol
LogP1.66
Rot. Bonds9

About 6-[(3R,4R)-4-[(3-cyanophenoxy)methyl]-1-methyl-2-oxopyrrolidin-3-yl]hex-4-ene-1-sulfonamide

6-[(3R,4R)-4-[(3-cyanophenoxy)methyl]-1-methyl-2-oxopyrrolidin-3-yl]hex-4-ene-1-sulfonamide (PubChem CID 90936344) has the molecular formula C19H25N3O4S and a molecular weight of 391.49 g/mol. Its IUPAC name is 6-[(3R,4R)-4-[(3-cyanophenoxy)methyl]-1-methyl-2-oxopyrrolidin-3-yl]hex-4-ene-1-sulfonamide.

Molecular Properties

Compound Name6-[(3R,4R)-4-[(3-cyanophenoxy)methyl]-1-methyl-2-oxopyrrolidin-3-yl]hex-4-ene-1-sulfonamide
PubChem CID90936344
Molecular FormulaC19H25N3O4S
Molecular Weight391.49 g/mol
Exact Mass391.16
IUPAC Name6-[(3R,4R)-4-[(3-cyanophenoxy)methyl]-1-methyl-2-oxopyrrolidin-3-yl]hex-4-ene-1-sulfonamide
SMILESCN1C[C@H](COc2cccc(C#N)c2)[C@@H](CC=CCCCS(N)(=O)=O)C1=O
InChIInChI=1S/C19H25N3O4S/c1-22-13-16(14-26-17-8-6-7-15(11-17)12-20)18(19(22)23)9-4-2-3-5-10-27(21,24)25/h2,4,6-8,11,16,18H,3,5,9-10,13-14H2,1H3,(H2,21,24,25)/t16-,18-/m1/s1
InChIKeyVKWUGCXCJKQDAY-SJLPKXTDSA-N
XLogP1.66
TPSA113.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.49
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(3R,4R)-4-[(3-cyanophenoxy)methyl]-1-methyl-2-oxopyrrolidin-3-yl]hex-4-ene-1-sulfonamide?
The IUPAC name of 6-[(3R,4R)-4-[(3-cyanophenoxy)methyl]-1-methyl-2-oxopyrrolidin-3-yl]hex-4-ene-1-sulfonamide (CID 90936344) is 6-[(3R,4R)-4-[(3-cyanophenoxy)methyl]-1-methyl-2-oxopyrrolidin-3-yl]hex-4-ene-1-sulfonamide.
What is the SMILES notation for 6-[(3R,4R)-4-[(3-cyanophenoxy)methyl]-1-methyl-2-oxopyrrolidin-3-yl]hex-4-ene-1-sulfonamide?
The canonical SMILES for 6-[(3R,4R)-4-[(3-cyanophenoxy)methyl]-1-methyl-2-oxopyrrolidin-3-yl]hex-4-ene-1-sulfonamide is CN1C[C@H](COc2cccc(C#N)c2)[C@@H](CC=CCCCS(N)(=O)=O)C1=O.
What is the InChIKey of 6-[(3R,4R)-4-[(3-cyanophenoxy)methyl]-1-methyl-2-oxopyrrolidin-3-yl]hex-4-ene-1-sulfonamide?
The InChIKey is VKWUGCXCJKQDAY-SJLPKXTDSA-N. The full InChI is InChI=1S/C19H25N3O4S/c1-22-13-16(14-26-17-8-6-7-15(11-17)12-20)18(19(22)23)9-4-2-3-5-10-27(21,24)25/h2,4,6-8,11,16,18H,3,5,9-10,13-14H2,1H3,(H2,21,24,25)/t16-,18-/m1/s1.
What are the key properties of 6-[(3R,4R)-4-[(3-cyanophenoxy)methyl]-1-methyl-2-oxopyrrolidin-3-yl]hex-4-ene-1-sulfonamide?
6-[(3R,4R)-4-[(3-cyanophenoxy)methyl]-1-methyl-2-oxopyrrolidin-3-yl]hex-4-ene-1-sulfonamide has a molecular weight of 391.49 g/mol, XLogP of 1.66, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3R,4R)-4-[(3-cyanophenoxy)methyl]-1-methyl-2-oxopyrrolidin-3-yl]hex-4-ene-1-sulfonamide is sourced from PubChem (CID 90936344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).