1-[(3R,4S)-4-hydroxy-1-[2-(4,6,7-trimethyl-1-benzofuran-3-yl)acetyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide

C20H28N2O5S — CID 155504221

IUPAC1-[(3R,4S)-4-hydroxy-1-[2-(4,6,7-trimethyl-1-benzofuran-3-yl)acetyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
SMILESCc1cc(C)c2c(CC(=O)N3C[C@@H](CS(=O)(=O)N(C)C)[C@H](O)C3)coc2c1C
InChIInChI=1S/C20H28N2O5S/c1-12-6-13(2)19-15(10-27-20(19)14(12)3)7-18(24)22-8-16(17(23)9-22)11-28(25,26)21(4)5/h6,10,16-17,23H,7-9,11H2,1-5H3/t16-,17+/m0/s1
InChIKeyHQERLNMUDBNKCK-DLBZAZTESA-N
MW408.52 g/mol
LogP1.61
Rot. Bonds5

About 1-[(3R,4S)-4-hydroxy-1-[2-(4,6,7-trimethyl-1-benzofuran-3-yl)acetyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide

1-[(3R,4S)-4-hydroxy-1-[2-(4,6,7-trimethyl-1-benzofuran-3-yl)acetyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide (PubChem CID 155504221) has the molecular formula C20H28N2O5S and a molecular weight of 408.52 g/mol. Its IUPAC name is 1-[(3R,4S)-4-hydroxy-1-[2-(4,6,7-trimethyl-1-benzofuran-3-yl)acetyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide.

Molecular Properties

Compound Name1-[(3R,4S)-4-hydroxy-1-[2-(4,6,7-trimethyl-1-benzofuran-3-yl)acetyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
PubChem CID155504221
Molecular FormulaC20H28N2O5S
Molecular Weight408.52 g/mol
Exact Mass408.17
IUPAC Name1-[(3R,4S)-4-hydroxy-1-[2-(4,6,7-trimethyl-1-benzofuran-3-yl)acetyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
SMILESCc1cc(C)c2c(CC(=O)N3C[C@@H](CS(=O)(=O)N(C)C)[C@H](O)C3)coc2c1C
InChIInChI=1S/C20H28N2O5S/c1-12-6-13(2)19-15(10-27-20(19)14(12)3)7-18(24)22-8-16(17(23)9-22)11-28(25,26)21(4)5/h6,10,16-17,23H,7-9,11H2,1-5H3/t16-,17+/m0/s1
InChIKeyHQERLNMUDBNKCK-DLBZAZTESA-N
XLogP1.61
TPSA91.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.52
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[(3R,4S)-4-hydroxy-1-[2-(4,6,7-trimethyl-1-benzofuran-3-yl)acetyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4S)-4-hydroxy-1-[2-(4,6,7-trimethyl-1-benzofuran-3-yl)acetyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide?
The IUPAC name of 1-[(3R,4S)-4-hydroxy-1-[2-(4,6,7-trimethyl-1-benzofuran-3-yl)acetyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide (CID 155504221) is 1-[(3R,4S)-4-hydroxy-1-[2-(4,6,7-trimethyl-1-benzofuran-3-yl)acetyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide.
What is the SMILES notation for 1-[(3R,4S)-4-hydroxy-1-[2-(4,6,7-trimethyl-1-benzofuran-3-yl)acetyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide?
The canonical SMILES for 1-[(3R,4S)-4-hydroxy-1-[2-(4,6,7-trimethyl-1-benzofuran-3-yl)acetyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide is Cc1cc(C)c2c(CC(=O)N3C[C@@H](CS(=O)(=O)N(C)C)[C@H](O)C3)coc2c1C.
What is the InChIKey of 1-[(3R,4S)-4-hydroxy-1-[2-(4,6,7-trimethyl-1-benzofuran-3-yl)acetyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide?
The InChIKey is HQERLNMUDBNKCK-DLBZAZTESA-N. The full InChI is InChI=1S/C20H28N2O5S/c1-12-6-13(2)19-15(10-27-20(19)14(12)3)7-18(24)22-8-16(17(23)9-22)11-28(25,26)21(4)5/h6,10,16-17,23H,7-9,11H2,1-5H3/t16-,17+/m0/s1.
What are the key properties of 1-[(3R,4S)-4-hydroxy-1-[2-(4,6,7-trimethyl-1-benzofuran-3-yl)acetyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide?
1-[(3R,4S)-4-hydroxy-1-[2-(4,6,7-trimethyl-1-benzofuran-3-yl)acetyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide has a molecular weight of 408.52 g/mol, XLogP of 1.61, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4S)-4-hydroxy-1-[2-(4,6,7-trimethyl-1-benzofuran-3-yl)acetyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide is sourced from PubChem (CID 155504221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).