2-(1-benzofuran-4-yl)-N-methyl-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]acetamide;sulfane

C23H28N2O2S — CID 158181130

IUPAC2-(1-benzofuran-4-yl)-N-methyl-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]acetamide;sulfane
SMILESCN(C(=O)Cc1cccc2occc12)[C@H](CN1CCCC1)c1ccccc1.S
InChIInChI=1S/C23H26N2O2.H2S/c1-24(23(26)16-19-10-7-11-22-20(19)12-15-27-22)21(17-25-13-5-6-14-25)18-8-3-2-4-9-18;/h2-4,7-12,15,21H,5-6,13-14,16-17H2,1H3;1H2/t21-;/m1./s1
InChIKeyFYPLNVUPNGVDSX-ZMBIFBSDSA-N
MW396.56 g/mol
LogP4.38
Rot. Bonds6

About 2-(1-benzofuran-4-yl)-N-methyl-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]acetamide;sulfane

2-(1-benzofuran-4-yl)-N-methyl-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]acetamide;sulfane (PubChem CID 158181130) has the molecular formula C23H28N2O2S and a molecular weight of 396.56 g/mol. Its IUPAC name is 2-(1-benzofuran-4-yl)-N-methyl-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]acetamide;sulfane.

Molecular Properties

Compound Name2-(1-benzofuran-4-yl)-N-methyl-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]acetamide;sulfane
PubChem CID158181130
Molecular FormulaC23H28N2O2S
Molecular Weight396.56 g/mol
Exact Mass396.19
IUPAC Name2-(1-benzofuran-4-yl)-N-methyl-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]acetamide;sulfane
SMILESCN(C(=O)Cc1cccc2occc12)[C@H](CN1CCCC1)c1ccccc1.S
InChIInChI=1S/C23H26N2O2.H2S/c1-24(23(26)16-19-10-7-11-22-20(19)12-15-27-22)21(17-25-13-5-6-14-25)18-8-3-2-4-9-18;/h2-4,7-12,15,21H,5-6,13-14,16-17H2,1H3;1H2/t21-;/m1./s1
InChIKeyFYPLNVUPNGVDSX-ZMBIFBSDSA-N
XLogP4.38
TPSA36.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.56
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1-benzofuran-4-yl)-N-methyl-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]acetamide
CID 15485674
N-methyl-2-phenyl-N-(1-phenyl-2-pyrrolidin-1-ylethyl)acetamide
CID 3298213
N-methyl-2-phenyl-N-[(1R)-1-phenyl-2-pyrrolidin-1-ylethyl]acetamide
CID 86268656
ethane;N-methyl-2-phenyl-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]acetamide
CID 91275660
N-methyl-2-phenyl-N-[(1S)-1-phenyl-2-piperidin-1-ylethyl]acetamide
CID 86268866
2-(1-benzofuran-3-yl)-N-methyl-N-[1-(3-phenylmethoxyphenyl)-2-pyrrolidin-1-ylethyl]acetamide
CID 18789837
[2-[2-[methyl-(1-phenyl-2-pyrrolidin-1-ylethyl)amino]-2-oxoethyl]phenyl]methylcarbamic acid
CID 22253496
2-[2-(methanesulfonamido)phenyl]-N-methyl-N-[(1R)-1-phenyl-2-pyrrolidin-1-ylethyl]acetamide;methanesulfonic acid
CID 10229395
2-[2-methoxy-3-(methylsulfamoyl)phenyl]-N-methyl-N-(1-phenyl-2-pyrrolidin-1-ylethyl)acetamide;hydrochloride
CID 10227765
N-methyl-2-(3-methylphenyl)-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]acetamide
CID 118927562
2-anthracen-9-yl-N-methyl-N-(1-phenyl-2-pyrrolidin-1-ylethyl)acetamide;hydrochloride
CID 10161599
2-(4-aminophenyl)-N-methyl-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]acetamide;hydrochloride
CID 10452010

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzofuran-4-yl)-N-methyl-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]acetamide;sulfane?
The IUPAC name of 2-(1-benzofuran-4-yl)-N-methyl-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]acetamide;sulfane (CID 158181130) is 2-(1-benzofuran-4-yl)-N-methyl-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]acetamide;sulfane.
What is the SMILES notation for 2-(1-benzofuran-4-yl)-N-methyl-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]acetamide;sulfane?
The canonical SMILES for 2-(1-benzofuran-4-yl)-N-methyl-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]acetamide;sulfane is CN(C(=O)Cc1cccc2occc12)[C@H](CN1CCCC1)c1ccccc1.S.
What is the InChIKey of 2-(1-benzofuran-4-yl)-N-methyl-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]acetamide;sulfane?
The InChIKey is FYPLNVUPNGVDSX-ZMBIFBSDSA-N. The full InChI is InChI=1S/C23H26N2O2.H2S/c1-24(23(26)16-19-10-7-11-22-20(19)12-15-27-22)21(17-25-13-5-6-14-25)18-8-3-2-4-9-18;/h2-4,7-12,15,21H,5-6,13-14,16-17H2,1H3;1H2/t21-;/m1./s1.
What are the key properties of 2-(1-benzofuran-4-yl)-N-methyl-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]acetamide;sulfane?
2-(1-benzofuran-4-yl)-N-methyl-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]acetamide;sulfane has a molecular weight of 396.56 g/mol, XLogP of 4.38, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzofuran-4-yl)-N-methyl-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]acetamide;sulfane is sourced from PubChem (CID 158181130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).