3-(benzenesulfonyl)-1-[2-[4-[(dimethylamino)methyl]phenyl]pyrrolidin-1-yl]propan-1-one

C22H28N2O3S — CID 131916904

IUPAC3-(benzenesulfonyl)-1-[2-[4-[(dimethylamino)methyl]phenyl]pyrrolidin-1-yl]propan-1-one
SMILESCN(C)Cc1ccc(C2CCCN2C(=O)CCS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C22H28N2O3S/c1-23(2)17-18-10-12-19(13-11-18)21-9-6-15-24(21)22(25)14-16-28(26,27)20-7-4-3-5-8-20/h3-5,7-8,10-13,21H,6,9,14-17H2,1-2H3
InChIKeyCHUZUCFQPRAMTB-UHFFFAOYSA-N
MW400.54 g/mol
LogP3.28
Rot. Bonds7

About 3-(benzenesulfonyl)-1-[2-[4-[(dimethylamino)methyl]phenyl]pyrrolidin-1-yl]propan-1-one

3-(benzenesulfonyl)-1-[2-[4-[(dimethylamino)methyl]phenyl]pyrrolidin-1-yl]propan-1-one (PubChem CID 131916904) has the molecular formula C22H28N2O3S and a molecular weight of 400.54 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-1-[2-[4-[(dimethylamino)methyl]phenyl]pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(benzenesulfonyl)-1-[2-[4-[(dimethylamino)methyl]phenyl]pyrrolidin-1-yl]propan-1-one
PubChem CID131916904
Molecular FormulaC22H28N2O3S
Molecular Weight400.54 g/mol
Exact Mass400.18
IUPAC Name3-(benzenesulfonyl)-1-[2-[4-[(dimethylamino)methyl]phenyl]pyrrolidin-1-yl]propan-1-one
SMILESCN(C)Cc1ccc(C2CCCN2C(=O)CCS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C22H28N2O3S/c1-23(2)17-18-10-12-19(13-11-18)21-9-6-15-24(21)22(25)14-16-28(26,27)20-7-4-3-5-8-20/h3-5,7-8,10-13,21H,6,9,14-17H2,1-2H3
InChIKeyCHUZUCFQPRAMTB-UHFFFAOYSA-N
XLogP3.28
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.54
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-(benzenesulfonyl)-1-[2-[4-[(dimethylamino)methyl]phenyl]pyrrolidin-1-yl]propan-1-one with MolForge

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

Launch Full Analysis

Related Compounds

1-[2-[4-[(dimethylamino)methyl]phenyl]piperidin-1-yl]-2-(methylamino)ethanone
CID 56873767
3-(benzenesulfonyl)-1-[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]propan-1-one
CID 90652084
1-[2-[4-[(dimethylamino)methyl]phenyl]piperidin-1-yl]-2-thiophen-2-ylethanone
CID 70761404
5-[3-[2-[4-[(dimethylamino)methyl]phenyl]pyrrolidin-1-yl]-3-oxopropyl]-1,2-oxazol-3-one
CID 118772835
5-[3-[(2S)-2-[4-[(dimethylamino)methyl]phenyl]pyrrolidin-1-yl]-3-oxopropyl]-1,2-oxazol-3-one
CID 125168640
1-[2-[4-[(dimethylamino)methyl]phenyl]pyrrolidin-1-yl]-2-(2H-tetrazol-5-yl)ethanone
CID 56758889
1-[2-[4-[(dimethylamino)methyl]phenyl]piperidin-1-yl]-4-morpholin-4-ylbutan-1-one
CID 70738677
3-(benzenesulfonyl)-1-[3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]propan-1-one
CID 90568215
1-[(2R)-2-(4-methoxyphenyl)pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 94457866
(2-benzylpyrrolidin-1-yl)-[4-[(dimethylamino)methyl]phenyl]methanone
CID 75402551
1-[2-[4-[(dimethylamino)methyl]phenyl]piperidin-1-yl]-2-imidazol-1-ylethanone
CID 70774951
3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[2-[4-[(dimethylamino)methyl]phenyl]pyrrolidin-1-yl]propan-1-one;formic acid
CID 154914648

Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-1-[2-[4-[(dimethylamino)methyl]phenyl]pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 3-(benzenesulfonyl)-1-[2-[4-[(dimethylamino)methyl]phenyl]pyrrolidin-1-yl]propan-1-one (CID 131916904) is 3-(benzenesulfonyl)-1-[2-[4-[(dimethylamino)methyl]phenyl]pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(benzenesulfonyl)-1-[2-[4-[(dimethylamino)methyl]phenyl]pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 3-(benzenesulfonyl)-1-[2-[4-[(dimethylamino)methyl]phenyl]pyrrolidin-1-yl]propan-1-one is CN(C)Cc1ccc(C2CCCN2C(=O)CCS(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of 3-(benzenesulfonyl)-1-[2-[4-[(dimethylamino)methyl]phenyl]pyrrolidin-1-yl]propan-1-one?
The InChIKey is CHUZUCFQPRAMTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O3S/c1-23(2)17-18-10-12-19(13-11-18)21-9-6-15-24(21)22(25)14-16-28(26,27)20-7-4-3-5-8-20/h3-5,7-8,10-13,21H,6,9,14-17H2,1-2H3.
What are the key properties of 3-(benzenesulfonyl)-1-[2-[4-[(dimethylamino)methyl]phenyl]pyrrolidin-1-yl]propan-1-one?
3-(benzenesulfonyl)-1-[2-[4-[(dimethylamino)methyl]phenyl]pyrrolidin-1-yl]propan-1-one has a molecular weight of 400.54 g/mol, XLogP of 3.28, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-1-[2-[4-[(dimethylamino)methyl]phenyl]pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 131916904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).