4-[3-[2-[(dimethylamino)methyl]piperidin-1-yl]-3-oxoprop-1-enyl]-N-ethylbenzenesulfonamide

C19H29N3O3S — CID 72687173

IUPAC4-[3-[2-[(dimethylamino)methyl]piperidin-1-yl]-3-oxoprop-1-enyl]-N-ethylbenzenesulfonamide
SMILESCCNS(=O)(=O)c1ccc(C=CC(=O)N2CCCCC2CN(C)C)cc1
InChIInChI=1S/C19H29N3O3S/c1-4-20-26(24,25)18-11-8-16(9-12-18)10-13-19(23)22-14-6-5-7-17(22)15-21(2)3/h8-13,17,20H,4-7,14-15H2,1-3H3
InChIKeyFPZZBTWXQPUWNF-UHFFFAOYSA-N
MW379.53 g/mol
LogP1.94
Rot. Bonds7

About 4-[3-[2-[(dimethylamino)methyl]piperidin-1-yl]-3-oxoprop-1-enyl]-N-ethylbenzenesulfonamide

4-[3-[2-[(dimethylamino)methyl]piperidin-1-yl]-3-oxoprop-1-enyl]-N-ethylbenzenesulfonamide (PubChem CID 72687173) has the molecular formula C19H29N3O3S and a molecular weight of 379.53 g/mol. Its IUPAC name is 4-[3-[2-[(dimethylamino)methyl]piperidin-1-yl]-3-oxoprop-1-enyl]-N-ethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[3-[2-[(dimethylamino)methyl]piperidin-1-yl]-3-oxoprop-1-enyl]-N-ethylbenzenesulfonamide
PubChem CID72687173
Molecular FormulaC19H29N3O3S
Molecular Weight379.53 g/mol
Exact Mass379.19
IUPAC Name4-[3-[2-[(dimethylamino)methyl]piperidin-1-yl]-3-oxoprop-1-enyl]-N-ethylbenzenesulfonamide
SMILESCCNS(=O)(=O)c1ccc(C=CC(=O)N2CCCCC2CN(C)C)cc1
InChIInChI=1S/C19H29N3O3S/c1-4-20-26(24,25)18-11-8-16(9-12-18)10-13-19(23)22-14-6-5-7-17(22)15-21(2)3/h8-13,17,20H,4-7,14-15H2,1-3H3
InChIKeyFPZZBTWXQPUWNF-UHFFFAOYSA-N
XLogP1.94
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.53
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-[3-[2-[(dimethylamino)methyl]piperidin-1-yl]-3-oxoprop-1-enyl]-N-ethylbenzenesulfonamide 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-[(E)-3-[4-(methylsulfamoyl)phenyl]prop-2-enoyl]piperidine-2-carboxylic acid
CID 75417950
N-ethyl-4-[2-[2-(2-hydroxyethyl)azepan-1-yl]-2-oxoethyl]benzenesulfonamide
CID 154757584
N,N-dimethyl-4-[(E)-3-oxo-3-[2-(piperidin-1-ylmethyl)pyrrolidin-1-yl]prop-1-enyl]benzenesulfonamide
CID 86885395
N-[[1-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]piperidin-2-yl]methyl]methanesulfonamide
CID 43062849
N-[[(2R)-1-[(Z)-3-(4-methoxyphenyl)prop-2-enoyl]piperidin-2-yl]methyl]methanesulfonamide
CID 97433339
4-[(E)-3-[4-(2,5-difluorobenzoyl)piperidin-1-yl]-3-oxoprop-1-enyl]-N-ethylbenzenesulfonamide
CID 55963625
N-[[(2R)-1-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-2-yl]methyl]methanesulfonamide
CID 31999391
4-[3-[2-(1-aminoethyl)piperidin-1-yl]-3-oxoprop-1-enyl]-N-methylbenzenesulfonamide;hydrochloride
CID 126783366
3-[4-(dimethylamino)phenyl]-1-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 90897952
(E)-1-[2-(hydroxymethyl)azepan-1-yl]-3-phenylprop-2-en-1-one
CID 116635920
1-[3-[4-(methylsulfamoyl)phenyl]prop-2-enoyl]pyrrolidine-2-carboxylic acid
CID 126786839
1-[2-(diethylaminomethyl)pyrrolidin-1-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 69361115

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-[(dimethylamino)methyl]piperidin-1-yl]-3-oxoprop-1-enyl]-N-ethylbenzenesulfonamide?
The IUPAC name of 4-[3-[2-[(dimethylamino)methyl]piperidin-1-yl]-3-oxoprop-1-enyl]-N-ethylbenzenesulfonamide (CID 72687173) is 4-[3-[2-[(dimethylamino)methyl]piperidin-1-yl]-3-oxoprop-1-enyl]-N-ethylbenzenesulfonamide.
What is the SMILES notation for 4-[3-[2-[(dimethylamino)methyl]piperidin-1-yl]-3-oxoprop-1-enyl]-N-ethylbenzenesulfonamide?
The canonical SMILES for 4-[3-[2-[(dimethylamino)methyl]piperidin-1-yl]-3-oxoprop-1-enyl]-N-ethylbenzenesulfonamide is CCNS(=O)(=O)c1ccc(C=CC(=O)N2CCCCC2CN(C)C)cc1.
What is the InChIKey of 4-[3-[2-[(dimethylamino)methyl]piperidin-1-yl]-3-oxoprop-1-enyl]-N-ethylbenzenesulfonamide?
The InChIKey is FPZZBTWXQPUWNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O3S/c1-4-20-26(24,25)18-11-8-16(9-12-18)10-13-19(23)22-14-6-5-7-17(22)15-21(2)3/h8-13,17,20H,4-7,14-15H2,1-3H3.
What are the key properties of 4-[3-[2-[(dimethylamino)methyl]piperidin-1-yl]-3-oxoprop-1-enyl]-N-ethylbenzenesulfonamide?
4-[3-[2-[(dimethylamino)methyl]piperidin-1-yl]-3-oxoprop-1-enyl]-N-ethylbenzenesulfonamide has a molecular weight of 379.53 g/mol, XLogP of 1.94, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-[(dimethylamino)methyl]piperidin-1-yl]-3-oxoprop-1-enyl]-N-ethylbenzenesulfonamide is sourced from PubChem (CID 72687173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).