N,N-diethyl-4-[(E)-3-oxo-3-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-1-yl]prop-1-enyl]benzenesulfonamide

C24H35N3O4S — CID 55784142

IUPACN,N-diethyl-4-[(E)-3-oxo-3-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-1-yl]prop-1-enyl]benzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)N2CCC(CC(=O)N3CCCC3)CC2)cc1
InChIInChI=1S/C24H35N3O4S/c1-3-27(4-2)32(30,31)22-10-7-20(8-11-22)9-12-23(28)26-17-13-21(14-18-26)19-24(29)25-15-5-6-16-25/h7-12,21H,3-6,13-19H2,1-2H3/b12-9+
InChIKeyKYPNNCBLZDBLMK-FMIVXFBMSA-N
MW461.63 g/mol
LogP2.98
Rot. Bonds8

About N,N-diethyl-4-[(E)-3-oxo-3-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-1-yl]prop-1-enyl]benzenesulfonamide

N,N-diethyl-4-[(E)-3-oxo-3-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-1-yl]prop-1-enyl]benzenesulfonamide (PubChem CID 55784142) has the molecular formula C24H35N3O4S and a molecular weight of 461.63 g/mol. Its IUPAC name is N,N-diethyl-4-[(E)-3-oxo-3-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-1-yl]prop-1-enyl]benzenesulfonamide.

Molecular Properties

Compound NameN,N-diethyl-4-[(E)-3-oxo-3-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-1-yl]prop-1-enyl]benzenesulfonamide
PubChem CID55784142
Molecular FormulaC24H35N3O4S
Molecular Weight461.63 g/mol
Exact Mass461.23
IUPAC NameN,N-diethyl-4-[(E)-3-oxo-3-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-1-yl]prop-1-enyl]benzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)N2CCC(CC(=O)N3CCCC3)CC2)cc1
InChIInChI=1S/C24H35N3O4S/c1-3-27(4-2)32(30,31)22-10-7-20(8-11-22)9-12-23(28)26-17-13-21(14-18-26)19-24(29)25-15-5-6-16-25/h7-12,21H,3-6,13-19H2,1-2H3/b12-9+
InChIKeyKYPNNCBLZDBLMK-FMIVXFBMSA-N
XLogP2.98
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.63
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(E)-3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-oxoprop-1-enyl]-N,N-diethylbenzenesulfonamide
CID 7420193
(E)-N-cyclopentyl-3-[4-(diethylsulfamoyl)phenyl]-N-methylprop-2-enamide
CID 17468520
4-[(E)-3-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-3-oxoprop-1-enyl]-N,N-diethylbenzenesulfonamide
CID 17446583
cyclohexyl 3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate
CID 75981739
4-[(E)-3-(2-cyclohexylimino-1-pyridinyl)-3-oxoprop-1-enyl]-N,N-diethylbenzenesulfonamide
CID 16605071
N-methyl-4-[(E)-3-oxo-3-piperidin-1-ylprop-1-enyl]benzenesulfonamide
CID 34317435
N,N-diethyl-4-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]sulfonylbenzenesulfonamide
CID 24525790
(E)-1-[4-(ethylaminomethyl)piperidin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one
CID 80546636
(Z)-3-[4-(dimethylamino)phenyl]-1-pyrrolidin-1-ylprop-2-en-1-one
CID 97305646
N,N-diethyl-4-[(1R)-1-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]ethyl]benzenesulfonamide
CID 8649700
N,N-diethyl-4-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]benzenesulfonamide
CID 134008436
N,N-diethyl-4-[3-(piperidine-1-carbonyl)piperidin-1-yl]sulfonylbenzenesulfonamide
CID 168832180

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[(E)-3-oxo-3-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-1-yl]prop-1-enyl]benzenesulfonamide?
The IUPAC name of N,N-diethyl-4-[(E)-3-oxo-3-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-1-yl]prop-1-enyl]benzenesulfonamide (CID 55784142) is N,N-diethyl-4-[(E)-3-oxo-3-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-1-yl]prop-1-enyl]benzenesulfonamide.
What is the SMILES notation for N,N-diethyl-4-[(E)-3-oxo-3-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-1-yl]prop-1-enyl]benzenesulfonamide?
The canonical SMILES for N,N-diethyl-4-[(E)-3-oxo-3-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-1-yl]prop-1-enyl]benzenesulfonamide is CCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)N2CCC(CC(=O)N3CCCC3)CC2)cc1.
What is the InChIKey of N,N-diethyl-4-[(E)-3-oxo-3-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-1-yl]prop-1-enyl]benzenesulfonamide?
The InChIKey is KYPNNCBLZDBLMK-FMIVXFBMSA-N. The full InChI is InChI=1S/C24H35N3O4S/c1-3-27(4-2)32(30,31)22-10-7-20(8-11-22)9-12-23(28)26-17-13-21(14-18-26)19-24(29)25-15-5-6-16-25/h7-12,21H,3-6,13-19H2,1-2H3/b12-9+.
What are the key properties of N,N-diethyl-4-[(E)-3-oxo-3-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-1-yl]prop-1-enyl]benzenesulfonamide?
N,N-diethyl-4-[(E)-3-oxo-3-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-1-yl]prop-1-enyl]benzenesulfonamide has a molecular weight of 461.63 g/mol, XLogP of 2.98, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[(E)-3-oxo-3-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-1-yl]prop-1-enyl]benzenesulfonamide is sourced from PubChem (CID 55784142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).