N-[[6-(diethylamino)-3-pyridinyl]methyl]-3-[4-(ethylsulfamoyl)phenyl]prop-2-enamide

C21H28N4O3S — CID 55964932

IUPACN-[[6-(diethylamino)-3-pyridinyl]methyl]-3-[4-(ethylsulfamoyl)phenyl]prop-2-enamide
SMILESCCNS(=O)(=O)c1ccc(C=CC(=O)NCc2ccc(N(CC)CC)nc2)cc1
InChIInChI=1S/C21H28N4O3S/c1-4-24-29(27,28)19-11-7-17(8-12-19)10-14-21(26)23-16-18-9-13-20(22-15-18)25(5-2)6-3/h7-15,24H,4-6,16H2,1-3H3,(H,23,26)
InChIKeyDMEBBZCETMIFPP-UHFFFAOYSA-N
MW416.55 g/mol
LogP2.56
Rot. Bonds10

About N-[[6-(diethylamino)-3-pyridinyl]methyl]-3-[4-(ethylsulfamoyl)phenyl]prop-2-enamide

N-[[6-(diethylamino)-3-pyridinyl]methyl]-3-[4-(ethylsulfamoyl)phenyl]prop-2-enamide (PubChem CID 55964932) has the molecular formula C21H28N4O3S and a molecular weight of 416.55 g/mol. Its IUPAC name is N-[[6-(diethylamino)-3-pyridinyl]methyl]-3-[4-(ethylsulfamoyl)phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[[6-(diethylamino)-3-pyridinyl]methyl]-3-[4-(ethylsulfamoyl)phenyl]prop-2-enamide
PubChem CID55964932
Molecular FormulaC21H28N4O3S
Molecular Weight416.55 g/mol
Exact Mass416.19
IUPAC NameN-[[6-(diethylamino)-3-pyridinyl]methyl]-3-[4-(ethylsulfamoyl)phenyl]prop-2-enamide
SMILESCCNS(=O)(=O)c1ccc(C=CC(=O)NCc2ccc(N(CC)CC)nc2)cc1
InChIInChI=1S/C21H28N4O3S/c1-4-24-29(27,28)19-11-7-17(8-12-19)10-14-21(26)23-16-18-9-13-20(22-15-18)25(5-2)6-3/h7-15,24H,4-6,16H2,1-3H3,(H,23,26)
InChIKeyDMEBBZCETMIFPP-UHFFFAOYSA-N
XLogP2.56
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.55
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[[6-(dimethylamino)-3-pyridinyl]methyl]-3-[4-(methylsulfamoyl)phenyl]prop-2-enamide
CID 55621168
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[[6-(diethylamino)-3-pyridinyl]methyl]prop-2-enamide
CID 98807950
(E)-3-[4-(diethylsulfamoyl)phenyl]-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 26591286
(E)-N-[(4-chlorophenyl)methyl]-3-[4-(methylsulfamoyl)phenyl]prop-2-enamide
CID 25296226
N-[2-[[(E)-3-[4-(ethylsulfamoyl)phenyl]prop-2-enoyl]amino]ethyl]benzamide
CID 38826839
N-[[6-(diethylamino)-3-pyridinyl]methyl]naphthalene-2-sulfonamide
CID 55729077
(E)-3-(4-chlorophenyl)-N-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]prop-2-enamide
CID 108759033
(E)-3-(4-aminophenyl)-N-[(6-methyl-3-pyridinyl)methyl]prop-2-enamide
CID 115344050
2-amino-N-[[6-(diethylamino)-3-pyridinyl]methyl]-2-methylpropanamide
CID 119846340
5-(tert-butylsulfamoyl)-N-[[6-(diethylamino)-3-pyridinyl]methyl]-2-methylbenzamide
CID 55743450
(E)-3-[4-(diethylsulfamoyl)phenyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]prop-2-enamide
CID 24584151
2-(4-aminophenyl)-N-[[6-(diethylamino)-3-pyridinyl]methyl]acetamide
CID 119846342

Frequently Asked Questions

What is the IUPAC name of N-[[6-(diethylamino)-3-pyridinyl]methyl]-3-[4-(ethylsulfamoyl)phenyl]prop-2-enamide?
The IUPAC name of N-[[6-(diethylamino)-3-pyridinyl]methyl]-3-[4-(ethylsulfamoyl)phenyl]prop-2-enamide (CID 55964932) is N-[[6-(diethylamino)-3-pyridinyl]methyl]-3-[4-(ethylsulfamoyl)phenyl]prop-2-enamide.
What is the SMILES notation for N-[[6-(diethylamino)-3-pyridinyl]methyl]-3-[4-(ethylsulfamoyl)phenyl]prop-2-enamide?
The canonical SMILES for N-[[6-(diethylamino)-3-pyridinyl]methyl]-3-[4-(ethylsulfamoyl)phenyl]prop-2-enamide is CCNS(=O)(=O)c1ccc(C=CC(=O)NCc2ccc(N(CC)CC)nc2)cc1.
What is the InChIKey of N-[[6-(diethylamino)-3-pyridinyl]methyl]-3-[4-(ethylsulfamoyl)phenyl]prop-2-enamide?
The InChIKey is DMEBBZCETMIFPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O3S/c1-4-24-29(27,28)19-11-7-17(8-12-19)10-14-21(26)23-16-18-9-13-20(22-15-18)25(5-2)6-3/h7-15,24H,4-6,16H2,1-3H3,(H,23,26).
What are the key properties of N-[[6-(diethylamino)-3-pyridinyl]methyl]-3-[4-(ethylsulfamoyl)phenyl]prop-2-enamide?
N-[[6-(diethylamino)-3-pyridinyl]methyl]-3-[4-(ethylsulfamoyl)phenyl]prop-2-enamide has a molecular weight of 416.55 g/mol, XLogP of 2.56, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-(diethylamino)-3-pyridinyl]methyl]-3-[4-(ethylsulfamoyl)phenyl]prop-2-enamide is sourced from PubChem (CID 55964932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).