N,N-diethyl-3-[[[(E)-3-quinolin-8-ylprop-2-enoyl]amino]carbamoyl]benzenesulfonamide

C23H24N4O4S — CID 24623463

IUPACN,N-diethyl-3-[[[(E)-3-quinolin-8-ylprop-2-enoyl]amino]carbamoyl]benzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1cccc(C(=O)NNC(=O)/C=C/c2cccc3cccnc23)c1
InChIInChI=1S/C23H24N4O4S/c1-3-27(4-2)32(30,31)20-12-6-10-19(16-20)23(29)26-25-21(28)14-13-18-9-5-8-17-11-7-15-24-22(17)18/h5-16H,3-4H2,1-2H3,(H,25,28)(H,26,29)/b14-13+
InChIKeyOHYUIAZBTAXOEV-BUHFOSPRSA-N
MW452.54 g/mol
LogP2.74
Rot. Bonds7

About N,N-diethyl-3-[[[(E)-3-quinolin-8-ylprop-2-enoyl]amino]carbamoyl]benzenesulfonamide

N,N-diethyl-3-[[[(E)-3-quinolin-8-ylprop-2-enoyl]amino]carbamoyl]benzenesulfonamide (PubChem CID 24623463) has the molecular formula C23H24N4O4S and a molecular weight of 452.54 g/mol. Its IUPAC name is N,N-diethyl-3-[[[(E)-3-quinolin-8-ylprop-2-enoyl]amino]carbamoyl]benzenesulfonamide.

Molecular Properties

Compound NameN,N-diethyl-3-[[[(E)-3-quinolin-8-ylprop-2-enoyl]amino]carbamoyl]benzenesulfonamide
PubChem CID24623463
Molecular FormulaC23H24N4O4S
Molecular Weight452.54 g/mol
Exact Mass452.15
IUPAC NameN,N-diethyl-3-[[[(E)-3-quinolin-8-ylprop-2-enoyl]amino]carbamoyl]benzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1cccc(C(=O)NNC(=O)/C=C/c2cccc3cccnc23)c1
InChIInChI=1S/C23H24N4O4S/c1-3-27(4-2)32(30,31)20-12-6-10-19(16-20)23(29)26-25-21(28)14-13-18-9-5-8-17-11-7-15-24-22(17)18/h5-16H,3-4H2,1-2H3,(H,25,28)(H,26,29)/b14-13+
InChIKeyOHYUIAZBTAXOEV-BUHFOSPRSA-N
XLogP2.74
TPSA108.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.54
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[3-(dimethylsulfamoyl)phenyl]-3-quinolin-8-ylprop-2-enamide
CID 51333611
2,5-dimethyl-N'-[(E)-3-quinolin-8-ylprop-2-enoyl]furan-3-carbohydrazide
CID 51333730
[2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate
CID 16607710
N-ethyl-3-[[(E)-3-quinolin-8-ylprop-2-enoyl]amino]benzamide
CID 18152898
(E)-N-[5-(dimethylsulfamoyl)-2-methylphenyl]-3-quinolin-8-ylprop-2-enamide
CID 51333665
3-[[(3,4-dichlorobenzoyl)amino]carbamoyl]-N,N-diethylbenzenesulfonamide
CID 26654573
(E)-N'-(2-phenylacetyl)-3-quinolin-8-ylprop-2-enehydrazide
CID 24623966
N-methyl-3-[[(E)-3-quinolin-8-ylprop-2-enoyl]amino]benzamide
CID 51333826
3-(diethylsulfamoyl)-N-methylbenzamide
CID 47099917
N,N-diethyl-3-[[(2-naphthalen-2-ylacetyl)amino]carbamoyl]benzenesulfonamide
CID 46651853
N,N-dimethyl-3-[[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]carbamoyl]benzenesulfonamide
CID 9427950
N,N-diethyl-3-[(3-methylbutanoylamino)carbamoyl]benzenesulfonamide
CID 26654579

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-3-[[[(E)-3-quinolin-8-ylprop-2-enoyl]amino]carbamoyl]benzenesulfonamide?
The IUPAC name of N,N-diethyl-3-[[[(E)-3-quinolin-8-ylprop-2-enoyl]amino]carbamoyl]benzenesulfonamide (CID 24623463) is N,N-diethyl-3-[[[(E)-3-quinolin-8-ylprop-2-enoyl]amino]carbamoyl]benzenesulfonamide.
What is the SMILES notation for N,N-diethyl-3-[[[(E)-3-quinolin-8-ylprop-2-enoyl]amino]carbamoyl]benzenesulfonamide?
The canonical SMILES for N,N-diethyl-3-[[[(E)-3-quinolin-8-ylprop-2-enoyl]amino]carbamoyl]benzenesulfonamide is CCN(CC)S(=O)(=O)c1cccc(C(=O)NNC(=O)/C=C/c2cccc3cccnc23)c1.
What is the InChIKey of N,N-diethyl-3-[[[(E)-3-quinolin-8-ylprop-2-enoyl]amino]carbamoyl]benzenesulfonamide?
The InChIKey is OHYUIAZBTAXOEV-BUHFOSPRSA-N. The full InChI is InChI=1S/C23H24N4O4S/c1-3-27(4-2)32(30,31)20-12-6-10-19(16-20)23(29)26-25-21(28)14-13-18-9-5-8-17-11-7-15-24-22(17)18/h5-16H,3-4H2,1-2H3,(H,25,28)(H,26,29)/b14-13+.
What are the key properties of N,N-diethyl-3-[[[(E)-3-quinolin-8-ylprop-2-enoyl]amino]carbamoyl]benzenesulfonamide?
N,N-diethyl-3-[[[(E)-3-quinolin-8-ylprop-2-enoyl]amino]carbamoyl]benzenesulfonamide has a molecular weight of 452.54 g/mol, XLogP of 2.74, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-3-[[[(E)-3-quinolin-8-ylprop-2-enoyl]amino]carbamoyl]benzenesulfonamide is sourced from PubChem (CID 24623463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).