(E)-N-[1-[2-[2-(2-chlorophenyl)quinoline-4-carbonyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-phenylethenesulfonamide

C29H27ClN4O4S — CID 6218991

IUPAC(E)-N-[1-[2-[2-(2-chlorophenyl)quinoline-4-carbonyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-phenylethenesulfonamide
SMILESCC(C)C(NS(=O)(=O)/C=C/c1ccccc1)C(=O)NNC(=O)c1cc(-c2ccccc2Cl)nc2ccccc12
InChIInChI=1S/C29H27ClN4O4S/c1-19(2)27(34-39(37,38)17-16-20-10-4-3-5-11-20)29(36)33-32-28(35)23-18-26(22-13-6-8-14-24(22)30)31-25-15-9-7-12-21(23)25/h3-19,27,34H,1-2H3,(H,32,35)(H,33,36)/b17-16+
InChIKeyGBBNBAPMPLVPDY-WUKNDPDISA-N
MW563.08 g/mol
LogP4.93
Rot. Bonds8

About (E)-N-[1-[2-[2-(2-chlorophenyl)quinoline-4-carbonyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-phenylethenesulfonamide

(E)-N-[1-[2-[2-(2-chlorophenyl)quinoline-4-carbonyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-phenylethenesulfonamide (PubChem CID 6218991) has the molecular formula C29H27ClN4O4S and a molecular weight of 563.08 g/mol. Its IUPAC name is (E)-N-[1-[2-[2-(2-chlorophenyl)quinoline-4-carbonyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-phenylethenesulfonamide.

Molecular Properties

Compound Name(E)-N-[1-[2-[2-(2-chlorophenyl)quinoline-4-carbonyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-phenylethenesulfonamide
PubChem CID6218991
Molecular FormulaC29H27ClN4O4S
Molecular Weight563.08 g/mol
Exact Mass562.14
IUPAC Name(E)-N-[1-[2-[2-(2-chlorophenyl)quinoline-4-carbonyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-phenylethenesulfonamide
SMILESCC(C)C(NS(=O)(=O)/C=C/c1ccccc1)C(=O)NNC(=O)c1cc(-c2ccccc2Cl)nc2ccccc12
InChIInChI=1S/C29H27ClN4O4S/c1-19(2)27(34-39(37,38)17-16-20-10-4-3-5-11-20)29(36)33-32-28(35)23-18-26(22-13-6-8-14-24(22)30)31-25-15-9-7-12-21(23)25/h3-19,27,34H,1-2H3,(H,32,35)(H,33,36)/b17-16+
InChIKeyGBBNBAPMPLVPDY-WUKNDPDISA-N
XLogP4.93
TPSA117.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.08
LogP ≤ 54.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(2S)-1-[2-[2-(2-chlorophenyl)quinoline-4-carbonyl]hydrazinyl]-1-oxopropan-2-yl]benzamide
CID 35781286
1-[[2-(2-chlorophenyl)quinoline-4-carbonyl]amino]-3-methylthiourea
CID 4500720
2-(2-chlorophenyl)-N-[2-[[2-(2-chlorophenyl)quinoline-4-carbonyl]amino]ethyl]quinoline-4-carboxamide
CID 4581581
4-[[[2-(2-chlorophenyl)quinoline-4-carbonyl]amino]carbamoyl]-N,N-dimethylpiperidine-1-carboxamide
CID 55792276
2-(2-chlorophenyl)-N'-(furan-3-carbonyl)quinoline-4-carbohydrazide
CID 27020677
2-(2-chlorophenyl)-N'-(pyridine-3-carbonyl)quinoline-4-carbohydrazide
CID 26641277
2-(2-chlorophenyl)-N'-(2-chloropyridine-4-carbonyl)quinoline-4-carbohydrazide
CID 46523882
2-(2-chlorophenyl)-N-[8-[[2-(2-chlorophenyl)quinoline-4-carbonyl]amino]octyl]quinoline-4-carboxamide
CID 5201132
2-(2-chlorophenyl)-N-[(3S)-3-[(R)-methylsulfinyl]butyl]quinoline-4-carboxamide
CID 97086947
2-(2-chlorophenyl)-N-(2,6-dimethylphenyl)quinoline-4-carboxamide
CID 5128996
2-(2-chlorophenyl)-N-(pentan-3-ylideneamino)quinoline-4-carboxamide
CID 16553720
2-(2-chlorophenyl)-N-[(4-sulfamoylphenyl)methyl]quinoline-4-carboxamide
CID 2168182

Frequently Asked Questions

What is the IUPAC name of (E)-N-[1-[2-[2-(2-chlorophenyl)quinoline-4-carbonyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-phenylethenesulfonamide?
The IUPAC name of (E)-N-[1-[2-[2-(2-chlorophenyl)quinoline-4-carbonyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-phenylethenesulfonamide (CID 6218991) is (E)-N-[1-[2-[2-(2-chlorophenyl)quinoline-4-carbonyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-phenylethenesulfonamide.
What is the SMILES notation for (E)-N-[1-[2-[2-(2-chlorophenyl)quinoline-4-carbonyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-phenylethenesulfonamide?
The canonical SMILES for (E)-N-[1-[2-[2-(2-chlorophenyl)quinoline-4-carbonyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-phenylethenesulfonamide is CC(C)C(NS(=O)(=O)/C=C/c1ccccc1)C(=O)NNC(=O)c1cc(-c2ccccc2Cl)nc2ccccc12.
What is the InChIKey of (E)-N-[1-[2-[2-(2-chlorophenyl)quinoline-4-carbonyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-phenylethenesulfonamide?
The InChIKey is GBBNBAPMPLVPDY-WUKNDPDISA-N. The full InChI is InChI=1S/C29H27ClN4O4S/c1-19(2)27(34-39(37,38)17-16-20-10-4-3-5-11-20)29(36)33-32-28(35)23-18-26(22-13-6-8-14-24(22)30)31-25-15-9-7-12-21(23)25/h3-19,27,34H,1-2H3,(H,32,35)(H,33,36)/b17-16+.
What are the key properties of (E)-N-[1-[2-[2-(2-chlorophenyl)quinoline-4-carbonyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-phenylethenesulfonamide?
(E)-N-[1-[2-[2-(2-chlorophenyl)quinoline-4-carbonyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-phenylethenesulfonamide has a molecular weight of 563.08 g/mol, XLogP of 4.93, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[1-[2-[2-(2-chlorophenyl)quinoline-4-carbonyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-phenylethenesulfonamide is sourced from PubChem (CID 6218991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).