N-[3-[(1-methylazepan-2-ylidene)amino]sulfonylphenyl]quinoline-4-carboxamide

C23H24N4O3S — CID 76867418

IUPACN-[3-[(1-methylazepan-2-ylidene)amino]sulfonylphenyl]quinoline-4-carboxamide
SMILESCN1CCCCCC1=NS(=O)(=O)c1cccc(NC(=O)c2ccnc3ccccc23)c1
InChIInChI=1S/C23H24N4O3S/c1-27-15-6-2-3-12-22(27)26-31(29,30)18-9-7-8-17(16-18)25-23(28)20-13-14-24-21-11-5-4-10-19(20)21/h4-5,7-11,13-14,16H,2-3,6,12,15H2,1H3,(H,25,28)
InChIKeyNRZYXNZKJFANCR-UHFFFAOYSA-N
MW436.54 g/mol
LogP4.08
Rot. Bonds4

About N-[3-[(1-methylazepan-2-ylidene)amino]sulfonylphenyl]quinoline-4-carboxamide

N-[3-[(1-methylazepan-2-ylidene)amino]sulfonylphenyl]quinoline-4-carboxamide (PubChem CID 76867418) has the molecular formula C23H24N4O3S and a molecular weight of 436.54 g/mol. Its IUPAC name is N-[3-[(1-methylazepan-2-ylidene)amino]sulfonylphenyl]quinoline-4-carboxamide.

Molecular Properties

Compound NameN-[3-[(1-methylazepan-2-ylidene)amino]sulfonylphenyl]quinoline-4-carboxamide
PubChem CID76867418
Molecular FormulaC23H24N4O3S
Molecular Weight436.54 g/mol
Exact Mass436.16
IUPAC NameN-[3-[(1-methylazepan-2-ylidene)amino]sulfonylphenyl]quinoline-4-carboxamide
SMILESCN1CCCCCC1=NS(=O)(=O)c1cccc(NC(=O)c2ccnc3ccccc23)c1
InChIInChI=1S/C23H24N4O3S/c1-27-15-6-2-3-12-22(27)26-31(29,30)18-9-7-8-17(16-18)25-23(28)20-13-14-24-21-11-5-4-10-19(20)21/h4-5,7-11,13-14,16H,2-3,6,12,15H2,1H3,(H,25,28)
InChIKeyNRZYXNZKJFANCR-UHFFFAOYSA-N
XLogP4.08
TPSA91.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.54
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-methyl-N-[3-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]quinoline-4-carboxamide
CID 55882150
2-chloro-N-[3-[(E)-(1-methylazepan-2-ylidene)amino]sulfonylphenyl]pyridine-3-carboxamide
CID 60549421
4-chloro-N-[3-[(E)-(1-methylazepan-2-ylidene)amino]sulfonylphenyl]pyridine-2-carboxamide
CID 55810712
N-[3-[(E)-(1-methylazepan-2-ylidene)amino]sulfonylphenyl]acetamide
CID 166180766
2-(difluoromethylsulfanyl)-N-[3-[(E)-(1-methylazepan-2-ylidene)amino]sulfonylphenyl]pyridine-3-carboxamide
CID 55992434
N-[3-[(E)-(1-methylazepan-2-ylidene)amino]sulfonylphenyl]thiadiazole-5-carboxamide
CID 55920328
2,5-dimethyl-N-[3-[(E)-(1-methylazepan-2-ylidene)amino]sulfonylphenyl]-1-pyridin-3-ylpyrrole-3-carboxamide
CID 55992188
3-(dimethylamino)-N-[3-[(Z)-(1-methylazepan-2-ylidene)amino]sulfonylphenyl]benzamide
CID 60549464
2-(N-methylanilino)-N-[3-[(Z)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]benzamide
CID 60530575
2-methyl-N-[3-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-1H-indole-3-carboxamide
CID 60557496
4-methyl-N-[3-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-1,3-thiazole-5-carboxamide
CID 60530494
N-[3-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-4-methylsulfonylbenzamide
CID 51957722

Frequently Asked Questions

What is the IUPAC name of N-[3-[(1-methylazepan-2-ylidene)amino]sulfonylphenyl]quinoline-4-carboxamide?
The IUPAC name of N-[3-[(1-methylazepan-2-ylidene)amino]sulfonylphenyl]quinoline-4-carboxamide (CID 76867418) is N-[3-[(1-methylazepan-2-ylidene)amino]sulfonylphenyl]quinoline-4-carboxamide.
What is the SMILES notation for N-[3-[(1-methylazepan-2-ylidene)amino]sulfonylphenyl]quinoline-4-carboxamide?
The canonical SMILES for N-[3-[(1-methylazepan-2-ylidene)amino]sulfonylphenyl]quinoline-4-carboxamide is CN1CCCCCC1=NS(=O)(=O)c1cccc(NC(=O)c2ccnc3ccccc23)c1.
What is the InChIKey of N-[3-[(1-methylazepan-2-ylidene)amino]sulfonylphenyl]quinoline-4-carboxamide?
The InChIKey is NRZYXNZKJFANCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O3S/c1-27-15-6-2-3-12-22(27)26-31(29,30)18-9-7-8-17(16-18)25-23(28)20-13-14-24-21-11-5-4-10-19(20)21/h4-5,7-11,13-14,16H,2-3,6,12,15H2,1H3,(H,25,28).
What are the key properties of N-[3-[(1-methylazepan-2-ylidene)amino]sulfonylphenyl]quinoline-4-carboxamide?
N-[3-[(1-methylazepan-2-ylidene)amino]sulfonylphenyl]quinoline-4-carboxamide has a molecular weight of 436.54 g/mol, XLogP of 4.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(1-methylazepan-2-ylidene)amino]sulfonylphenyl]quinoline-4-carboxamide is sourced from PubChem (CID 76867418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).