N-methyl-4-[3-[3-[(1-methylazepan-2-ylidene)amino]sulfonylanilino]-3-oxoprop-1-enyl]benzamide

C24H28N4O4S — CID 55813443

IUPACN-methyl-4-[3-[3-[(1-methylazepan-2-ylidene)amino]sulfonylanilino]-3-oxoprop-1-enyl]benzamide
SMILESCNC(=O)c1ccc(C=CC(=O)Nc2cccc(S(=O)(=O)N=C3CCCCCN3C)c2)cc1
InChIInChI=1S/C24H28N4O4S/c1-25-24(30)19-13-10-18(11-14-19)12-15-23(29)26-20-7-6-8-21(17-20)33(31,32)27-22-9-4-3-5-16-28(22)2/h6-8,10-15,17H,3-5,9,16H2,1-2H3,(H,25,30)(H,26,29)
InChIKeyJBQAWWWLPDITQB-UHFFFAOYSA-N
MW468.58 g/mol
LogP3.29
Rot. Bonds6

About N-methyl-4-[3-[3-[(1-methylazepan-2-ylidene)amino]sulfonylanilino]-3-oxoprop-1-enyl]benzamide

N-methyl-4-[3-[3-[(1-methylazepan-2-ylidene)amino]sulfonylanilino]-3-oxoprop-1-enyl]benzamide (PubChem CID 55813443) has the molecular formula C24H28N4O4S and a molecular weight of 468.58 g/mol. Its IUPAC name is N-methyl-4-[3-[3-[(1-methylazepan-2-ylidene)amino]sulfonylanilino]-3-oxoprop-1-enyl]benzamide.

Molecular Properties

Compound NameN-methyl-4-[3-[3-[(1-methylazepan-2-ylidene)amino]sulfonylanilino]-3-oxoprop-1-enyl]benzamide
PubChem CID55813443
Molecular FormulaC24H28N4O4S
Molecular Weight468.58 g/mol
Exact Mass468.18
IUPAC NameN-methyl-4-[3-[3-[(1-methylazepan-2-ylidene)amino]sulfonylanilino]-3-oxoprop-1-enyl]benzamide
SMILESCNC(=O)c1ccc(C=CC(=O)Nc2cccc(S(=O)(=O)N=C3CCCCCN3C)c2)cc1
InChIInChI=1S/C24H28N4O4S/c1-25-24(30)19-13-10-18(11-14-19)12-15-23(29)26-20-7-6-8-21(17-20)33(31,32)27-22-9-4-3-5-16-28(22)2/h6-8,10-15,17H,3-5,9,16H2,1-2H3,(H,25,30)(H,26,29)
InChIKeyJBQAWWWLPDITQB-UHFFFAOYSA-N
XLogP3.29
TPSA107.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.58
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[(E)-3-[3-(azepan-1-ylsulfonyl)anilino]-3-oxoprop-1-enyl]-N-methylbenzamide
CID 55558580
N-[3-[(1-methylazepan-2-ylidene)amino]sulfonylphenyl]-3-thiophen-2-ylprop-2-enamide
CID 75895039
N-[3-[(E)-(1-methylazepan-2-ylidene)amino]sulfonylphenyl]acetamide
CID 166180766
3-(5-bromothiophen-2-yl)-N-[3-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]prop-2-enamide
CID 76866032
N-[3-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-4-methylsulfonylbenzamide
CID 51957722
N-[3-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-4-propan-2-ylbenzamide
CID 55881637
(E)-N-[3-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-3-quinolin-8-ylprop-2-enamide
CID 60530655
3-(dimethylamino)-N-[3-[(Z)-(1-methylazepan-2-ylidene)amino]sulfonylphenyl]benzamide
CID 60549464
N-[3-[(E)-(1-methylazepan-2-ylidene)amino]sulfonylphenyl]-4-(4-methylphenyl)-4-oxobutanamide
CID 55992179
N-[2-[3-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylanilino]-2-oxo-1-phenylethyl]benzamide
CID 55768322
N-[3-[(E)-(1-methylazepan-2-ylidene)amino]sulfonylphenyl]thiadiazole-5-carboxamide
CID 55920328
2-chloro-N-[3-[(E)-(1-methylazepan-2-ylidene)amino]sulfonylphenyl]pyridine-3-carboxamide
CID 60549421

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[3-[3-[(1-methylazepan-2-ylidene)amino]sulfonylanilino]-3-oxoprop-1-enyl]benzamide?
The IUPAC name of N-methyl-4-[3-[3-[(1-methylazepan-2-ylidene)amino]sulfonylanilino]-3-oxoprop-1-enyl]benzamide (CID 55813443) is N-methyl-4-[3-[3-[(1-methylazepan-2-ylidene)amino]sulfonylanilino]-3-oxoprop-1-enyl]benzamide.
What is the SMILES notation for N-methyl-4-[3-[3-[(1-methylazepan-2-ylidene)amino]sulfonylanilino]-3-oxoprop-1-enyl]benzamide?
The canonical SMILES for N-methyl-4-[3-[3-[(1-methylazepan-2-ylidene)amino]sulfonylanilino]-3-oxoprop-1-enyl]benzamide is CNC(=O)c1ccc(C=CC(=O)Nc2cccc(S(=O)(=O)N=C3CCCCCN3C)c2)cc1.
What is the InChIKey of N-methyl-4-[3-[3-[(1-methylazepan-2-ylidene)amino]sulfonylanilino]-3-oxoprop-1-enyl]benzamide?
The InChIKey is JBQAWWWLPDITQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O4S/c1-25-24(30)19-13-10-18(11-14-19)12-15-23(29)26-20-7-6-8-21(17-20)33(31,32)27-22-9-4-3-5-16-28(22)2/h6-8,10-15,17H,3-5,9,16H2,1-2H3,(H,25,30)(H,26,29).
What are the key properties of N-methyl-4-[3-[3-[(1-methylazepan-2-ylidene)amino]sulfonylanilino]-3-oxoprop-1-enyl]benzamide?
N-methyl-4-[3-[3-[(1-methylazepan-2-ylidene)amino]sulfonylanilino]-3-oxoprop-1-enyl]benzamide has a molecular weight of 468.58 g/mol, XLogP of 3.29, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[3-[3-[(1-methylazepan-2-ylidene)amino]sulfonylanilino]-3-oxoprop-1-enyl]benzamide is sourced from PubChem (CID 55813443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).