N-methyl-4-[(E)-3-[4-(4-methylpiperidin-1-yl)sulfonylanilino]-3-oxoprop-1-enyl]benzamide

C23H27N3O4S — CID 55558522

IUPACN-methyl-4-[(E)-3-[4-(4-methylpiperidin-1-yl)sulfonylanilino]-3-oxoprop-1-enyl]benzamide
SMILESCNC(=O)c1ccc(/C=C/C(=O)Nc2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)cc1
InChIInChI=1S/C23H27N3O4S/c1-17-13-15-26(16-14-17)31(29,30)21-10-8-20(9-11-21)25-22(27)12-5-18-3-6-19(7-4-18)23(28)24-2/h3-12,17H,13-16H2,1-2H3,(H,24,28)(H,25,27)/b12-5+
InChIKeyZIHMRGOWAMPNHF-LFYBBSHMSA-N
MW441.55 g/mol
LogP3.12
Rot. Bonds6

About N-methyl-4-[(E)-3-[4-(4-methylpiperidin-1-yl)sulfonylanilino]-3-oxoprop-1-enyl]benzamide

N-methyl-4-[(E)-3-[4-(4-methylpiperidin-1-yl)sulfonylanilino]-3-oxoprop-1-enyl]benzamide (PubChem CID 55558522) has the molecular formula C23H27N3O4S and a molecular weight of 441.55 g/mol. Its IUPAC name is N-methyl-4-[(E)-3-[4-(4-methylpiperidin-1-yl)sulfonylanilino]-3-oxoprop-1-enyl]benzamide.

Molecular Properties

Compound NameN-methyl-4-[(E)-3-[4-(4-methylpiperidin-1-yl)sulfonylanilino]-3-oxoprop-1-enyl]benzamide
PubChem CID55558522
Molecular FormulaC23H27N3O4S
Molecular Weight441.55 g/mol
Exact Mass441.17
IUPAC NameN-methyl-4-[(E)-3-[4-(4-methylpiperidin-1-yl)sulfonylanilino]-3-oxoprop-1-enyl]benzamide
SMILESCNC(=O)c1ccc(/C=C/C(=O)Nc2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)cc1
InChIInChI=1S/C23H27N3O4S/c1-17-13-15-26(16-14-17)31(29,30)21-10-8-20(9-11-21)25-22(27)12-5-18-3-6-19(7-4-18)23(28)24-2/h3-12,17H,13-16H2,1-2H3,(H,24,28)(H,25,27)/b12-5+
InChIKeyZIHMRGOWAMPNHF-LFYBBSHMSA-N
XLogP3.12
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.55
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-methylphenyl)-N-[[4-(4-methylpiperidin-1-yl)sulfonylphenyl]carbamothioyl]prop-2-enamide
CID 6122087
4-[(E)-3-[3-(azepan-1-ylsulfonyl)anilino]-3-oxoprop-1-enyl]-N-methylbenzamide
CID 55558580
4-fluoro-N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]benzamide
CID 1010611
4-[(E)-3-(4-acetamidoanilino)-3-oxoprop-1-enyl]-N-methylbenzamide
CID 134040656
3-(4-hydroxyphenyl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-enamide
CID 146421331
N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-3-(oxolan-2-yl)prop-2-enamide
CID 91465825
N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-4-(propanoylamino)benzamide
CID 3307989
4-(4-methylpiperidin-1-yl)sulfonyl-N-[4-(trifluoromethyl)phenyl]benzamide
CID 18274530
N-methyl-4-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]benzamide
CID 9164572
3-phenyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-enamide
CID 1334857
(E)-N-(4-methylphenyl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 2664919
4-[(E)-3-[4-(carbamoylamino)anilino]-3-oxoprop-1-enyl]-N-methylbenzamide
CID 46557826

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[(E)-3-[4-(4-methylpiperidin-1-yl)sulfonylanilino]-3-oxoprop-1-enyl]benzamide?
The IUPAC name of N-methyl-4-[(E)-3-[4-(4-methylpiperidin-1-yl)sulfonylanilino]-3-oxoprop-1-enyl]benzamide (CID 55558522) is N-methyl-4-[(E)-3-[4-(4-methylpiperidin-1-yl)sulfonylanilino]-3-oxoprop-1-enyl]benzamide.
What is the SMILES notation for N-methyl-4-[(E)-3-[4-(4-methylpiperidin-1-yl)sulfonylanilino]-3-oxoprop-1-enyl]benzamide?
The canonical SMILES for N-methyl-4-[(E)-3-[4-(4-methylpiperidin-1-yl)sulfonylanilino]-3-oxoprop-1-enyl]benzamide is CNC(=O)c1ccc(/C=C/C(=O)Nc2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)cc1.
What is the InChIKey of N-methyl-4-[(E)-3-[4-(4-methylpiperidin-1-yl)sulfonylanilino]-3-oxoprop-1-enyl]benzamide?
The InChIKey is ZIHMRGOWAMPNHF-LFYBBSHMSA-N. The full InChI is InChI=1S/C23H27N3O4S/c1-17-13-15-26(16-14-17)31(29,30)21-10-8-20(9-11-21)25-22(27)12-5-18-3-6-19(7-4-18)23(28)24-2/h3-12,17H,13-16H2,1-2H3,(H,24,28)(H,25,27)/b12-5+.
What are the key properties of N-methyl-4-[(E)-3-[4-(4-methylpiperidin-1-yl)sulfonylanilino]-3-oxoprop-1-enyl]benzamide?
N-methyl-4-[(E)-3-[4-(4-methylpiperidin-1-yl)sulfonylanilino]-3-oxoprop-1-enyl]benzamide has a molecular weight of 441.55 g/mol, XLogP of 3.12, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[(E)-3-[4-(4-methylpiperidin-1-yl)sulfonylanilino]-3-oxoprop-1-enyl]benzamide is sourced from PubChem (CID 55558522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).