methyl 2-methyl-5-[(E)-3-[4-(4-methylpiperazin-1-yl)sulfonylanilino]-3-oxoprop-1-enyl]furan-3-carboxylate

C21H25N3O6S — CID 24535146

IUPACmethyl 2-methyl-5-[(E)-3-[4-(4-methylpiperazin-1-yl)sulfonylanilino]-3-oxoprop-1-enyl]furan-3-carboxylate
SMILESCOC(=O)c1cc(/C=C/C(=O)Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)oc1C
InChIInChI=1S/C21H25N3O6S/c1-15-19(21(26)29-3)14-17(30-15)6-9-20(25)22-16-4-7-18(8-5-16)31(27,28)24-12-10-23(2)11-13-24/h4-9,14H,10-13H2,1-3H3,(H,22,25)/b9-6+
InChIKeyUXZAPUYXYJILAN-RMKNXTFCSA-N
MW447.51 g/mol
LogP1.96
Rot. Bonds6

About methyl 2-methyl-5-[(E)-3-[4-(4-methylpiperazin-1-yl)sulfonylanilino]-3-oxoprop-1-enyl]furan-3-carboxylate

methyl 2-methyl-5-[(E)-3-[4-(4-methylpiperazin-1-yl)sulfonylanilino]-3-oxoprop-1-enyl]furan-3-carboxylate (PubChem CID 24535146) has the molecular formula C21H25N3O6S and a molecular weight of 447.51 g/mol. Its IUPAC name is methyl 2-methyl-5-[(E)-3-[4-(4-methylpiperazin-1-yl)sulfonylanilino]-3-oxoprop-1-enyl]furan-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-methyl-5-[(E)-3-[4-(4-methylpiperazin-1-yl)sulfonylanilino]-3-oxoprop-1-enyl]furan-3-carboxylate
PubChem CID24535146
Molecular FormulaC21H25N3O6S
Molecular Weight447.51 g/mol
Exact Mass447.15
IUPAC Namemethyl 2-methyl-5-[(E)-3-[4-(4-methylpiperazin-1-yl)sulfonylanilino]-3-oxoprop-1-enyl]furan-3-carboxylate
SMILESCOC(=O)c1cc(/C=C/C(=O)Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)oc1C
InChIInChI=1S/C21H25N3O6S/c1-15-19(21(26)29-3)14-17(30-15)6-9-20(25)22-16-4-7-18(8-5-16)31(27,28)24-12-10-23(2)11-13-24/h4-9,14H,10-13H2,1-3H3,(H,22,25)/b9-6+
InChIKeyUXZAPUYXYJILAN-RMKNXTFCSA-N
XLogP1.96
TPSA109.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-methoxyphenyl)-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]prop-2-enamide
CID 6211762
N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]acetamide
CID 764494
methyl 3-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamoyl]benzoate
CID 17175247
N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]acetamide;hydrate
CID 139066606
(E)-3-(5-methylfuran-2-yl)-N-[(4-piperidin-1-ylsulfonylphenyl)carbamothioyl]prop-2-enamide
CID 6171405
(E)-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-3-(4-oxochromen-3-yl)prop-2-enamide
CID 108805887
(Z)-N-(4-morpholin-4-ylsulfonylphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 2330677
(E)-N-(4-methylphenyl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 2664919
(E)-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]prop-2-enamide
CID 55395246
(E)-N-(4-piperidin-1-ylsulfonylphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 2331637
N-[4-(azepan-1-ylsulfonyl)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 4613238
(E)-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]-3-naphthalen-1-ylprop-2-enamide
CID 6211802

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-5-[(E)-3-[4-(4-methylpiperazin-1-yl)sulfonylanilino]-3-oxoprop-1-enyl]furan-3-carboxylate?
The IUPAC name of methyl 2-methyl-5-[(E)-3-[4-(4-methylpiperazin-1-yl)sulfonylanilino]-3-oxoprop-1-enyl]furan-3-carboxylate (CID 24535146) is methyl 2-methyl-5-[(E)-3-[4-(4-methylpiperazin-1-yl)sulfonylanilino]-3-oxoprop-1-enyl]furan-3-carboxylate.
What is the SMILES notation for methyl 2-methyl-5-[(E)-3-[4-(4-methylpiperazin-1-yl)sulfonylanilino]-3-oxoprop-1-enyl]furan-3-carboxylate?
The canonical SMILES for methyl 2-methyl-5-[(E)-3-[4-(4-methylpiperazin-1-yl)sulfonylanilino]-3-oxoprop-1-enyl]furan-3-carboxylate is COC(=O)c1cc(/C=C/C(=O)Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)oc1C.
What is the InChIKey of methyl 2-methyl-5-[(E)-3-[4-(4-methylpiperazin-1-yl)sulfonylanilino]-3-oxoprop-1-enyl]furan-3-carboxylate?
The InChIKey is UXZAPUYXYJILAN-RMKNXTFCSA-N. The full InChI is InChI=1S/C21H25N3O6S/c1-15-19(21(26)29-3)14-17(30-15)6-9-20(25)22-16-4-7-18(8-5-16)31(27,28)24-12-10-23(2)11-13-24/h4-9,14H,10-13H2,1-3H3,(H,22,25)/b9-6+.
What are the key properties of methyl 2-methyl-5-[(E)-3-[4-(4-methylpiperazin-1-yl)sulfonylanilino]-3-oxoprop-1-enyl]furan-3-carboxylate?
methyl 2-methyl-5-[(E)-3-[4-(4-methylpiperazin-1-yl)sulfonylanilino]-3-oxoprop-1-enyl]furan-3-carboxylate has a molecular weight of 447.51 g/mol, XLogP of 1.96, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-5-[(E)-3-[4-(4-methylpiperazin-1-yl)sulfonylanilino]-3-oxoprop-1-enyl]furan-3-carboxylate is sourced from PubChem (CID 24535146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).