(E)-3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]prop-2-enamide

C24H23Cl2N3O4S — CID 17319511

IUPAC(E)-3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]prop-2-enamide
SMILESCS(=O)(=O)N1CCN(c2ccc(NC(=O)/C=C/c3ccc(-c4cccc(Cl)c4Cl)o3)cc2)CC1
InChIInChI=1S/C24H23Cl2N3O4S/c1-34(31,32)29-15-13-28(14-16-29)18-7-5-17(6-8-18)27-23(30)12-10-19-9-11-22(33-19)20-3-2-4-21(25)24(20)26/h2-12H,13-16H2,1H3,(H,27,30)/b12-10+
InChIKeyQSIZYXBDVGVUKX-ZRDIBKRKSA-N
MW520.44 g/mol
LogP4.99
Rot. Bonds6

About (E)-3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]prop-2-enamide

(E)-3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]prop-2-enamide (PubChem CID 17319511) has the molecular formula C24H23Cl2N3O4S and a molecular weight of 520.44 g/mol. Its IUPAC name is (E)-3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]prop-2-enamide
PubChem CID17319511
Molecular FormulaC24H23Cl2N3O4S
Molecular Weight520.44 g/mol
Exact Mass519.08
IUPAC Name(E)-3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]prop-2-enamide
SMILESCS(=O)(=O)N1CCN(c2ccc(NC(=O)/C=C/c3ccc(-c4cccc(Cl)c4Cl)o3)cc2)CC1
InChIInChI=1S/C24H23Cl2N3O4S/c1-34(31,32)29-15-13-28(14-16-29)18-7-5-17(6-8-18)27-23(30)12-10-19-9-11-22(33-19)20-3-2-4-21(25)24(20)26/h2-12H,13-16H2,1H3,(H,27,30)/b12-10+
InChIKeyQSIZYXBDVGVUKX-ZRDIBKRKSA-N
XLogP4.99
TPSA82.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.44
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[2-(4-methylsulfonylpiperazin-1-yl)phenyl]prop-2-enamide
CID 4238974
N-[4-(4-butanoylpiperazin-1-yl)phenyl]-3-[5-(3-chloro-2-methylphenyl)furan-2-yl]prop-2-enamide
CID 4909606
(E)-N-[4-(4-butanoylpiperazin-1-yl)phenyl]-3-[5-(3-chloro-2-methylphenyl)furan-2-yl]prop-2-enamide
CID 6228555
(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[[4-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]prop-2-enamide
CID 21170068
N-[2-(3-chloro-4-methylphenyl)benzotriazol-5-yl]-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 4555337
3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-naphthalen-2-ylprop-2-enamide
CID 4528607
N-[3-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 4010917
3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-pyridin-3-ylprop-2-enamide
CID 3996225
(E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-[4-(4-propanoylpiperazin-1-yl)phenyl]prop-2-enamide
CID 17117974
3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-(6-morpholin-4-yl-1,3-benzothiazol-2-yl)prop-2-enamide
CID 3987720
N-(1-azabicyclo[2.2.2]octan-3-yl)-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 3377513
N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 4544860

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]prop-2-enamide?
The IUPAC name of (E)-3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]prop-2-enamide (CID 17319511) is (E)-3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]prop-2-enamide is CS(=O)(=O)N1CCN(c2ccc(NC(=O)/C=C/c3ccc(-c4cccc(Cl)c4Cl)o3)cc2)CC1.
What is the InChIKey of (E)-3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]prop-2-enamide?
The InChIKey is QSIZYXBDVGVUKX-ZRDIBKRKSA-N. The full InChI is InChI=1S/C24H23Cl2N3O4S/c1-34(31,32)29-15-13-28(14-16-29)18-7-5-17(6-8-18)27-23(30)12-10-19-9-11-22(33-19)20-3-2-4-21(25)24(20)26/h2-12H,13-16H2,1H3,(H,27,30)/b12-10+.
What are the key properties of (E)-3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]prop-2-enamide?
(E)-3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]prop-2-enamide has a molecular weight of 520.44 g/mol, XLogP of 4.99, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 17319511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).