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

C25H26ClN3O4S — CID 23100030

IUPAC(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[2-(4-methylsulfonylpiperazin-1-yl)phenyl]prop-2-enamide
SMILESCc1ccc(-c2ccc(/C=C/C(=O)Nc3ccccc3N3CCN(S(C)(=O)=O)CC3)o2)cc1Cl
InChIInChI=1S/C25H26ClN3O4S/c1-18-7-8-19(17-21(18)26)24-11-9-20(33-24)10-12-25(30)27-22-5-3-4-6-23(22)28-13-15-29(16-14-28)34(2,31)32/h3-12,17H,13-16H2,1-2H3,(H,27,30)/b12-10+
InChIKeyZZESHBNBXPNNMK-ZRDIBKRKSA-N
MW500.02 g/mol
LogP4.64
Rot. Bonds6

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

(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[2-(4-methylsulfonylpiperazin-1-yl)phenyl]prop-2-enamide (PubChem CID 23100030) has the molecular formula C25H26ClN3O4S and a molecular weight of 500.02 g/mol. Its IUPAC name is (E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[2-(4-methylsulfonylpiperazin-1-yl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[2-(4-methylsulfonylpiperazin-1-yl)phenyl]prop-2-enamide
PubChem CID23100030
Molecular FormulaC25H26ClN3O4S
Molecular Weight500.02 g/mol
Exact Mass499.13
IUPAC Name(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[2-(4-methylsulfonylpiperazin-1-yl)phenyl]prop-2-enamide
SMILESCc1ccc(-c2ccc(/C=C/C(=O)Nc3ccccc3N3CCN(S(C)(=O)=O)CC3)o2)cc1Cl
InChIInChI=1S/C25H26ClN3O4S/c1-18-7-8-19(17-21(18)26)24-11-9-20(33-24)10-12-25(30)27-22-5-3-4-6-23(22)28-13-15-29(16-14-28)34(2,31)32/h3-12,17H,13-16H2,1-2H3,(H,27,30)/b12-10+
InChIKeyZZESHBNBXPNNMK-ZRDIBKRKSA-N
XLogP4.64
TPSA82.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.02
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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
3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-(2-fluorophenyl)prop-2-enamide
CID 3913972
(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[[2-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]prop-2-enamide
CID 23099437
(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[[4-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]prop-2-enamide
CID 21170068
(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-(2,3-dichlorophenyl)prop-2-enamide
CID 6303145
(E)-3-(furan-2-yl)-N-[2-(4-methylsulfonylpiperazin-1-yl)phenyl]prop-2-enamide
CID 6110387
(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-(3-chloro-4-pyrrolidin-1-ylphenyl)prop-2-enamide
CID 22781365
(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-(2,4-dichlorophenyl)prop-2-enamide
CID 19631584
(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-(4-iodo-2,5-dimethylphenyl)prop-2-enamide
CID 6303148
3-[[(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enoyl]amino]-4-methylbenzoic acid
CID 28678387
2,4-dichloro-5-[[(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enoyl]amino]benzoic acid
CID 28678379
(E)-N-[2-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 17319208

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[2-(4-methylsulfonylpiperazin-1-yl)phenyl]prop-2-enamide?
The IUPAC name of (E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[2-(4-methylsulfonylpiperazin-1-yl)phenyl]prop-2-enamide (CID 23100030) is (E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[2-(4-methylsulfonylpiperazin-1-yl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[2-(4-methylsulfonylpiperazin-1-yl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[2-(4-methylsulfonylpiperazin-1-yl)phenyl]prop-2-enamide is Cc1ccc(-c2ccc(/C=C/C(=O)Nc3ccccc3N3CCN(S(C)(=O)=O)CC3)o2)cc1Cl.
What is the InChIKey of (E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[2-(4-methylsulfonylpiperazin-1-yl)phenyl]prop-2-enamide?
The InChIKey is ZZESHBNBXPNNMK-ZRDIBKRKSA-N. The full InChI is InChI=1S/C25H26ClN3O4S/c1-18-7-8-19(17-21(18)26)24-11-9-20(33-24)10-12-25(30)27-22-5-3-4-6-23(22)28-13-15-29(16-14-28)34(2,31)32/h3-12,17H,13-16H2,1-2H3,(H,27,30)/b12-10+.
What are the key properties of (E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[2-(4-methylsulfonylpiperazin-1-yl)phenyl]prop-2-enamide?
(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[2-(4-methylsulfonylpiperazin-1-yl)phenyl]prop-2-enamide has a molecular weight of 500.02 g/mol, XLogP of 4.64, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[2-(4-methylsulfonylpiperazin-1-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 23100030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).