(E)-3-(3-chloro-4-methylphenyl)-N-[4-fluoro-3-(methanesulfonamido)phenyl]prop-2-enamide

C17H16ClFN2O3S — CID 24659674

IUPAC(E)-3-(3-chloro-4-methylphenyl)-N-[4-fluoro-3-(methanesulfonamido)phenyl]prop-2-enamide
SMILESCc1ccc(/C=C/C(=O)Nc2ccc(F)c(NS(C)(=O)=O)c2)cc1Cl
InChIInChI=1S/C17H16ClFN2O3S/c1-11-3-4-12(9-14(11)18)5-8-17(22)20-13-6-7-15(19)16(10-13)21-25(2,23)24/h3-10,21H,1-2H3,(H,20,22)/b8-5+
InChIKeyRVQXMCBKJKAPPD-VMPITWQZSA-N
MW382.84 g/mol
LogP3.81
Rot. Bonds5

About (E)-3-(3-chloro-4-methylphenyl)-N-[4-fluoro-3-(methanesulfonamido)phenyl]prop-2-enamide

(E)-3-(3-chloro-4-methylphenyl)-N-[4-fluoro-3-(methanesulfonamido)phenyl]prop-2-enamide (PubChem CID 24659674) has the molecular formula C17H16ClFN2O3S and a molecular weight of 382.84 g/mol. Its IUPAC name is (E)-3-(3-chloro-4-methylphenyl)-N-[4-fluoro-3-(methanesulfonamido)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-chloro-4-methylphenyl)-N-[4-fluoro-3-(methanesulfonamido)phenyl]prop-2-enamide
PubChem CID24659674
Molecular FormulaC17H16ClFN2O3S
Molecular Weight382.84 g/mol
Exact Mass382.06
IUPAC Name(E)-3-(3-chloro-4-methylphenyl)-N-[4-fluoro-3-(methanesulfonamido)phenyl]prop-2-enamide
SMILESCc1ccc(/C=C/C(=O)Nc2ccc(F)c(NS(C)(=O)=O)c2)cc1Cl
InChIInChI=1S/C17H16ClFN2O3S/c1-11-3-4-12(9-14(11)18)5-8-17(22)20-13-6-7-15(19)16(10-13)21-25(2,23)24/h3-10,21H,1-2H3,(H,20,22)/b8-5+
InChIKeyRVQXMCBKJKAPPD-VMPITWQZSA-N
XLogP3.81
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.84
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3-amino-4-fluorophenyl)-N-(3-chloro-4-methylphenyl)prop-2-enamide
CID 39433531
(E)-N-(3-acetamido-4-methylphenyl)-3-(4-chlorophenyl)prop-2-enamide
CID 54777513
(E)-3-(3-chloro-4-methylphenyl)-N-(3,4-dimethoxyphenyl)prop-2-enamide
CID 26695081
(E)-N-(2,4-dichlorophenyl)-3-[4-(methanesulfonamido)phenyl]prop-2-enamide
CID 31244745
(E)-3-(3-chloro-4-methylphenyl)-N-(3-sulfamoylphenyl)prop-2-enamide
CID 9413091
(E)-3-(3-chloro-4-methylphenyl)-N-(3-hydroxyphenyl)prop-2-enamide
CID 78783784
N,3-bis(3,4-difluorophenyl)prop-2-enamide
CID 71420101
5-chloro-2-fluoro-N-[4-fluoro-3-(methanesulfonamido)phenyl]benzamide
CID 25487071
(E)-3-(3,4-dichlorophenyl)-N-[2-(methanesulfonamido)phenyl]prop-2-enamide
CID 35368313
(E)-3-(3-chloro-4-fluorophenyl)-N-(5-fluoro-2-methylphenyl)prop-2-enamide
CID 9097738
(E)-3-(2-chloro-6-fluorophenyl)-N-(3-chloro-4-methylphenyl)prop-2-enamide
CID 6031428
1-[[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]amino]-3-(4-chlorophenyl)thiourea
CID 9469023

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-chloro-4-methylphenyl)-N-[4-fluoro-3-(methanesulfonamido)phenyl]prop-2-enamide?
The IUPAC name of (E)-3-(3-chloro-4-methylphenyl)-N-[4-fluoro-3-(methanesulfonamido)phenyl]prop-2-enamide (CID 24659674) is (E)-3-(3-chloro-4-methylphenyl)-N-[4-fluoro-3-(methanesulfonamido)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3-chloro-4-methylphenyl)-N-[4-fluoro-3-(methanesulfonamido)phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3-chloro-4-methylphenyl)-N-[4-fluoro-3-(methanesulfonamido)phenyl]prop-2-enamide is Cc1ccc(/C=C/C(=O)Nc2ccc(F)c(NS(C)(=O)=O)c2)cc1Cl.
What is the InChIKey of (E)-3-(3-chloro-4-methylphenyl)-N-[4-fluoro-3-(methanesulfonamido)phenyl]prop-2-enamide?
The InChIKey is RVQXMCBKJKAPPD-VMPITWQZSA-N. The full InChI is InChI=1S/C17H16ClFN2O3S/c1-11-3-4-12(9-14(11)18)5-8-17(22)20-13-6-7-15(19)16(10-13)21-25(2,23)24/h3-10,21H,1-2H3,(H,20,22)/b8-5+.
What are the key properties of (E)-3-(3-chloro-4-methylphenyl)-N-[4-fluoro-3-(methanesulfonamido)phenyl]prop-2-enamide?
(E)-3-(3-chloro-4-methylphenyl)-N-[4-fluoro-3-(methanesulfonamido)phenyl]prop-2-enamide has a molecular weight of 382.84 g/mol, XLogP of 3.81, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-chloro-4-methylphenyl)-N-[4-fluoro-3-(methanesulfonamido)phenyl]prop-2-enamide is sourced from PubChem (CID 24659674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).