(E)-3-(3-chloro-4-fluorophenyl)-N-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]prop-2-enamide

C16H19ClFN3O4S — CID 155194895

IUPAC(E)-3-(3-chloro-4-fluorophenyl)-N-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]prop-2-enamide
SMILESCS(=O)(=O)N1CCN(C(=O)CNC(=O)/C=C/c2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C16H19ClFN3O4S/c1-26(24,25)21-8-6-20(7-9-21)16(23)11-19-15(22)5-3-12-2-4-14(18)13(17)10-12/h2-5,10H,6-9,11H2,1H3,(H,19,22)/b5-3+
InChIKeyDCAXHOMNLATHJE-HWKANZROSA-N
MW403.86 g/mol
LogP0.71
Rot. Bonds5

About (E)-3-(3-chloro-4-fluorophenyl)-N-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]prop-2-enamide

(E)-3-(3-chloro-4-fluorophenyl)-N-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]prop-2-enamide (PubChem CID 155194895) has the molecular formula C16H19ClFN3O4S and a molecular weight of 403.86 g/mol. Its IUPAC name is (E)-3-(3-chloro-4-fluorophenyl)-N-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-chloro-4-fluorophenyl)-N-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]prop-2-enamide
PubChem CID155194895
Molecular FormulaC16H19ClFN3O4S
Molecular Weight403.86 g/mol
Exact Mass403.08
IUPAC Name(E)-3-(3-chloro-4-fluorophenyl)-N-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]prop-2-enamide
SMILESCS(=O)(=O)N1CCN(C(=O)CNC(=O)/C=C/c2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C16H19ClFN3O4S/c1-26(24,25)21-8-6-20(7-9-21)16(23)11-19-15(22)5-3-12-2-4-14(18)13(17)10-12/h2-5,10H,6-9,11H2,1H3,(H,19,22)/b5-3+
InChIKeyDCAXHOMNLATHJE-HWKANZROSA-N
XLogP0.71
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.86
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 176761320
(E)-3-(3-chloro-4-fluorophenyl)-N-(4-hydroxy-2,2-dimethylbutyl)prop-2-enamide
CID 103824986
(E)-3-(3-chloro-4-fluorophenyl)-N-[(2S)-1-hydroxybutan-2-yl]prop-2-enamide
CID 93041563
(E)-N-benzyl-3-(3-chloro-4-fluorophenyl)prop-2-enamide
CID 8713279
5-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]amino]-2-methylpentanoic acid
CID 104681799
(E)-3-(4-chlorophenyl)-N-(1-methylsulfonylpiperidin-4-yl)prop-2-enamide
CID 46566592
(E)-3-(3-chloro-4-fluorophenyl)-N-(3-hydroxy-2,2-dimethylcyclobutyl)prop-2-enamide
CID 114630878
2-[[1-(4-chlorophenyl)-2-methylpropyl]amino]-1-(4-methylsulfonylpiperazin-1-yl)ethanone
CID 18150327
(E)-N-[2-oxo-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethyl]-3-phenylprop-2-enamide
CID 9496389
(E)-N-(2-amino-2-oxoethyl)-3-(3-chloro-4-methylphenyl)prop-2-enamide
CID 9296462
(2R)-2-[3-(3-chloro-4-fluorophenyl)prop-2-enoylamino]-4-methylpentanoic acid
CID 78975801
(5-chloro-2-fluorophenyl)-(4-methylsulfonylpiperazin-1-yl)methanone
CID 47136662

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-chloro-4-fluorophenyl)-N-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]prop-2-enamide?
The IUPAC name of (E)-3-(3-chloro-4-fluorophenyl)-N-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]prop-2-enamide (CID 155194895) is (E)-3-(3-chloro-4-fluorophenyl)-N-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3-chloro-4-fluorophenyl)-N-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3-chloro-4-fluorophenyl)-N-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]prop-2-enamide is CS(=O)(=O)N1CCN(C(=O)CNC(=O)/C=C/c2ccc(F)c(Cl)c2)CC1.
What is the InChIKey of (E)-3-(3-chloro-4-fluorophenyl)-N-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]prop-2-enamide?
The InChIKey is DCAXHOMNLATHJE-HWKANZROSA-N. The full InChI is InChI=1S/C16H19ClFN3O4S/c1-26(24,25)21-8-6-20(7-9-21)16(23)11-19-15(22)5-3-12-2-4-14(18)13(17)10-12/h2-5,10H,6-9,11H2,1H3,(H,19,22)/b5-3+.
What are the key properties of (E)-3-(3-chloro-4-fluorophenyl)-N-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]prop-2-enamide?
(E)-3-(3-chloro-4-fluorophenyl)-N-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]prop-2-enamide has a molecular weight of 403.86 g/mol, XLogP of 0.71, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-chloro-4-fluorophenyl)-N-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]prop-2-enamide is sourced from PubChem (CID 155194895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).