(E)-N-(3-chloro-2-methylsulfinylphenyl)-3-(4-fluorophenyl)prop-2-enamide

C16H13ClFNO2S — CID 75534101

IUPAC(E)-N-(3-chloro-2-methylsulfinylphenyl)-3-(4-fluorophenyl)prop-2-enamide
SMILESCS(=O)c1c(Cl)cccc1NC(=O)/C=C/c1ccc(F)cc1
InChIInChI=1S/C16H13ClFNO2S/c1-22(21)16-13(17)3-2-4-14(16)19-15(20)10-7-11-5-8-12(18)9-6-11/h2-10H,1H3,(H,19,20)/b10-7+
InChIKeyAUAFVWDPVJSMFC-JXMROGBWSA-N
MW337.80 g/mol
LogP3.87
Rot. Bonds4

About (E)-N-(3-chloro-2-methylsulfinylphenyl)-3-(4-fluorophenyl)prop-2-enamide

(E)-N-(3-chloro-2-methylsulfinylphenyl)-3-(4-fluorophenyl)prop-2-enamide (PubChem CID 75534101) has the molecular formula C16H13ClFNO2S and a molecular weight of 337.80 g/mol. Its IUPAC name is (E)-N-(3-chloro-2-methylsulfinylphenyl)-3-(4-fluorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(3-chloro-2-methylsulfinylphenyl)-3-(4-fluorophenyl)prop-2-enamide
PubChem CID75534101
Molecular FormulaC16H13ClFNO2S
Molecular Weight337.80 g/mol
Exact Mass337.03
IUPAC Name(E)-N-(3-chloro-2-methylsulfinylphenyl)-3-(4-fluorophenyl)prop-2-enamide
SMILESCS(=O)c1c(Cl)cccc1NC(=O)/C=C/c1ccc(F)cc1
InChIInChI=1S/C16H13ClFNO2S/c1-22(21)16-13(17)3-2-4-14(16)19-15(20)10-7-11-5-8-12(18)9-6-11/h2-10H,1H3,(H,19,20)/b10-7+
InChIKeyAUAFVWDPVJSMFC-JXMROGBWSA-N
XLogP3.87
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.80
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(2-chlorophenyl)-3-(4-fluorophenyl)prop-2-enamide
CID 875066
(E)-3-(4-fluorophenyl)-N-(2-methylphenyl)prop-2-enamide
CID 875151
N-(2-fluorophenyl)-3-(4-fluorophenyl)prop-2-enamide
CID 882978
3-(4-fluorophenyl)-N-(2-methylsulfanylphenyl)prop-2-enamide
CID 4798657
3-(4-fluorophenyl)-N-(2-methoxyphenyl)prop-2-enamide
CID 4047659
(E)-3-(4-fluorophenyl)-N-[2-(methanesulfonamido)phenyl]prop-2-enamide
CID 35368224
N-[3-chloro-2-[(S)-methylsulfinyl]phenyl]-2-fluorobenzamide
CID 95786792
(E)-3-(4-fluorophenyl)-N-(2-methyl-3-pyridinyl)prop-2-enamide
CID 75408108
(E)-N-(3-chloro-2-methylphenyl)-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 792205
3-(4-fluorophenyl)-N-(2-methylquinolin-8-yl)prop-2-enamide
CID 72685075
(E)-N-(2-chlorophenyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 773591
(E)-N-(3-acetamidophenyl)-3-(4-fluorophenyl)prop-2-enamide
CID 2671059

Frequently Asked Questions

What is the IUPAC name of (E)-N-(3-chloro-2-methylsulfinylphenyl)-3-(4-fluorophenyl)prop-2-enamide?
The IUPAC name of (E)-N-(3-chloro-2-methylsulfinylphenyl)-3-(4-fluorophenyl)prop-2-enamide (CID 75534101) is (E)-N-(3-chloro-2-methylsulfinylphenyl)-3-(4-fluorophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(3-chloro-2-methylsulfinylphenyl)-3-(4-fluorophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-(3-chloro-2-methylsulfinylphenyl)-3-(4-fluorophenyl)prop-2-enamide is CS(=O)c1c(Cl)cccc1NC(=O)/C=C/c1ccc(F)cc1.
What is the InChIKey of (E)-N-(3-chloro-2-methylsulfinylphenyl)-3-(4-fluorophenyl)prop-2-enamide?
The InChIKey is AUAFVWDPVJSMFC-JXMROGBWSA-N. The full InChI is InChI=1S/C16H13ClFNO2S/c1-22(21)16-13(17)3-2-4-14(16)19-15(20)10-7-11-5-8-12(18)9-6-11/h2-10H,1H3,(H,19,20)/b10-7+.
What are the key properties of (E)-N-(3-chloro-2-methylsulfinylphenyl)-3-(4-fluorophenyl)prop-2-enamide?
(E)-N-(3-chloro-2-methylsulfinylphenyl)-3-(4-fluorophenyl)prop-2-enamide has a molecular weight of 337.80 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(3-chloro-2-methylsulfinylphenyl)-3-(4-fluorophenyl)prop-2-enamide is sourced from PubChem (CID 75534101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).