2-[2-chloro-4-(4-fluorophenyl)sulfanylphenyl]-N,N-diethylprop-2-enamide

C19H19ClFNOS — CID 142695360

IUPAC2-[2-chloro-4-(4-fluorophenyl)sulfanylphenyl]-N,N-diethylprop-2-enamide
SMILESC=C(C(=O)N(CC)CC)c1ccc(Sc2ccc(F)cc2)cc1Cl
InChIInChI=1S/C19H19ClFNOS/c1-4-22(5-2)19(23)13(3)17-11-10-16(12-18(17)20)24-15-8-6-14(21)7-9-15/h6-12H,3-5H2,1-2H3
InChIKeySNWWKHQUCOSRSN-UHFFFAOYSA-N
MW363.89 g/mol
LogP5.51
Rot. Bonds6

About 2-[2-chloro-4-(4-fluorophenyl)sulfanylphenyl]-N,N-diethylprop-2-enamide

2-[2-chloro-4-(4-fluorophenyl)sulfanylphenyl]-N,N-diethylprop-2-enamide (PubChem CID 142695360) has the molecular formula C19H19ClFNOS and a molecular weight of 363.89 g/mol. Its IUPAC name is 2-[2-chloro-4-(4-fluorophenyl)sulfanylphenyl]-N,N-diethylprop-2-enamide.

Molecular Properties

Compound Name2-[2-chloro-4-(4-fluorophenyl)sulfanylphenyl]-N,N-diethylprop-2-enamide
PubChem CID142695360
Molecular FormulaC19H19ClFNOS
Molecular Weight363.89 g/mol
Exact Mass363.09
IUPAC Name2-[2-chloro-4-(4-fluorophenyl)sulfanylphenyl]-N,N-diethylprop-2-enamide
SMILESC=C(C(=O)N(CC)CC)c1ccc(Sc2ccc(F)cc2)cc1Cl
InChIInChI=1S/C19H19ClFNOS/c1-4-22(5-2)19(23)13(3)17-11-10-16(12-18(17)20)24-15-8-6-14(21)7-9-15/h6-12H,3-5H2,1-2H3
InChIKeySNWWKHQUCOSRSN-UHFFFAOYSA-N
XLogP5.51
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.89
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-4-(4-fluorophenyl)sulfanylphenyl]-N,N-diethylprop-2-enamide?
The IUPAC name of 2-[2-chloro-4-(4-fluorophenyl)sulfanylphenyl]-N,N-diethylprop-2-enamide (CID 142695360) is 2-[2-chloro-4-(4-fluorophenyl)sulfanylphenyl]-N,N-diethylprop-2-enamide.
What is the SMILES notation for 2-[2-chloro-4-(4-fluorophenyl)sulfanylphenyl]-N,N-diethylprop-2-enamide?
The canonical SMILES for 2-[2-chloro-4-(4-fluorophenyl)sulfanylphenyl]-N,N-diethylprop-2-enamide is C=C(C(=O)N(CC)CC)c1ccc(Sc2ccc(F)cc2)cc1Cl.
What is the InChIKey of 2-[2-chloro-4-(4-fluorophenyl)sulfanylphenyl]-N,N-diethylprop-2-enamide?
The InChIKey is SNWWKHQUCOSRSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClFNOS/c1-4-22(5-2)19(23)13(3)17-11-10-16(12-18(17)20)24-15-8-6-14(21)7-9-15/h6-12H,3-5H2,1-2H3.
What are the key properties of 2-[2-chloro-4-(4-fluorophenyl)sulfanylphenyl]-N,N-diethylprop-2-enamide?
2-[2-chloro-4-(4-fluorophenyl)sulfanylphenyl]-N,N-diethylprop-2-enamide has a molecular weight of 363.89 g/mol, XLogP of 5.51, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-4-(4-fluorophenyl)sulfanylphenyl]-N,N-diethylprop-2-enamide is sourced from PubChem (CID 142695360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).