N-[2-(2-chloroanilino)-2-oxoethyl]-3-(4-fluorophenyl)sulfanyl-N-methylpropanamide

C18H18ClFN2O2S — CID 9409709

IUPACN-[2-(2-chloroanilino)-2-oxoethyl]-3-(4-fluorophenyl)sulfanyl-N-methylpropanamide
SMILESCN(CC(=O)Nc1ccccc1Cl)C(=O)CCSc1ccc(F)cc1
InChIInChI=1S/C18H18ClFN2O2S/c1-22(12-17(23)21-16-5-3-2-4-15(16)19)18(24)10-11-25-14-8-6-13(20)7-9-14/h2-9H,10-12H2,1H3,(H,21,23)
InChIKeyZJCRIBAHRMGXGG-UHFFFAOYSA-N
MW380.87 g/mol
LogP4.06
Rot. Bonds7

About N-[2-(2-chloroanilino)-2-oxoethyl]-3-(4-fluorophenyl)sulfanyl-N-methylpropanamide

N-[2-(2-chloroanilino)-2-oxoethyl]-3-(4-fluorophenyl)sulfanyl-N-methylpropanamide (PubChem CID 9409709) has the molecular formula C18H18ClFN2O2S and a molecular weight of 380.87 g/mol. Its IUPAC name is N-[2-(2-chloroanilino)-2-oxoethyl]-3-(4-fluorophenyl)sulfanyl-N-methylpropanamide.

Molecular Properties

Compound NameN-[2-(2-chloroanilino)-2-oxoethyl]-3-(4-fluorophenyl)sulfanyl-N-methylpropanamide
PubChem CID9409709
Molecular FormulaC18H18ClFN2O2S
Molecular Weight380.87 g/mol
Exact Mass380.08
IUPAC NameN-[2-(2-chloroanilino)-2-oxoethyl]-3-(4-fluorophenyl)sulfanyl-N-methylpropanamide
SMILESCN(CC(=O)Nc1ccccc1Cl)C(=O)CCSc1ccc(F)cc1
InChIInChI=1S/C18H18ClFN2O2S/c1-22(12-17(23)21-16-5-3-2-4-15(16)19)18(24)10-11-25-14-8-6-13(20)7-9-14/h2-9H,10-12H2,1H3,(H,21,23)
InChIKeyZJCRIBAHRMGXGG-UHFFFAOYSA-N
XLogP4.06
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.87
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-chloroanilino)-2-oxoethyl]-3-(4-fluorophenyl)sulfanyl-N-methylpropanamide?
The IUPAC name of N-[2-(2-chloroanilino)-2-oxoethyl]-3-(4-fluorophenyl)sulfanyl-N-methylpropanamide (CID 9409709) is N-[2-(2-chloroanilino)-2-oxoethyl]-3-(4-fluorophenyl)sulfanyl-N-methylpropanamide.
What is the SMILES notation for N-[2-(2-chloroanilino)-2-oxoethyl]-3-(4-fluorophenyl)sulfanyl-N-methylpropanamide?
The canonical SMILES for N-[2-(2-chloroanilino)-2-oxoethyl]-3-(4-fluorophenyl)sulfanyl-N-methylpropanamide is CN(CC(=O)Nc1ccccc1Cl)C(=O)CCSc1ccc(F)cc1.
What is the InChIKey of N-[2-(2-chloroanilino)-2-oxoethyl]-3-(4-fluorophenyl)sulfanyl-N-methylpropanamide?
The InChIKey is ZJCRIBAHRMGXGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClFN2O2S/c1-22(12-17(23)21-16-5-3-2-4-15(16)19)18(24)10-11-25-14-8-6-13(20)7-9-14/h2-9H,10-12H2,1H3,(H,21,23).
What are the key properties of N-[2-(2-chloroanilino)-2-oxoethyl]-3-(4-fluorophenyl)sulfanyl-N-methylpropanamide?
N-[2-(2-chloroanilino)-2-oxoethyl]-3-(4-fluorophenyl)sulfanyl-N-methylpropanamide has a molecular weight of 380.87 g/mol, XLogP of 4.06, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-chloroanilino)-2-oxoethyl]-3-(4-fluorophenyl)sulfanyl-N-methylpropanamide is sourced from PubChem (CID 9409709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).