propan-2-yl 2-(3-chloro-N-(4-fluorophenyl)sulfonyl-2-methylanilino)acetate

C18H19ClFNO4S — CID 50895833

IUPACpropan-2-yl 2-(3-chloro-N-(4-fluorophenyl)sulfonyl-2-methylanilino)acetate
SMILESCc1c(Cl)cccc1N(CC(=O)OC(C)C)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C18H19ClFNO4S/c1-12(2)25-18(22)11-21(17-6-4-5-16(19)13(17)3)26(23,24)15-9-7-14(20)8-10-15/h4-10,12H,11H2,1-3H3
InChIKeyWPQSXRMMYOJCRG-UHFFFAOYSA-N
MW399.87 g/mol
LogP3.93
Rot. Bonds6

About propan-2-yl 2-(3-chloro-N-(4-fluorophenyl)sulfonyl-2-methylanilino)acetate

propan-2-yl 2-(3-chloro-N-(4-fluorophenyl)sulfonyl-2-methylanilino)acetate (PubChem CID 50895833) has the molecular formula C18H19ClFNO4S and a molecular weight of 399.87 g/mol. Its IUPAC name is propan-2-yl 2-(3-chloro-N-(4-fluorophenyl)sulfonyl-2-methylanilino)acetate.

Molecular Properties

Compound Namepropan-2-yl 2-(3-chloro-N-(4-fluorophenyl)sulfonyl-2-methylanilino)acetate
PubChem CID50895833
Molecular FormulaC18H19ClFNO4S
Molecular Weight399.87 g/mol
Exact Mass399.07
IUPAC Namepropan-2-yl 2-(3-chloro-N-(4-fluorophenyl)sulfonyl-2-methylanilino)acetate
SMILESCc1c(Cl)cccc1N(CC(=O)OC(C)C)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C18H19ClFNO4S/c1-12(2)25-18(22)11-21(17-6-4-5-16(19)13(17)3)26(23,24)15-9-7-14(20)8-10-15/h4-10,12H,11H2,1-3H3
InChIKeyWPQSXRMMYOJCRG-UHFFFAOYSA-N
XLogP3.93
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.87
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-(3-chloro-N-(4-fluorophenyl)sulfonyl-2-methylanilino)acetate?
The IUPAC name of propan-2-yl 2-(3-chloro-N-(4-fluorophenyl)sulfonyl-2-methylanilino)acetate (CID 50895833) is propan-2-yl 2-(3-chloro-N-(4-fluorophenyl)sulfonyl-2-methylanilino)acetate.
What is the SMILES notation for propan-2-yl 2-(3-chloro-N-(4-fluorophenyl)sulfonyl-2-methylanilino)acetate?
The canonical SMILES for propan-2-yl 2-(3-chloro-N-(4-fluorophenyl)sulfonyl-2-methylanilino)acetate is Cc1c(Cl)cccc1N(CC(=O)OC(C)C)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of propan-2-yl 2-(3-chloro-N-(4-fluorophenyl)sulfonyl-2-methylanilino)acetate?
The InChIKey is WPQSXRMMYOJCRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClFNO4S/c1-12(2)25-18(22)11-21(17-6-4-5-16(19)13(17)3)26(23,24)15-9-7-14(20)8-10-15/h4-10,12H,11H2,1-3H3.
What are the key properties of propan-2-yl 2-(3-chloro-N-(4-fluorophenyl)sulfonyl-2-methylanilino)acetate?
propan-2-yl 2-(3-chloro-N-(4-fluorophenyl)sulfonyl-2-methylanilino)acetate has a molecular weight of 399.87 g/mol, XLogP of 3.93, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-(3-chloro-N-(4-fluorophenyl)sulfonyl-2-methylanilino)acetate is sourced from PubChem (CID 50895833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).