N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylpropanamide

C20H20ClF3N2O3S — CID 44639310

IUPACN-[2-chloro-5-(trifluoromethyl)phenyl]-2-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylpropanamide
SMILESCCOc1ccc(NC(=O)CSC(C)C(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1
InChIInChI=1S/C20H20ClF3N2O3S/c1-3-29-15-7-5-14(6-8-15)25-18(27)11-30-12(2)19(28)26-17-10-13(20(22,23)24)4-9-16(17)21/h4-10,12H,3,11H2,1-2H3,(H,25,27)(H,26,28)
InChIKeyQBGZBEIHWJZRPE-UHFFFAOYSA-N
MW460.91 g/mol
LogP5.46
Rot. Bonds8

About N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylpropanamide

N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylpropanamide (PubChem CID 44639310) has the molecular formula C20H20ClF3N2O3S and a molecular weight of 460.91 g/mol. Its IUPAC name is N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylpropanamide.

Molecular Properties

Compound NameN-[2-chloro-5-(trifluoromethyl)phenyl]-2-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylpropanamide
PubChem CID44639310
Molecular FormulaC20H20ClF3N2O3S
Molecular Weight460.91 g/mol
Exact Mass460.08
IUPAC NameN-[2-chloro-5-(trifluoromethyl)phenyl]-2-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylpropanamide
SMILESCCOc1ccc(NC(=O)CSC(C)C(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1
InChIInChI=1S/C20H20ClF3N2O3S/c1-3-29-15-7-5-14(6-8-15)25-18(27)11-30-12(2)19(28)26-17-10-13(20(22,23)24)4-9-16(17)21/h4-10,12H,3,11H2,1-2H3,(H,25,27)(H,26,28)
InChIKeyQBGZBEIHWJZRPE-UHFFFAOYSA-N
XLogP5.46
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.91
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-chloro-5-(trifluoromethyl)phenyl]-2-phenoxyacetamide
CID 737715
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylacetyl]-methylamino]acetamide
CID 24980498
2-[2-[2-(4-chlorophenoxy)ethyl-methylamino]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide
CID 24980509
2-[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)acetamide
CID 24978900
(2E)-N-[2-chloro-5-(trifluoromethyl)phenyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 1360706
2-{[2-(2,4-dichloro-5-isopropoxyanilino)-2-oxoethyl]sulfanyl}-N-[3-(trifluoromethyl)phenyl]acetamide
CID 1475477
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(4-methoxyphenyl)amino]-4-oxo-5,6-dihydro-4H-1,3-thiazine-6-carboxamide
CID 135399248
2-(4-chlorophenoxy)-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide
CID 295218
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(3-methylphenoxy)acetamide
CID 747189
2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]-N-(4-ethoxyphenyl)acetamide
CID 1002135
2-[2-chloro(methylsulfonyl)-5-(trifluoromethyl)anilino]-N-(4-methoxyphenyl)acetamide
CID 1316281
N-[(4-chlorophenyl)methyl]-2-[ethyl-[2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylacetyl]amino]acetamide
CID 24979476

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylpropanamide?
The IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylpropanamide (CID 44639310) is N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylpropanamide.
What is the SMILES notation for N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylpropanamide?
The canonical SMILES for N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylpropanamide is CCOc1ccc(NC(=O)CSC(C)C(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1.
What is the InChIKey of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylpropanamide?
The InChIKey is QBGZBEIHWJZRPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClF3N2O3S/c1-3-29-15-7-5-14(6-8-15)25-18(27)11-30-12(2)19(28)26-17-10-13(20(22,23)24)4-9-16(17)21/h4-10,12H,3,11H2,1-2H3,(H,25,27)(H,26,28).
What are the key properties of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylpropanamide?
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylpropanamide has a molecular weight of 460.91 g/mol, XLogP of 5.46, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylpropanamide is sourced from PubChem (CID 44639310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).