2-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]-N-(3-morpholin-4-ylsulfonylphenyl)acetamide

C22H24ClF3N4O5S — CID 24982336

IUPAC2-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]-N-(3-morpholin-4-ylsulfonylphenyl)acetamide
SMILESCN(CC(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1)CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C22H24ClF3N4O5S/c1-29(14-21(32)28-16-5-6-19(23)18(12-16)22(24,25)26)13-20(31)27-15-3-2-4-17(11-15)36(33,34)30-7-9-35-10-8-30/h2-6,11-12H,7-10,13-14H2,1H3,(H,27,31)(H,28,32)
InChIKeyMSZVLFGOMWHHBO-UHFFFAOYSA-N
MW548.97 g/mol
LogP2.89
Rot. Bonds8

About 2-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]-N-(3-morpholin-4-ylsulfonylphenyl)acetamide

2-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]-N-(3-morpholin-4-ylsulfonylphenyl)acetamide (PubChem CID 24982336) has the molecular formula C22H24ClF3N4O5S and a molecular weight of 548.97 g/mol. Its IUPAC name is 2-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]-N-(3-morpholin-4-ylsulfonylphenyl)acetamide.

Molecular Properties

Compound Name2-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]-N-(3-morpholin-4-ylsulfonylphenyl)acetamide
PubChem CID24982336
Molecular FormulaC22H24ClF3N4O5S
Molecular Weight548.97 g/mol
Exact Mass548.11
IUPAC Name2-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]-N-(3-morpholin-4-ylsulfonylphenyl)acetamide
SMILESCN(CC(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1)CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C22H24ClF3N4O5S/c1-29(14-21(32)28-16-5-6-19(23)18(12-16)22(24,25)26)13-20(31)27-15-3-2-4-17(11-15)36(33,34)30-7-9-35-10-8-30/h2-6,11-12H,7-10,13-14H2,1H3,(H,27,31)(H,28,32)
InChIKeyMSZVLFGOMWHHBO-UHFFFAOYSA-N
XLogP2.89
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.97
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]-N-(3-morpholin-4-ylsulfonylphenyl)acetamide?
The IUPAC name of 2-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]-N-(3-morpholin-4-ylsulfonylphenyl)acetamide (CID 24982336) is 2-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]-N-(3-morpholin-4-ylsulfonylphenyl)acetamide.
What is the SMILES notation for 2-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]-N-(3-morpholin-4-ylsulfonylphenyl)acetamide?
The canonical SMILES for 2-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]-N-(3-morpholin-4-ylsulfonylphenyl)acetamide is CN(CC(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1)CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 2-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]-N-(3-morpholin-4-ylsulfonylphenyl)acetamide?
The InChIKey is MSZVLFGOMWHHBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClF3N4O5S/c1-29(14-21(32)28-16-5-6-19(23)18(12-16)22(24,25)26)13-20(31)27-15-3-2-4-17(11-15)36(33,34)30-7-9-35-10-8-30/h2-6,11-12H,7-10,13-14H2,1H3,(H,27,31)(H,28,32).
What are the key properties of 2-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]-N-(3-morpholin-4-ylsulfonylphenyl)acetamide?
2-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]-N-(3-morpholin-4-ylsulfonylphenyl)acetamide has a molecular weight of 548.97 g/mol, XLogP of 2.89, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]-N-(3-morpholin-4-ylsulfonylphenyl)acetamide is sourced from PubChem (CID 24982336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).