[1-(4-methyl-3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] 3,4,5-trichloropyridine-2-carboxylate

C20H20Cl3N3O6S — CID 16509033

IUPAC[1-(4-methyl-3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] 3,4,5-trichloropyridine-2-carboxylate
SMILESCc1ccc(NC(=O)C(C)OC(=O)c2ncc(Cl)c(Cl)c2Cl)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C20H20Cl3N3O6S/c1-11-3-4-13(9-15(11)33(29,30)26-5-7-31-8-6-26)25-19(27)12(2)32-20(28)18-17(23)16(22)14(21)10-24-18/h3-4,9-10,12H,5-8H2,1-2H3,(H,25,27)
InChIKeyPQAZTSFNKNJCIA-UHFFFAOYSA-N
MW536.82 g/mol
LogP3.56
Rot. Bonds6

About [1-(4-methyl-3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] 3,4,5-trichloropyridine-2-carboxylate

[1-(4-methyl-3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] 3,4,5-trichloropyridine-2-carboxylate (PubChem CID 16509033) has the molecular formula C20H20Cl3N3O6S and a molecular weight of 536.82 g/mol. Its IUPAC name is [1-(4-methyl-3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] 3,4,5-trichloropyridine-2-carboxylate.

Molecular Properties

Compound Name[1-(4-methyl-3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] 3,4,5-trichloropyridine-2-carboxylate
PubChem CID16509033
Molecular FormulaC20H20Cl3N3O6S
Molecular Weight536.82 g/mol
Exact Mass535.01
IUPAC Name[1-(4-methyl-3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] 3,4,5-trichloropyridine-2-carboxylate
SMILESCc1ccc(NC(=O)C(C)OC(=O)c2ncc(Cl)c(Cl)c2Cl)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C20H20Cl3N3O6S/c1-11-3-4-13(9-15(11)33(29,30)26-5-7-31-8-6-26)25-19(27)12(2)32-20(28)18-17(23)16(22)14(21)10-24-18/h3-4,9-10,12H,5-8H2,1-2H3,(H,25,27)
InChIKeyPQAZTSFNKNJCIA-UHFFFAOYSA-N
XLogP3.56
TPSA114.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.82
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [1-(4-methyl-3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] 3,4,5-trichloropyridine-2-carboxylate with MolForge

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Related Compounds

[(2R)-1-(4-methyl-3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] 4-[(2,5-dimethylphenyl)sulfonylamino]benzoate
CID 98412961
cis-[(2R)-1-(4-methyl-3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] (1R,2S)-2-methylcyclopropane-1-carboxylate
CID 11921071
[1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate
CID 55316057
(2S)-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-2-(3-methylphenoxy)propanamide
CID 7689037
2-(4-chlorophenyl)sulfanyl-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)propanamide
CID 42987634
[(2R)-1-(4-methyl-3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] (5S,7R)-3-chloroadamantane-1-carboxylate
CID 26057888
(2R)-2-acetamido-3-methyl-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)butanamide
CID 9243660
2-(4-cyanophenoxy)-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)propanamide
CID 16545878
N-(4-chloro-3-morpholin-4-ylsulfonylphenyl)-2-phenoxypropanamide
CID 43009352
2-chloro-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)acetamide
CID 3409401
(2S)-2-[4-(2-hydroxyphenyl)piperazin-1-yl]-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)propanamide
CID 41144591
propan-2-yl 2,4-dimethyl-5-[(4-methyl-3-morpholin-4-ylsulfonylphenyl)carbamoyl]-1H-pyrrole-3-carboxylate
CID 26787033

Frequently Asked Questions

What is the IUPAC name of [1-(4-methyl-3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] 3,4,5-trichloropyridine-2-carboxylate?
The IUPAC name of [1-(4-methyl-3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] 3,4,5-trichloropyridine-2-carboxylate (CID 16509033) is [1-(4-methyl-3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] 3,4,5-trichloropyridine-2-carboxylate.
What is the SMILES notation for [1-(4-methyl-3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] 3,4,5-trichloropyridine-2-carboxylate?
The canonical SMILES for [1-(4-methyl-3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] 3,4,5-trichloropyridine-2-carboxylate is Cc1ccc(NC(=O)C(C)OC(=O)c2ncc(Cl)c(Cl)c2Cl)cc1S(=O)(=O)N1CCOCC1.
What is the InChIKey of [1-(4-methyl-3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] 3,4,5-trichloropyridine-2-carboxylate?
The InChIKey is PQAZTSFNKNJCIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Cl3N3O6S/c1-11-3-4-13(9-15(11)33(29,30)26-5-7-31-8-6-26)25-19(27)12(2)32-20(28)18-17(23)16(22)14(21)10-24-18/h3-4,9-10,12H,5-8H2,1-2H3,(H,25,27).
What are the key properties of [1-(4-methyl-3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] 3,4,5-trichloropyridine-2-carboxylate?
[1-(4-methyl-3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] 3,4,5-trichloropyridine-2-carboxylate has a molecular weight of 536.82 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-methyl-3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] 3,4,5-trichloropyridine-2-carboxylate is sourced from PubChem (CID 16509033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).