[(2R)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-[(S)-methylsulfinyl]benzoate

C16H14Cl2N2O4S — CID 11926984

IUPAC[(2R)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-[(S)-methylsulfinyl]benzoate
SMILESC[C@@H](OC(=O)c1ccccc1[S@](C)=O)C(=O)Nc1ncc(Cl)cc1Cl
InChIInChI=1S/C16H14Cl2N2O4S/c1-9(15(21)20-14-12(18)7-10(17)8-19-14)24-16(22)11-5-3-4-6-13(11)25(2)23/h3-9H,1-2H3,(H,19,20,21)/t9-,25+/m1/s1
InChIKeyBDJYZIPHJKVMGG-IJRMKIOGSA-N
MW401.27 g/mol
LogP3.31
Rot. Bonds5

About [(2R)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-[(S)-methylsulfinyl]benzoate

[(2R)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-[(S)-methylsulfinyl]benzoate (PubChem CID 11926984) has the molecular formula C16H14Cl2N2O4S and a molecular weight of 401.27 g/mol. Its IUPAC name is [(2R)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-[(S)-methylsulfinyl]benzoate.

Molecular Properties

Compound Name[(2R)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-[(S)-methylsulfinyl]benzoate
PubChem CID11926984
Molecular FormulaC16H14Cl2N2O4S
Molecular Weight401.27 g/mol
Exact Mass400.01
IUPAC Name[(2R)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-[(S)-methylsulfinyl]benzoate
SMILESC[C@@H](OC(=O)c1ccccc1[S@](C)=O)C(=O)Nc1ncc(Cl)cc1Cl
InChIInChI=1S/C16H14Cl2N2O4S/c1-9(15(21)20-14-12(18)7-10(17)8-19-14)24-16(22)11-5-3-4-6-13(11)25(2)23/h3-9H,1-2H3,(H,19,20,21)/t9-,25+/m1/s1
InChIKeyBDJYZIPHJKVMGG-IJRMKIOGSA-N
XLogP3.31
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.27
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(2R)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-[(S)-methylsulfinyl]benzoate with MolForge

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Launch Full Analysis

Related Compounds

[(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-(methylamino)benzoate
CID 7953594
[(2R)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 2-[(R)-methylsulfinyl]benzoate
CID 11926892
[(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 1-hydroxynaphthalene-2-carboxylate
CID 7890982
[1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-chloro-4-fluorobenzoate
CID 4652502
[(2R)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-[(4-hydroxyphenyl)diazenyl]benzoate
CID 136882141
[(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-[(4-hydroxyphenyl)diazenyl]benzoate
CID 136882140
[(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2,6-dimethoxybenzoate
CID 2513518
[1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-(furan-2-carbonylamino)benzoate
CID 16533726
[(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-hydroxybenzoate
CID 2624812
[(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2,5-dimethylfuran-3-carboxylate
CID 2584593
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-[(S)-methylsulfinyl]benzoate
CID 11926872
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-[(R)-methylsulfinyl]benzoate
CID 11926871

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-[(S)-methylsulfinyl]benzoate?
The IUPAC name of [(2R)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-[(S)-methylsulfinyl]benzoate (CID 11926984) is [(2R)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-[(S)-methylsulfinyl]benzoate.
What is the SMILES notation for [(2R)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-[(S)-methylsulfinyl]benzoate?
The canonical SMILES for [(2R)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-[(S)-methylsulfinyl]benzoate is C[C@@H](OC(=O)c1ccccc1[S@](C)=O)C(=O)Nc1ncc(Cl)cc1Cl.
What is the InChIKey of [(2R)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-[(S)-methylsulfinyl]benzoate?
The InChIKey is BDJYZIPHJKVMGG-IJRMKIOGSA-N. The full InChI is InChI=1S/C16H14Cl2N2O4S/c1-9(15(21)20-14-12(18)7-10(17)8-19-14)24-16(22)11-5-3-4-6-13(11)25(2)23/h3-9H,1-2H3,(H,19,20,21)/t9-,25+/m1/s1.
What are the key properties of [(2R)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-[(S)-methylsulfinyl]benzoate?
[(2R)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-[(S)-methylsulfinyl]benzoate has a molecular weight of 401.27 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-[(S)-methylsulfinyl]benzoate is sourced from PubChem (CID 11926984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).