[(2R)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate

C20H20Cl2N2O4S — CID 40986718

IUPAC[(2R)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate
SMILESC[C@@H](OC(=O)c1ccccc1SCC(=O)N(C)C)C(=O)Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C20H20Cl2N2O4S/c1-12(19(26)23-15-9-13(21)8-14(22)10-15)28-20(27)16-6-4-5-7-17(16)29-11-18(25)24(2)3/h4-10,12H,11H2,1-3H3,(H,23,26)/t12-/m1/s1
InChIKeyJZPXZHCNEITHJI-GFCCVEGCSA-N
MW455.36 g/mol
LogP4.36
Rot. Bonds7

About [(2R)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate

[(2R)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate (PubChem CID 40986718) has the molecular formula C20H20Cl2N2O4S and a molecular weight of 455.36 g/mol. Its IUPAC name is [(2R)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate.

Molecular Properties

Compound Name[(2R)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate
PubChem CID40986718
Molecular FormulaC20H20Cl2N2O4S
Molecular Weight455.36 g/mol
Exact Mass454.05
IUPAC Name[(2R)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate
SMILESC[C@@H](OC(=O)c1ccccc1SCC(=O)N(C)C)C(=O)Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C20H20Cl2N2O4S/c1-12(19(26)23-15-9-13(21)8-14(22)10-15)28-20(27)16-6-4-5-7-17(16)29-11-18(25)24(2)3/h4-10,12H,11H2,1-3H3,(H,23,26)/t12-/m1/s1
InChIKeyJZPXZHCNEITHJI-GFCCVEGCSA-N
XLogP4.36
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.36
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(2R)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate with MolForge

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Related Compounds

[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate
CID 9066757
[(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate
CID 9062231
[(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate
CID 9062263
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate
CID 9066760
[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate
CID 9066841
[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate
CID 9062257
[(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate
CID 9066836
[(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate
CID 9062254
[(2R)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 2-[(S)-ethylsulfinyl]benzoate
CID 11908147
[(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate
CID 9062276
[(2R)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 2-[(R)-methylsulfinyl]benzoate
CID 11926892
[(1S)-1-(2-chlorophenyl)ethyl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate
CID 9066796

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate?
The IUPAC name of [(2R)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate (CID 40986718) is [(2R)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate.
What is the SMILES notation for [(2R)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate?
The canonical SMILES for [(2R)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate is C[C@@H](OC(=O)c1ccccc1SCC(=O)N(C)C)C(=O)Nc1cc(Cl)cc(Cl)c1.
What is the InChIKey of [(2R)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate?
The InChIKey is JZPXZHCNEITHJI-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H20Cl2N2O4S/c1-12(19(26)23-15-9-13(21)8-14(22)10-15)28-20(27)16-6-4-5-7-17(16)29-11-18(25)24(2)3/h4-10,12H,11H2,1-3H3,(H,23,26)/t12-/m1/s1.
What are the key properties of [(2R)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate?
[(2R)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate has a molecular weight of 455.36 g/mol, XLogP of 4.36, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate is sourced from PubChem (CID 40986718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).