[1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate

C19H20Cl2N2O5S — CID 42969466

IUPAC[1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
SMILESCc1ccc(S(=O)(=O)NCC(=O)OC(C)C(=O)Nc2cc(Cl)ccc2Cl)cc1C
InChIInChI=1S/C19H20Cl2N2O5S/c1-11-4-6-15(8-12(11)2)29(26,27)22-10-18(24)28-13(3)19(25)23-17-9-14(20)5-7-16(17)21/h4-9,13,22H,10H2,1-3H3,(H,23,25)
InChIKeyOIYCRFOXVHRJNP-UHFFFAOYSA-N
MW459.35 g/mol
LogP3.46
Rot. Bonds7

About [1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate

[1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate (PubChem CID 42969466) has the molecular formula C19H20Cl2N2O5S and a molecular weight of 459.35 g/mol. Its IUPAC name is [1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate.

Molecular Properties

Compound Name[1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
PubChem CID42969466
Molecular FormulaC19H20Cl2N2O5S
Molecular Weight459.35 g/mol
Exact Mass458.05
IUPAC Name[1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
SMILESCc1ccc(S(=O)(=O)NCC(=O)OC(C)C(=O)Nc2cc(Cl)ccc2Cl)cc1C
InChIInChI=1S/C19H20Cl2N2O5S/c1-11-4-6-15(8-12(11)2)29(26,27)22-10-18(24)28-13(3)19(25)23-17-9-14(20)5-7-16(17)21/h4-9,13,22H,10H2,1-3H3,(H,23,25)
InChIKeyOIYCRFOXVHRJNP-UHFFFAOYSA-N
XLogP3.46
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.35
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2-(benzenesulfonamido)acetate
CID 18275205
[1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-[(3,4-dichlorophenyl)sulfonylamino]acetate
CID 55324559
[1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 46617225
propan-2-yl 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
CID 43010505
N-(2,5-dichlorophenyl)-2-[(4-fluoro-3-methylphenyl)sulfonylamino]acetamide
CID 113001324
[1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 2-[(3,4-dichlorophenyl)sulfonylamino]acetate
CID 46621713
[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 3-[(3,4-difluorophenyl)sulfonylamino]propanoate
CID 55322337
[1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 46617396
[1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2-[(2-methylbenzoyl)amino]acetate
CID 18208940
[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 4-methylpentanoate
CID 7848170
[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 3,3-dimethylbutanoate
CID 7950785
[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-[(4-fluorophenyl)sulfonylamino]acetate
CID 7954206

Frequently Asked Questions

What is the IUPAC name of [1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate?
The IUPAC name of [1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate (CID 42969466) is [1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate.
What is the SMILES notation for [1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate?
The canonical SMILES for [1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate is Cc1ccc(S(=O)(=O)NCC(=O)OC(C)C(=O)Nc2cc(Cl)ccc2Cl)cc1C.
What is the InChIKey of [1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate?
The InChIKey is OIYCRFOXVHRJNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20Cl2N2O5S/c1-11-4-6-15(8-12(11)2)29(26,27)22-10-18(24)28-13(3)19(25)23-17-9-14(20)5-7-16(17)21/h4-9,13,22H,10H2,1-3H3,(H,23,25).
What are the key properties of [1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate?
[1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate has a molecular weight of 459.35 g/mol, XLogP of 3.46, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate is sourced from PubChem (CID 42969466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).