[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 3-[(3,4-difluorophenyl)sulfonylamino]propanoate

C19H19ClF2N2O6S — CID 55322337

IUPAC[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 3-[(3,4-difluorophenyl)sulfonylamino]propanoate
SMILESCOc1ccc(Cl)cc1NC(=O)C(C)OC(=O)CCNS(=O)(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C19H19ClF2N2O6S/c1-11(19(26)24-16-9-12(20)3-6-17(16)29-2)30-18(25)7-8-23-31(27,28)13-4-5-14(21)15(22)10-13/h3-6,9-11,23H,7-8H2,1-2H3,(H,24,26)
InChIKeyDRHJIAVRELCDOF-UHFFFAOYSA-N
MW476.89 g/mol
LogP2.87
Rot. Bonds9

About [1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 3-[(3,4-difluorophenyl)sulfonylamino]propanoate

[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 3-[(3,4-difluorophenyl)sulfonylamino]propanoate (PubChem CID 55322337) has the molecular formula C19H19ClF2N2O6S and a molecular weight of 476.89 g/mol. Its IUPAC name is [1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 3-[(3,4-difluorophenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Name[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 3-[(3,4-difluorophenyl)sulfonylamino]propanoate
PubChem CID55322337
Molecular FormulaC19H19ClF2N2O6S
Molecular Weight476.89 g/mol
Exact Mass476.06
IUPAC Name[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 3-[(3,4-difluorophenyl)sulfonylamino]propanoate
SMILESCOc1ccc(Cl)cc1NC(=O)C(C)OC(=O)CCNS(=O)(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C19H19ClF2N2O6S/c1-11(19(26)24-16-9-12(20)3-6-17(16)29-2)30-18(25)7-8-23-31(27,28)13-4-5-14(21)15(22)10-13/h3-6,9-11,23H,7-8H2,1-2H3,(H,24,26)
InChIKeyDRHJIAVRELCDOF-UHFFFAOYSA-N
XLogP2.87
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.89
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(5-chloro-2-methoxyphenyl)-3-[(3,4-difluorophenyl)sulfonylamino]propanamide
CID 26582388
[1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 3-[(3,4-difluorophenyl)sulfonylamino]propanoate
CID 55423916
[(2R)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 3-[(3,4-difluorophenyl)sulfonylamino]propanoate
CID 8954623
[1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl] 3-[(3,4-difluorophenyl)sulfonylamino]propanoate
CID 55367914
[1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 3-[(3,4-difluorophenyl)sulfonylamino]propanoate
CID 55424240
[(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 3,3-dimethylbutanoate
CID 7950775
[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 3-(phenylcarbamoylamino)propanoate
CID 7805410
[1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
CID 42969466
[(2S)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 3-(thiophen-2-ylsulfonylamino)propanoate
CID 27456306
[1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 3-[(4-ethoxyphenyl)sulfonylamino]propanoate
CID 46619039
[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 4-(4-methoxyphenoxy)butanoate
CID 7147098
[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 4-(2,5-dimethylphenyl)-4-oxobutanoate
CID 7212587

Frequently Asked Questions

What is the IUPAC name of [1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 3-[(3,4-difluorophenyl)sulfonylamino]propanoate?
The IUPAC name of [1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 3-[(3,4-difluorophenyl)sulfonylamino]propanoate (CID 55322337) is [1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 3-[(3,4-difluorophenyl)sulfonylamino]propanoate.
What is the SMILES notation for [1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 3-[(3,4-difluorophenyl)sulfonylamino]propanoate?
The canonical SMILES for [1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 3-[(3,4-difluorophenyl)sulfonylamino]propanoate is COc1ccc(Cl)cc1NC(=O)C(C)OC(=O)CCNS(=O)(=O)c1ccc(F)c(F)c1.
What is the InChIKey of [1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 3-[(3,4-difluorophenyl)sulfonylamino]propanoate?
The InChIKey is DRHJIAVRELCDOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClF2N2O6S/c1-11(19(26)24-16-9-12(20)3-6-17(16)29-2)30-18(25)7-8-23-31(27,28)13-4-5-14(21)15(22)10-13/h3-6,9-11,23H,7-8H2,1-2H3,(H,24,26).
What are the key properties of [1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 3-[(3,4-difluorophenyl)sulfonylamino]propanoate?
[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 3-[(3,4-difluorophenyl)sulfonylamino]propanoate has a molecular weight of 476.89 g/mol, XLogP of 2.87, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 3-[(3,4-difluorophenyl)sulfonylamino]propanoate is sourced from PubChem (CID 55322337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).