[1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate

C19H20ClFN2O6S — CID 55937037

IUPAC[1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate
SMILESCOc1ccc(S(=O)(=O)N[C@@H](C)C(=O)OC(C)C(=O)Nc2ccc(Cl)cc2F)cc1
InChIInChI=1S/C19H20ClFN2O6S/c1-11(23-30(26,27)15-7-5-14(28-3)6-8-15)19(25)29-12(2)18(24)22-17-9-4-13(20)10-16(17)21/h4-12,23H,1-3H3,(H,22,24)/t11-,12?/m0/s1
InChIKeyFKXCGXXATBULIG-PXYINDEMSA-N
MW458.90 g/mol
LogP2.72
Rot. Bonds8

About [1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate

[1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate (PubChem CID 55937037) has the molecular formula C19H20ClFN2O6S and a molecular weight of 458.90 g/mol. Its IUPAC name is [1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Name[1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate
PubChem CID55937037
Molecular FormulaC19H20ClFN2O6S
Molecular Weight458.90 g/mol
Exact Mass458.07
IUPAC Name[1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate
SMILESCOc1ccc(S(=O)(=O)N[C@@H](C)C(=O)OC(C)C(=O)Nc2ccc(Cl)cc2F)cc1
InChIInChI=1S/C19H20ClFN2O6S/c1-11(23-30(26,27)15-7-5-14(28-3)6-8-15)19(25)29-12(2)18(24)22-17-9-4-13(20)10-16(17)21/h4-12,23H,1-3H3,(H,22,24)/t11-,12?/m0/s1
InChIKeyFKXCGXXATBULIG-PXYINDEMSA-N
XLogP2.72
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.90
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate with MolForge

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Related Compounds

[1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-[(4-methoxyphenyl)sulfonylamino]propanoate
CID 55323696
(1-anilino-1-oxopropan-2-yl) (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate
CID 55928591
[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] (2S)-2-[(3,4-dichlorophenyl)sulfonylamino]propanoate
CID 16565701
(2S)-N-(4-bromo-2-fluorophenyl)-2-[(4-methoxyphenyl)sulfonylamino]propanamide
CID 124549862
N-(4-bromo-2-fluorophenyl)-2-[(4-methoxyphenyl)sulfonylamino]propanamide
CID 3943319
[1-oxo-1-(propan-2-ylamino)propan-2-yl] (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate
CID 55927675
[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] (2S)-2-[(4-fluorophenyl)sulfonylamino]propanoate
CID 7609248
(2R)-2-[(4-chlorophenyl)sulfonylamino]-N-(2,5-dimethoxyphenyl)propanamide
CID 7318747
[(2R)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
CID 8665661
[(2R)-1-(ethylamino)-1-oxopropan-2-yl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate
CID 8841956
[1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 2-(thiophene-2-carbonylamino)propanoate
CID 55484876
(2S)-N-(2,4-dichlorophenyl)-2-[(4-fluorophenyl)sulfonylamino]propanamide
CID 7366747

Frequently Asked Questions

What is the IUPAC name of [1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate?
The IUPAC name of [1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate (CID 55937037) is [1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate.
What is the SMILES notation for [1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate?
The canonical SMILES for [1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate is COc1ccc(S(=O)(=O)N[C@@H](C)C(=O)OC(C)C(=O)Nc2ccc(Cl)cc2F)cc1.
What is the InChIKey of [1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate?
The InChIKey is FKXCGXXATBULIG-PXYINDEMSA-N. The full InChI is InChI=1S/C19H20ClFN2O6S/c1-11(23-30(26,27)15-7-5-14(28-3)6-8-15)19(25)29-12(2)18(24)22-17-9-4-13(20)10-16(17)21/h4-12,23H,1-3H3,(H,22,24)/t11-,12?/m0/s1.
What are the key properties of [1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate?
[1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate has a molecular weight of 458.90 g/mol, XLogP of 2.72, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate is sourced from PubChem (CID 55937037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).