[(2R)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 5-[(2-fluorophenyl)sulfamoyl]-2,3-dimethoxybenzoate

C24H21Cl2FN2O7S — CID 98384330

IUPAC[(2R)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 5-[(2-fluorophenyl)sulfamoyl]-2,3-dimethoxybenzoate
SMILESCOc1cc(S(=O)(=O)Nc2ccccc2F)cc(C(=O)O[C@H](C)C(=O)Nc2cccc(Cl)c2Cl)c1OC
InChIInChI=1S/C24H21Cl2FN2O7S/c1-13(23(30)28-19-10-6-7-16(25)21(19)26)36-24(31)15-11-14(12-20(34-2)22(15)35-3)37(32,33)29-18-9-5-4-8-17(18)27/h4-13,29H,1-3H3,(H,28,30)/t13-/m1/s1
InChIKeyXUOXXBNDWMEXAH-CYBMUJFWSA-N
MW571.41 g/mol
LogP5.13
Rot. Bonds9

About [(2R)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 5-[(2-fluorophenyl)sulfamoyl]-2,3-dimethoxybenzoate

[(2R)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 5-[(2-fluorophenyl)sulfamoyl]-2,3-dimethoxybenzoate (PubChem CID 98384330) has the molecular formula C24H21Cl2FN2O7S and a molecular weight of 571.41 g/mol. Its IUPAC name is [(2R)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 5-[(2-fluorophenyl)sulfamoyl]-2,3-dimethoxybenzoate.

Molecular Properties

Compound Name[(2R)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 5-[(2-fluorophenyl)sulfamoyl]-2,3-dimethoxybenzoate
PubChem CID98384330
Molecular FormulaC24H21Cl2FN2O7S
Molecular Weight571.41 g/mol
Exact Mass570.04
IUPAC Name[(2R)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 5-[(2-fluorophenyl)sulfamoyl]-2,3-dimethoxybenzoate
SMILESCOc1cc(S(=O)(=O)Nc2ccccc2F)cc(C(=O)O[C@H](C)C(=O)Nc2cccc(Cl)c2Cl)c1OC
InChIInChI=1S/C24H21Cl2FN2O7S/c1-13(23(30)28-19-10-6-7-16(25)21(19)26)36-24(31)15-11-14(12-20(34-2)22(15)35-3)37(32,33)29-18-9-5-4-8-17(18)27/h4-13,29H,1-3H3,(H,28,30)/t13-/m1/s1
InChIKeyXUOXXBNDWMEXAH-CYBMUJFWSA-N
XLogP5.13
TPSA120.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.41
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[(2S)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 5-[(2-fluorophenyl)sulfamoyl]-2,3-dimethoxybenzoate
CID 98384329
[1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 2,3-dimethoxybenzoate
CID 42963207
[(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3-[(2-methoxyphenyl)sulfamoyl]benzoate
CID 2436859
5-[(2-fluorophenyl)sulfamoyl]-2,3-dimethoxy-N-(3-propan-2-ylphenyl)benzamide
CID 30502190
[1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-chloro-5-[(3-methylphenyl)sulfamoyl]benzoate
CID 42997618
3-(dimethylaminocarbamoyl)-N-(2-fluorophenyl)-4,5-dimethoxybenzenesulfonamide
CID 9163771
[1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate
CID 42985996
N-[(1S)-1-cyclopropylethyl]-5-[(2-fluorophenyl)sulfamoyl]-2,3-dimethoxybenzamide
CID 41104484
[(2S)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 4-[(3,4-difluorophenyl)sulfonylamino]benzoate
CID 2373481
5-[(2-fluorophenyl)sulfamoyl]-2,3-dimethoxy-N-(4-methylsulfanylphenyl)benzamide
CID 27364829
N-(2-amino-2-oxoethyl)-5-[(2-fluorophenyl)sulfamoyl]-2,3-dimethoxybenzamide
CID 9295134
[(2S)-1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-chloro-5-[(2-fluorophenyl)sulfamoyl]benzoate
CID 98393706

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 5-[(2-fluorophenyl)sulfamoyl]-2,3-dimethoxybenzoate?
The IUPAC name of [(2R)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 5-[(2-fluorophenyl)sulfamoyl]-2,3-dimethoxybenzoate (CID 98384330) is [(2R)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 5-[(2-fluorophenyl)sulfamoyl]-2,3-dimethoxybenzoate.
What is the SMILES notation for [(2R)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 5-[(2-fluorophenyl)sulfamoyl]-2,3-dimethoxybenzoate?
The canonical SMILES for [(2R)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 5-[(2-fluorophenyl)sulfamoyl]-2,3-dimethoxybenzoate is COc1cc(S(=O)(=O)Nc2ccccc2F)cc(C(=O)O[C@H](C)C(=O)Nc2cccc(Cl)c2Cl)c1OC.
What is the InChIKey of [(2R)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 5-[(2-fluorophenyl)sulfamoyl]-2,3-dimethoxybenzoate?
The InChIKey is XUOXXBNDWMEXAH-CYBMUJFWSA-N. The full InChI is InChI=1S/C24H21Cl2FN2O7S/c1-13(23(30)28-19-10-6-7-16(25)21(19)26)36-24(31)15-11-14(12-20(34-2)22(15)35-3)37(32,33)29-18-9-5-4-8-17(18)27/h4-13,29H,1-3H3,(H,28,30)/t13-/m1/s1.
What are the key properties of [(2R)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 5-[(2-fluorophenyl)sulfamoyl]-2,3-dimethoxybenzoate?
[(2R)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 5-[(2-fluorophenyl)sulfamoyl]-2,3-dimethoxybenzoate has a molecular weight of 571.41 g/mol, XLogP of 5.13, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 5-[(2-fluorophenyl)sulfamoyl]-2,3-dimethoxybenzoate is sourced from PubChem (CID 98384330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).