[(2R)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-[(5-chloro-2,4-dimethoxyphenyl)sulfamoyl]-4-methoxybenzoate

C26H23Cl2F3N2O8S — CID 99675810

IUPAC[(2R)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-[(5-chloro-2,4-dimethoxyphenyl)sulfamoyl]-4-methoxybenzoate
SMILESCOc1cc(OC)c(NS(=O)(=O)c2cc(C(=O)O[C@H](C)C(=O)Nc3cc(C(F)(F)F)ccc3Cl)ccc2OC)cc1Cl
InChIInChI=1S/C26H23Cl2F3N2O8S/c1-13(24(34)32-18-10-15(26(29,30)31)6-7-16(18)27)41-25(35)14-5-8-20(38-2)23(9-14)42(36,37)33-19-11-17(28)21(39-3)12-22(19)40-4/h5-13,33H,1-4H3,(H,32,34)/t13-/m1/s1
InChIKeyOUKVMRCQSWVASA-CYBMUJFWSA-N
MW651.44 g/mol
LogP6.02
Rot. Bonds10

About [(2R)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-[(5-chloro-2,4-dimethoxyphenyl)sulfamoyl]-4-methoxybenzoate

[(2R)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-[(5-chloro-2,4-dimethoxyphenyl)sulfamoyl]-4-methoxybenzoate (PubChem CID 99675810) has the molecular formula C26H23Cl2F3N2O8S and a molecular weight of 651.44 g/mol. Its IUPAC name is [(2R)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-[(5-chloro-2,4-dimethoxyphenyl)sulfamoyl]-4-methoxybenzoate.

Molecular Properties

Compound Name[(2R)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-[(5-chloro-2,4-dimethoxyphenyl)sulfamoyl]-4-methoxybenzoate
PubChem CID99675810
Molecular FormulaC26H23Cl2F3N2O8S
Molecular Weight651.44 g/mol
Exact Mass650.05
IUPAC Name[(2R)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-[(5-chloro-2,4-dimethoxyphenyl)sulfamoyl]-4-methoxybenzoate
SMILESCOc1cc(OC)c(NS(=O)(=O)c2cc(C(=O)O[C@H](C)C(=O)Nc3cc(C(F)(F)F)ccc3Cl)ccc2OC)cc1Cl
InChIInChI=1S/C26H23Cl2F3N2O8S/c1-13(24(34)32-18-10-15(26(29,30)31)6-7-16(18)27)41-25(35)14-5-8-20(38-2)23(9-14)42(36,37)33-19-11-17(28)21(39-3)12-22(19)40-4/h5-13,33H,1-4H3,(H,32,34)/t13-/m1/s1
InChIKeyOUKVMRCQSWVASA-CYBMUJFWSA-N
XLogP6.02
TPSA129.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.44
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 3-[(2,5-dichlorophenyl)sulfamoyl]-4-methoxybenzoate
CID 2481604
[(2S)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 4-(methoxymethyl)benzoate
CID 7488652
[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 4-[(3,4-difluorophenyl)sulfonylamino]benzoate
CID 3412105
[1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 4-chloro-3-methylsulfonylbenzoate
CID 55312051
[(2S)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 4,5-dimethoxy-2-nitrobenzoate
CID 2457463
[(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 3-(trifluoromethyl)benzoate
CID 7838837
[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-(cyclopentylsulfamoyl)-4-methoxybenzoate
CID 55319401
[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 6000257
[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 5-bromofuran-2-carboxylate
CID 3389681
[(2S)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] cyclopropanecarboxylate
CID 2358382
N-[3-[(2-chlorophenyl)sulfamoyl]-4-methoxyphenyl]-4-(trifluoromethyl)benzamide
CID 4312419
[(2S)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-methylbenzoate
CID 7709638

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-[(5-chloro-2,4-dimethoxyphenyl)sulfamoyl]-4-methoxybenzoate?
The IUPAC name of [(2R)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-[(5-chloro-2,4-dimethoxyphenyl)sulfamoyl]-4-methoxybenzoate (CID 99675810) is [(2R)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-[(5-chloro-2,4-dimethoxyphenyl)sulfamoyl]-4-methoxybenzoate.
What is the SMILES notation for [(2R)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-[(5-chloro-2,4-dimethoxyphenyl)sulfamoyl]-4-methoxybenzoate?
The canonical SMILES for [(2R)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-[(5-chloro-2,4-dimethoxyphenyl)sulfamoyl]-4-methoxybenzoate is COc1cc(OC)c(NS(=O)(=O)c2cc(C(=O)O[C@H](C)C(=O)Nc3cc(C(F)(F)F)ccc3Cl)ccc2OC)cc1Cl.
What is the InChIKey of [(2R)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-[(5-chloro-2,4-dimethoxyphenyl)sulfamoyl]-4-methoxybenzoate?
The InChIKey is OUKVMRCQSWVASA-CYBMUJFWSA-N. The full InChI is InChI=1S/C26H23Cl2F3N2O8S/c1-13(24(34)32-18-10-15(26(29,30)31)6-7-16(18)27)41-25(35)14-5-8-20(38-2)23(9-14)42(36,37)33-19-11-17(28)21(39-3)12-22(19)40-4/h5-13,33H,1-4H3,(H,32,34)/t13-/m1/s1.
What are the key properties of [(2R)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-[(5-chloro-2,4-dimethoxyphenyl)sulfamoyl]-4-methoxybenzoate?
[(2R)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-[(5-chloro-2,4-dimethoxyphenyl)sulfamoyl]-4-methoxybenzoate has a molecular weight of 651.44 g/mol, XLogP of 6.02, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-[(5-chloro-2,4-dimethoxyphenyl)sulfamoyl]-4-methoxybenzoate is sourced from PubChem (CID 99675810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).