[(2S)-1-(2,4-dimethoxyphenyl)-1-oxopropan-2-yl] 3-[(2-methoxy-5-nitrophenyl)sulfamoyl]benzoate

C25H24N2O10S — CID 2481912

IUPAC[(2S)-1-(2,4-dimethoxyphenyl)-1-oxopropan-2-yl] 3-[(2-methoxy-5-nitrophenyl)sulfamoyl]benzoate
SMILESCOc1ccc(C(=O)[C@H](C)OC(=O)c2cccc(S(=O)(=O)Nc3cc([N+](=O)[O-])ccc3OC)c2)c(OC)c1
InChIInChI=1S/C25H24N2O10S/c1-15(24(28)20-10-9-18(34-2)14-23(20)36-4)37-25(29)16-6-5-7-19(12-16)38(32,33)26-21-13-17(27(30)31)8-11-22(21)35-3/h5-15,26H,1-4H3/t15-/m0/s1
InChIKeyZFNRLXYPEYNKEK-HNNXBMFYSA-N
MW544.54 g/mol
LogP3.85
Rot. Bonds11

About [(2S)-1-(2,4-dimethoxyphenyl)-1-oxopropan-2-yl] 3-[(2-methoxy-5-nitrophenyl)sulfamoyl]benzoate

[(2S)-1-(2,4-dimethoxyphenyl)-1-oxopropan-2-yl] 3-[(2-methoxy-5-nitrophenyl)sulfamoyl]benzoate (PubChem CID 2481912) has the molecular formula C25H24N2O10S and a molecular weight of 544.54 g/mol. Its IUPAC name is [(2S)-1-(2,4-dimethoxyphenyl)-1-oxopropan-2-yl] 3-[(2-methoxy-5-nitrophenyl)sulfamoyl]benzoate.

Molecular Properties

Compound Name[(2S)-1-(2,4-dimethoxyphenyl)-1-oxopropan-2-yl] 3-[(2-methoxy-5-nitrophenyl)sulfamoyl]benzoate
PubChem CID2481912
Molecular FormulaC25H24N2O10S
Molecular Weight544.54 g/mol
Exact Mass544.12
IUPAC Name[(2S)-1-(2,4-dimethoxyphenyl)-1-oxopropan-2-yl] 3-[(2-methoxy-5-nitrophenyl)sulfamoyl]benzoate
SMILESCOc1ccc(C(=O)[C@H](C)OC(=O)c2cccc(S(=O)(=O)Nc3cc([N+](=O)[O-])ccc3OC)c2)c(OC)c1
InChIInChI=1S/C25H24N2O10S/c1-15(24(28)20-10-9-18(34-2)14-23(20)36-4)37-25(29)16-6-5-7-19(12-16)38(32,33)26-21-13-17(27(30)31)8-11-22(21)35-3/h5-15,26H,1-4H3/t15-/m0/s1
InChIKeyZFNRLXYPEYNKEK-HNNXBMFYSA-N
XLogP3.85
TPSA160.37 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.54
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(1-amino-1-oxopropan-2-yl) 3-[(2-methoxy-5-nitrophenyl)sulfamoyl]benzoate
CID 4853346
[(2S)-1-(2,4-dimethoxyphenyl)-1-oxopropan-2-yl] 3-(diethylsulfamoyl)benzoate
CID 2625925
N-(2,5-dimethoxyphenyl)-3-nitrobenzenesulfonamide
CID 2885763
N-(3,5-dimethylphenyl)-3-[(2-methoxy-5-nitrophenyl)sulfamoyl]benzamide
CID 26696362
N-(2-methoxy-5-nitrophenyl)benzenesulfonamide
CID 798871
propan-2-yl 3-[(2-methoxyphenyl)sulfamoyl]benzoate
CID 35468470
[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 3-bromobenzoate
CID 2495314
3-cyano-N-(2-methoxy-5-nitrophenyl)benzenesulfonamide
CID 7938488
N-(cyclohexylmethyl)-3-[(2-methoxy-5-nitrophenyl)sulfamoyl]benzamide
CID 2687868
(2R,3R)-2,3-bis[(3-methoxybenzoyl)oxy]-4-(2-methoxy-5-nitroanilino)-4-oxobutanoic acid
CID 126387782
(2R,3S)-2,3-bis[(3-methoxybenzoyl)oxy]-4-(2-methoxy-5-nitroanilino)-4-oxobutanoic acid
CID 126387785
[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 4-methoxybenzoate
CID 2510158

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2,4-dimethoxyphenyl)-1-oxopropan-2-yl] 3-[(2-methoxy-5-nitrophenyl)sulfamoyl]benzoate?
The IUPAC name of [(2S)-1-(2,4-dimethoxyphenyl)-1-oxopropan-2-yl] 3-[(2-methoxy-5-nitrophenyl)sulfamoyl]benzoate (CID 2481912) is [(2S)-1-(2,4-dimethoxyphenyl)-1-oxopropan-2-yl] 3-[(2-methoxy-5-nitrophenyl)sulfamoyl]benzoate.
What is the SMILES notation for [(2S)-1-(2,4-dimethoxyphenyl)-1-oxopropan-2-yl] 3-[(2-methoxy-5-nitrophenyl)sulfamoyl]benzoate?
The canonical SMILES for [(2S)-1-(2,4-dimethoxyphenyl)-1-oxopropan-2-yl] 3-[(2-methoxy-5-nitrophenyl)sulfamoyl]benzoate is COc1ccc(C(=O)[C@H](C)OC(=O)c2cccc(S(=O)(=O)Nc3cc([N+](=O)[O-])ccc3OC)c2)c(OC)c1.
What is the InChIKey of [(2S)-1-(2,4-dimethoxyphenyl)-1-oxopropan-2-yl] 3-[(2-methoxy-5-nitrophenyl)sulfamoyl]benzoate?
The InChIKey is ZFNRLXYPEYNKEK-HNNXBMFYSA-N. The full InChI is InChI=1S/C25H24N2O10S/c1-15(24(28)20-10-9-18(34-2)14-23(20)36-4)37-25(29)16-6-5-7-19(12-16)38(32,33)26-21-13-17(27(30)31)8-11-22(21)35-3/h5-15,26H,1-4H3/t15-/m0/s1.
What are the key properties of [(2S)-1-(2,4-dimethoxyphenyl)-1-oxopropan-2-yl] 3-[(2-methoxy-5-nitrophenyl)sulfamoyl]benzoate?
[(2S)-1-(2,4-dimethoxyphenyl)-1-oxopropan-2-yl] 3-[(2-methoxy-5-nitrophenyl)sulfamoyl]benzoate has a molecular weight of 544.54 g/mol, XLogP of 3.85, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2,4-dimethoxyphenyl)-1-oxopropan-2-yl] 3-[(2-methoxy-5-nitrophenyl)sulfamoyl]benzoate is sourced from PubChem (CID 2481912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).