[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 5-[(4-fluorophenyl)sulfamoyl]-2-methylbenzoate

C24H22FN3O8S — CID 2375488

IUPAC[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 5-[(4-fluorophenyl)sulfamoyl]-2-methylbenzoate
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H](C)OC(=O)c1cc(S(=O)(=O)Nc2ccc(F)cc2)ccc1C
InChIInChI=1S/C24H22FN3O8S/c1-14-4-10-19(37(33,34)27-17-7-5-16(25)6-8-17)13-20(14)24(30)36-15(2)23(29)26-21-12-18(28(31)32)9-11-22(21)35-3/h4-13,15,27H,1-3H3,(H,26,29)/t15-/m1/s1
InChIKeyACISRDAXLCKHOT-OAHLLOKOSA-N
MW531.52 g/mol
LogP4.04
Rot. Bonds9

About [(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 5-[(4-fluorophenyl)sulfamoyl]-2-methylbenzoate

[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 5-[(4-fluorophenyl)sulfamoyl]-2-methylbenzoate (PubChem CID 2375488) has the molecular formula C24H22FN3O8S and a molecular weight of 531.52 g/mol. Its IUPAC name is [(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 5-[(4-fluorophenyl)sulfamoyl]-2-methylbenzoate.

Molecular Properties

Compound Name[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 5-[(4-fluorophenyl)sulfamoyl]-2-methylbenzoate
PubChem CID2375488
Molecular FormulaC24H22FN3O8S
Molecular Weight531.52 g/mol
Exact Mass531.11
IUPAC Name[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 5-[(4-fluorophenyl)sulfamoyl]-2-methylbenzoate
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H](C)OC(=O)c1cc(S(=O)(=O)Nc2ccc(F)cc2)ccc1C
InChIInChI=1S/C24H22FN3O8S/c1-14-4-10-19(37(33,34)27-17-7-5-16(25)6-8-17)13-20(14)24(30)36-15(2)23(29)26-21-12-18(28(31)32)9-11-22(21)35-3/h4-13,15,27H,1-3H3,(H,26,29)/t15-/m1/s1
InChIKeyACISRDAXLCKHOT-OAHLLOKOSA-N
XLogP4.04
TPSA153.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.52
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 5-[(4-fluorophenyl)sulfamoyl]-2-methylbenzoate?
The IUPAC name of [(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 5-[(4-fluorophenyl)sulfamoyl]-2-methylbenzoate (CID 2375488) is [(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 5-[(4-fluorophenyl)sulfamoyl]-2-methylbenzoate.
What is the SMILES notation for [(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 5-[(4-fluorophenyl)sulfamoyl]-2-methylbenzoate?
The canonical SMILES for [(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 5-[(4-fluorophenyl)sulfamoyl]-2-methylbenzoate is COc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H](C)OC(=O)c1cc(S(=O)(=O)Nc2ccc(F)cc2)ccc1C.
What is the InChIKey of [(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 5-[(4-fluorophenyl)sulfamoyl]-2-methylbenzoate?
The InChIKey is ACISRDAXLCKHOT-OAHLLOKOSA-N. The full InChI is InChI=1S/C24H22FN3O8S/c1-14-4-10-19(37(33,34)27-17-7-5-16(25)6-8-17)13-20(14)24(30)36-15(2)23(29)26-21-12-18(28(31)32)9-11-22(21)35-3/h4-13,15,27H,1-3H3,(H,26,29)/t15-/m1/s1.
What are the key properties of [(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 5-[(4-fluorophenyl)sulfamoyl]-2-methylbenzoate?
[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 5-[(4-fluorophenyl)sulfamoyl]-2-methylbenzoate has a molecular weight of 531.52 g/mol, XLogP of 4.04, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 5-[(4-fluorophenyl)sulfamoyl]-2-methylbenzoate is sourced from PubChem (CID 2375488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).