[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-[(2-methyl-5-nitrophenyl)sulfonylamino]benzoate

C24H21N3O9S — CID 98393753

IUPAC[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-[(2-methyl-5-nitrophenyl)sulfonylamino]benzoate
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc(C(=O)O[C@H](C)C(=O)Nc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C24H21N3O9S/c1-14-3-9-19(27(30)31)12-22(14)37(32,33)26-17-6-4-16(5-7-17)24(29)36-15(2)23(28)25-18-8-10-20-21(11-18)35-13-34-20/h3-12,15,26H,13H2,1-2H3,(H,25,28)/t15-/m1/s1
InChIKeyXOWUJQPBNQGRJT-OAHLLOKOSA-N
MW527.51 g/mol
LogP3.62
Rot. Bonds8

About [(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-[(2-methyl-5-nitrophenyl)sulfonylamino]benzoate

[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-[(2-methyl-5-nitrophenyl)sulfonylamino]benzoate (PubChem CID 98393753) has the molecular formula C24H21N3O9S and a molecular weight of 527.51 g/mol. Its IUPAC name is [(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-[(2-methyl-5-nitrophenyl)sulfonylamino]benzoate.

Molecular Properties

Compound Name[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-[(2-methyl-5-nitrophenyl)sulfonylamino]benzoate
PubChem CID98393753
Molecular FormulaC24H21N3O9S
Molecular Weight527.51 g/mol
Exact Mass527.10
IUPAC Name[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-[(2-methyl-5-nitrophenyl)sulfonylamino]benzoate
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc(C(=O)O[C@H](C)C(=O)Nc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C24H21N3O9S/c1-14-3-9-19(27(30)31)12-22(14)37(32,33)26-17-6-4-16(5-7-17)24(29)36-15(2)23(28)25-18-8-10-20-21(11-18)35-13-34-20/h3-12,15,26H,13H2,1-2H3,(H,25,28)/t15-/m1/s1
InChIKeyXOWUJQPBNQGRJT-OAHLLOKOSA-N
XLogP3.62
TPSA163.17 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.51
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-nitrobenzoate
CID 7504361
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-methylsulfonylbenzoate
CID 7744703
[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-(carbamoylamino)benzoate
CID 42902670
[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-bromo-3-nitrobenzoate
CID 18777937
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-chlorobenzoate
CID 2629281
[1-(4-nitroanilino)-1-oxopropan-2-yl] 4-[(4-methylphenyl)sulfamoyl]benzoate
CID 42987268
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-nitro-1H-pyrrole-2-carboxylate
CID 9454027
[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 3,4-dimethylbenzoate
CID 2563448
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-formylbenzoate
CID 7669494
[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-(hydroxymethyl)benzoate
CID 46795614
[1-(4-acetylanilino)-1-oxopropan-2-yl] 4-[(2,5-dimethylphenyl)sulfonylamino]benzoate
CID 3549447
[1-(3-methylanilino)-1-oxopropan-2-yl] 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate
CID 42987519

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-[(2-methyl-5-nitrophenyl)sulfonylamino]benzoate?
The IUPAC name of [(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-[(2-methyl-5-nitrophenyl)sulfonylamino]benzoate (CID 98393753) is [(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-[(2-methyl-5-nitrophenyl)sulfonylamino]benzoate.
What is the SMILES notation for [(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-[(2-methyl-5-nitrophenyl)sulfonylamino]benzoate?
The canonical SMILES for [(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-[(2-methyl-5-nitrophenyl)sulfonylamino]benzoate is Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc(C(=O)O[C@H](C)C(=O)Nc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of [(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-[(2-methyl-5-nitrophenyl)sulfonylamino]benzoate?
The InChIKey is XOWUJQPBNQGRJT-OAHLLOKOSA-N. The full InChI is InChI=1S/C24H21N3O9S/c1-14-3-9-19(27(30)31)12-22(14)37(32,33)26-17-6-4-16(5-7-17)24(29)36-15(2)23(28)25-18-8-10-20-21(11-18)35-13-34-20/h3-12,15,26H,13H2,1-2H3,(H,25,28)/t15-/m1/s1.
What are the key properties of [(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-[(2-methyl-5-nitrophenyl)sulfonylamino]benzoate?
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-[(2-methyl-5-nitrophenyl)sulfonylamino]benzoate has a molecular weight of 527.51 g/mol, XLogP of 3.62, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-[(2-methyl-5-nitrophenyl)sulfonylamino]benzoate is sourced from PubChem (CID 98393753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).