[(2S)-1-(3-nitroanilino)-1-oxopropan-2-yl] 4-[methyl(phenyl)sulfamoyl]benzoate

C23H21N3O7S — CID 2598432

IUPAC[(2S)-1-(3-nitroanilino)-1-oxopropan-2-yl] 4-[methyl(phenyl)sulfamoyl]benzoate
SMILESC[C@H](OC(=O)c1ccc(S(=O)(=O)N(C)c2ccccc2)cc1)C(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C23H21N3O7S/c1-16(22(27)24-18-7-6-10-20(15-18)26(29)30)33-23(28)17-11-13-21(14-12-17)34(31,32)25(2)19-8-4-3-5-9-19/h3-16H,1-2H3,(H,24,27)/t16-/m0/s1
InChIKeyYVEWPUMYQRNHPY-INIZCTEOSA-N
MW483.50 g/mol
LogP3.60
Rot. Bonds8

About [(2S)-1-(3-nitroanilino)-1-oxopropan-2-yl] 4-[methyl(phenyl)sulfamoyl]benzoate

[(2S)-1-(3-nitroanilino)-1-oxopropan-2-yl] 4-[methyl(phenyl)sulfamoyl]benzoate (PubChem CID 2598432) has the molecular formula C23H21N3O7S and a molecular weight of 483.50 g/mol. Its IUPAC name is [(2S)-1-(3-nitroanilino)-1-oxopropan-2-yl] 4-[methyl(phenyl)sulfamoyl]benzoate.

Molecular Properties

Compound Name[(2S)-1-(3-nitroanilino)-1-oxopropan-2-yl] 4-[methyl(phenyl)sulfamoyl]benzoate
PubChem CID2598432
Molecular FormulaC23H21N3O7S
Molecular Weight483.50 g/mol
Exact Mass483.11
IUPAC Name[(2S)-1-(3-nitroanilino)-1-oxopropan-2-yl] 4-[methyl(phenyl)sulfamoyl]benzoate
SMILESC[C@H](OC(=O)c1ccc(S(=O)(=O)N(C)c2ccccc2)cc1)C(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C23H21N3O7S/c1-16(22(27)24-18-7-6-10-20(15-18)26(29)30)33-23(28)17-11-13-21(14-12-17)34(31,32)25(2)19-8-4-3-5-9-19/h3-16H,1-2H3,(H,24,27)/t16-/m0/s1
InChIKeyYVEWPUMYQRNHPY-INIZCTEOSA-N
XLogP3.60
TPSA135.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.50
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

4-[benzenesulfonyl(methyl)amino]-N-(3-nitrophenyl)benzamide
CID 1320507
[(2R)-1-(3-nitroanilino)-1-oxopropan-2-yl] 4-bromobenzoate
CID 2625561
[(2R)-1-(3-nitroanilino)-1-oxopropan-2-yl] 4-(diethylamino)benzoate
CID 2092399
[(2R)-1-(3-nitroanilino)-1-oxopropan-2-yl] 4-(hydroxymethyl)benzoate
CID 2537778
[(2S)-1-(3-nitroanilino)-1-oxopropan-2-yl] 4-ethoxybenzoate
CID 2521766
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 4-[methyl(phenyl)sulfamoyl]benzoate
CID 7440122
[1-(3-nitroanilino)-1-oxopropan-2-yl] 3,4-difluorobenzoate
CID 55375835
[1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4-[methyl(phenyl)sulfamoyl]benzoate
CID 55418987
[(2S)-1-anilino-1-oxopropan-2-yl] 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate
CID 2595310
4-[(4-methoxyphenyl)sulfonyl-methylamino]-N-(3-nitrophenyl)benzamide
CID 1255625
[(2S)-1-(3-nitroanilino)-1-oxopropan-2-yl] 4-[(5-bromothiophen-2-yl)sulfonylamino]benzoate
CID 2426387
[(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-[methyl(phenyl)sulfamoyl]benzoate
CID 2598774

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(3-nitroanilino)-1-oxopropan-2-yl] 4-[methyl(phenyl)sulfamoyl]benzoate?
The IUPAC name of [(2S)-1-(3-nitroanilino)-1-oxopropan-2-yl] 4-[methyl(phenyl)sulfamoyl]benzoate (CID 2598432) is [(2S)-1-(3-nitroanilino)-1-oxopropan-2-yl] 4-[methyl(phenyl)sulfamoyl]benzoate.
What is the SMILES notation for [(2S)-1-(3-nitroanilino)-1-oxopropan-2-yl] 4-[methyl(phenyl)sulfamoyl]benzoate?
The canonical SMILES for [(2S)-1-(3-nitroanilino)-1-oxopropan-2-yl] 4-[methyl(phenyl)sulfamoyl]benzoate is C[C@H](OC(=O)c1ccc(S(=O)(=O)N(C)c2ccccc2)cc1)C(=O)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of [(2S)-1-(3-nitroanilino)-1-oxopropan-2-yl] 4-[methyl(phenyl)sulfamoyl]benzoate?
The InChIKey is YVEWPUMYQRNHPY-INIZCTEOSA-N. The full InChI is InChI=1S/C23H21N3O7S/c1-16(22(27)24-18-7-6-10-20(15-18)26(29)30)33-23(28)17-11-13-21(14-12-17)34(31,32)25(2)19-8-4-3-5-9-19/h3-16H,1-2H3,(H,24,27)/t16-/m0/s1.
What are the key properties of [(2S)-1-(3-nitroanilino)-1-oxopropan-2-yl] 4-[methyl(phenyl)sulfamoyl]benzoate?
[(2S)-1-(3-nitroanilino)-1-oxopropan-2-yl] 4-[methyl(phenyl)sulfamoyl]benzoate has a molecular weight of 483.50 g/mol, XLogP of 3.60, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(3-nitroanilino)-1-oxopropan-2-yl] 4-[methyl(phenyl)sulfamoyl]benzoate is sourced from PubChem (CID 2598432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).