[(1R)-1-(3-nitrophenyl)ethyl] 4-[methoxy(methyl)sulfamoyl]benzoate

C17H18N2O7S — CID 8958360

IUPAC[(1R)-1-(3-nitrophenyl)ethyl] 4-[methoxy(methyl)sulfamoyl]benzoate
SMILESCON(C)S(=O)(=O)c1ccc(C(=O)O[C@H](C)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C17H18N2O7S/c1-12(14-5-4-6-15(11-14)19(21)22)26-17(20)13-7-9-16(10-8-13)27(23,24)18(2)25-3/h4-12H,1-3H3/t12-/m1/s1
InChIKeyYPHGJBXPXQACHG-GFCCVEGCSA-N
MW394.41 g/mol
LogP2.69
Rot. Bonds7

About [(1R)-1-(3-nitrophenyl)ethyl] 4-[methoxy(methyl)sulfamoyl]benzoate

[(1R)-1-(3-nitrophenyl)ethyl] 4-[methoxy(methyl)sulfamoyl]benzoate (PubChem CID 8958360) has the molecular formula C17H18N2O7S and a molecular weight of 394.41 g/mol. Its IUPAC name is [(1R)-1-(3-nitrophenyl)ethyl] 4-[methoxy(methyl)sulfamoyl]benzoate.

Molecular Properties

Compound Name[(1R)-1-(3-nitrophenyl)ethyl] 4-[methoxy(methyl)sulfamoyl]benzoate
PubChem CID8958360
Molecular FormulaC17H18N2O7S
Molecular Weight394.41 g/mol
Exact Mass394.08
IUPAC Name[(1R)-1-(3-nitrophenyl)ethyl] 4-[methoxy(methyl)sulfamoyl]benzoate
SMILESCON(C)S(=O)(=O)c1ccc(C(=O)O[C@H](C)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C17H18N2O7S/c1-12(14-5-4-6-15(11-14)19(21)22)26-17(20)13-7-9-16(10-8-13)27(23,24)18(2)25-3/h4-12H,1-3H3/t12-/m1/s1
InChIKeyYPHGJBXPXQACHG-GFCCVEGCSA-N
XLogP2.69
TPSA116.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.41
LogP ≤ 52.69
H-Bond Donors ≤ 50
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

1-(3-nitrophenyl)ethyl 4-methylsulfanylbenzoate
CID 18092152
1-(3-nitrophenyl)ethyl 3-hydroxy-4-methylbenzoate
CID 18123561
[(1R)-1-(3-nitrophenyl)ethyl] 3-(methoxymethyl)benzoate
CID 8998595
N-methoxy-N-methyl-3-[[(3-nitrobenzoyl)amino]carbamoyl]benzenesulfonamide
CID 35125317
[(1R)-1-(4-fluorophenyl)ethyl] 3-nitrobenzoate
CID 7866027
1-(3-nitrophenyl)ethyl 2-benzoylbenzoate
CID 18090731
methyl 4-[methoxy(methyl)sulfamoyl]benzoate
CID 35459995
[(1R)-1-(3-nitrophenyl)ethyl] 2,5-dimethylthiophene-3-carboxylate
CID 9382966
[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 4-[methoxy(methyl)sulfamoyl]benzoate
CID 8944089
[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 4-[methoxy(methyl)sulfamoyl]benzoate
CID 8944092
[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-[methoxy(methyl)sulfamoyl]benzoate
CID 8943815
[(2S)-1-(3-nitroanilino)-1-oxopropan-2-yl] 4-[methyl(phenyl)sulfamoyl]benzoate
CID 2598432

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(3-nitrophenyl)ethyl] 4-[methoxy(methyl)sulfamoyl]benzoate?
The IUPAC name of [(1R)-1-(3-nitrophenyl)ethyl] 4-[methoxy(methyl)sulfamoyl]benzoate (CID 8958360) is [(1R)-1-(3-nitrophenyl)ethyl] 4-[methoxy(methyl)sulfamoyl]benzoate.
What is the SMILES notation for [(1R)-1-(3-nitrophenyl)ethyl] 4-[methoxy(methyl)sulfamoyl]benzoate?
The canonical SMILES for [(1R)-1-(3-nitrophenyl)ethyl] 4-[methoxy(methyl)sulfamoyl]benzoate is CON(C)S(=O)(=O)c1ccc(C(=O)O[C@H](C)c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of [(1R)-1-(3-nitrophenyl)ethyl] 4-[methoxy(methyl)sulfamoyl]benzoate?
The InChIKey is YPHGJBXPXQACHG-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H18N2O7S/c1-12(14-5-4-6-15(11-14)19(21)22)26-17(20)13-7-9-16(10-8-13)27(23,24)18(2)25-3/h4-12H,1-3H3/t12-/m1/s1.
What are the key properties of [(1R)-1-(3-nitrophenyl)ethyl] 4-[methoxy(methyl)sulfamoyl]benzoate?
[(1R)-1-(3-nitrophenyl)ethyl] 4-[methoxy(methyl)sulfamoyl]benzoate has a molecular weight of 394.41 g/mol, XLogP of 2.69, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(3-nitrophenyl)ethyl] 4-[methoxy(methyl)sulfamoyl]benzoate is sourced from PubChem (CID 8958360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).