[4-[(4-methoxyphenyl)sulfonyl-methylamino]phenyl] 3-nitrobenzoate

C21H18N2O7S — CID 71904213

IUPAC[4-[(4-methoxyphenyl)sulfonyl-methylamino]phenyl] 3-nitrobenzoate
SMILESCOc1ccc(S(=O)(=O)N(C)c2ccc(OC(=O)c3cccc([N+](=O)[O-])c3)cc2)cc1
InChIInChI=1S/C21H18N2O7S/c1-22(31(27,28)20-12-10-18(29-2)11-13-20)16-6-8-19(9-7-16)30-21(24)15-4-3-5-17(14-15)23(25)26/h3-14H,1-2H3
InChIKeyIMCHNDUEWRILKC-UHFFFAOYSA-N
MW442.45 g/mol
LogP3.65
Rot. Bonds7

About [4-[(4-methoxyphenyl)sulfonyl-methylamino]phenyl] 3-nitrobenzoate

[4-[(4-methoxyphenyl)sulfonyl-methylamino]phenyl] 3-nitrobenzoate (PubChem CID 71904213) has the molecular formula C21H18N2O7S and a molecular weight of 442.45 g/mol. Its IUPAC name is [4-[(4-methoxyphenyl)sulfonyl-methylamino]phenyl] 3-nitrobenzoate.

Molecular Properties

Compound Name[4-[(4-methoxyphenyl)sulfonyl-methylamino]phenyl] 3-nitrobenzoate
PubChem CID71904213
Molecular FormulaC21H18N2O7S
Molecular Weight442.45 g/mol
Exact Mass442.08
IUPAC Name[4-[(4-methoxyphenyl)sulfonyl-methylamino]phenyl] 3-nitrobenzoate
SMILESCOc1ccc(S(=O)(=O)N(C)c2ccc(OC(=O)c3cccc([N+](=O)[O-])c3)cc2)cc1
InChIInChI=1S/C21H18N2O7S/c1-22(31(27,28)20-12-10-18(29-2)11-13-20)16-6-8-19(9-7-16)30-21(24)15-4-3-5-17(14-15)23(25)26/h3-14H,1-2H3
InChIKeyIMCHNDUEWRILKC-UHFFFAOYSA-N
XLogP3.65
TPSA116.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.45
LogP ≤ 53.65
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

4-[(4-methoxyphenyl)sulfonyl-methylamino]-N-(3-nitrophenyl)benzamide
CID 1255625
[4-[(4-methoxyphenyl)sulfonyl-methylamino]phenyl] 3,4-dimethoxybenzoate
CID 71904208
[4-[methyl(phenyl)sulfamoyl]phenyl] 4-nitrobenzoate
CID 139645113
(3-methylphenyl) 3-[(4-methoxyphenyl)-methylsulfamoyl]benzoate
CID 7901124
methyl 3-[(4-methoxyphenyl)-methylsulfamoyl]benzoate
CID 8871525
propan-2-yl 3-[(4-methoxyphenyl)-methylsulfamoyl]benzoate
CID 18098378
[4-[(3-nitrobenzoyl)-(2,4,5-trimethylphenyl)sulfonylamino]phenyl] 3-nitrobenzoate
CID 23853971
[4-[(4-methoxyphenyl)sulfonyl-methylamino]phenyl] 4-cyanobenzoate
CID 4813547
(4-chlorophenyl) 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate
CID 2667235
N-(3,4-dimethoxyphenyl)-N-methyl-3-nitrobenzenesulfonamide
CID 94919629
naphthalen-2-yl 3-nitrobenzoate
CID 591453
3-[(4-methoxyphenyl)-methylsulfamoyl]-N-methylbenzamide
CID 51156149

Frequently Asked Questions

What is the IUPAC name of [4-[(4-methoxyphenyl)sulfonyl-methylamino]phenyl] 3-nitrobenzoate?
The IUPAC name of [4-[(4-methoxyphenyl)sulfonyl-methylamino]phenyl] 3-nitrobenzoate (CID 71904213) is [4-[(4-methoxyphenyl)sulfonyl-methylamino]phenyl] 3-nitrobenzoate.
What is the SMILES notation for [4-[(4-methoxyphenyl)sulfonyl-methylamino]phenyl] 3-nitrobenzoate?
The canonical SMILES for [4-[(4-methoxyphenyl)sulfonyl-methylamino]phenyl] 3-nitrobenzoate is COc1ccc(S(=O)(=O)N(C)c2ccc(OC(=O)c3cccc([N+](=O)[O-])c3)cc2)cc1.
What is the InChIKey of [4-[(4-methoxyphenyl)sulfonyl-methylamino]phenyl] 3-nitrobenzoate?
The InChIKey is IMCHNDUEWRILKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O7S/c1-22(31(27,28)20-12-10-18(29-2)11-13-20)16-6-8-19(9-7-16)30-21(24)15-4-3-5-17(14-15)23(25)26/h3-14H,1-2H3.
What are the key properties of [4-[(4-methoxyphenyl)sulfonyl-methylamino]phenyl] 3-nitrobenzoate?
[4-[(4-methoxyphenyl)sulfonyl-methylamino]phenyl] 3-nitrobenzoate has a molecular weight of 442.45 g/mol, XLogP of 3.65, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-methoxyphenyl)sulfonyl-methylamino]phenyl] 3-nitrobenzoate is sourced from PubChem (CID 71904213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).