propyl 4-[(4-methoxy-3-nitrophenyl)sulfonylamino]benzoate

C17H18N2O7S — CID 7999726

IUPACpropyl 4-[(4-methoxy-3-nitrophenyl)sulfonylamino]benzoate
SMILESCCCOC(=O)c1ccc(NS(=O)(=O)c2ccc(OC)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C17H18N2O7S/c1-3-10-26-17(20)12-4-6-13(7-5-12)18-27(23,24)14-8-9-16(25-2)15(11-14)19(21)22/h4-9,11,18H,3,10H2,1-2H3
InChIKeyWXPRYIALGHFBSR-UHFFFAOYSA-N
MW394.41 g/mol
LogP2.97
Rot. Bonds8

About propyl 4-[(4-methoxy-3-nitrophenyl)sulfonylamino]benzoate

propyl 4-[(4-methoxy-3-nitrophenyl)sulfonylamino]benzoate (PubChem CID 7999726) has the molecular formula C17H18N2O7S and a molecular weight of 394.41 g/mol. Its IUPAC name is propyl 4-[(4-methoxy-3-nitrophenyl)sulfonylamino]benzoate.

Molecular Properties

Compound Namepropyl 4-[(4-methoxy-3-nitrophenyl)sulfonylamino]benzoate
PubChem CID7999726
Molecular FormulaC17H18N2O7S
Molecular Weight394.41 g/mol
Exact Mass394.08
IUPAC Namepropyl 4-[(4-methoxy-3-nitrophenyl)sulfonylamino]benzoate
SMILESCCCOC(=O)c1ccc(NS(=O)(=O)c2ccc(OC)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C17H18N2O7S/c1-3-10-26-17(20)12-4-6-13(7-5-12)18-27(23,24)14-8-9-16(25-2)15(11-14)19(21)22/h4-9,11,18H,3,10H2,1-2H3
InChIKeyWXPRYIALGHFBSR-UHFFFAOYSA-N
XLogP2.97
TPSA124.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.41
LogP ≤ 52.97
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

N-[4-(diethylsulfamoyl)phenyl]-4-methoxy-3-nitrobenzenesulfonamide
CID 5031227
butyl 4-[(2-methoxy-5-nitrophenyl)sulfonylamino]benzoate
CID 8822475
propyl 4-[(3,4-difluorophenyl)sulfonylamino]benzoate
CID 22774734
butyl 4-[(4-methoxy-2-nitrophenyl)sulfonylamino]benzoate
CID 24621712
butyl 4-[(4-nitrophenyl)sulfonylamino]benzoate
CID 3688898
butyl 4-[2-nitro-4-(propan-2-ylsulfamoyl)phenoxy]benzoate
CID 18230381
N-(4-chloro-3-nitrophenyl)-4-methoxy-3-nitrobenzenesulfonamide
CID 18278938
N-[(2S)-2-hydroxypropyl]-4-methoxy-3-nitrobenzenesulfonamide
CID 83030727
N,4-dimethoxy-3-nitrobenzenesulfonamide
CID 60700810
[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 4-[(4-methylphenyl)sulfamoyl]benzoate
CID 2090482
propyl 4-(1H-pyrrol-3-ylsulfonylamino)benzoate
CID 43624126
propyl 4-[(2-methoxy-5-sulfamoylbenzoyl)amino]benzoate
CID 26864927

Frequently Asked Questions

What is the IUPAC name of propyl 4-[(4-methoxy-3-nitrophenyl)sulfonylamino]benzoate?
The IUPAC name of propyl 4-[(4-methoxy-3-nitrophenyl)sulfonylamino]benzoate (CID 7999726) is propyl 4-[(4-methoxy-3-nitrophenyl)sulfonylamino]benzoate.
What is the SMILES notation for propyl 4-[(4-methoxy-3-nitrophenyl)sulfonylamino]benzoate?
The canonical SMILES for propyl 4-[(4-methoxy-3-nitrophenyl)sulfonylamino]benzoate is CCCOC(=O)c1ccc(NS(=O)(=O)c2ccc(OC)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of propyl 4-[(4-methoxy-3-nitrophenyl)sulfonylamino]benzoate?
The InChIKey is WXPRYIALGHFBSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O7S/c1-3-10-26-17(20)12-4-6-13(7-5-12)18-27(23,24)14-8-9-16(25-2)15(11-14)19(21)22/h4-9,11,18H,3,10H2,1-2H3.
What are the key properties of propyl 4-[(4-methoxy-3-nitrophenyl)sulfonylamino]benzoate?
propyl 4-[(4-methoxy-3-nitrophenyl)sulfonylamino]benzoate has a molecular weight of 394.41 g/mol, XLogP of 2.97, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-[(4-methoxy-3-nitrophenyl)sulfonylamino]benzoate is sourced from PubChem (CID 7999726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).