butyl 4-[(2-methoxy-5-nitrophenyl)sulfonylamino]benzoate

C18H20N2O7S — CID 8822475

IUPACbutyl 4-[(2-methoxy-5-nitrophenyl)sulfonylamino]benzoate
SMILESCCCCOC(=O)c1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2OC)cc1
InChIInChI=1S/C18H20N2O7S/c1-3-4-11-27-18(21)13-5-7-14(8-6-13)19-28(24,25)17-12-15(20(22)23)9-10-16(17)26-2/h5-10,12,19H,3-4,11H2,1-2H3
InChIKeyVDTRDBFWNRITDS-UHFFFAOYSA-N
MW408.43 g/mol
LogP3.36
Rot. Bonds9

About butyl 4-[(2-methoxy-5-nitrophenyl)sulfonylamino]benzoate

butyl 4-[(2-methoxy-5-nitrophenyl)sulfonylamino]benzoate (PubChem CID 8822475) has the molecular formula C18H20N2O7S and a molecular weight of 408.43 g/mol. Its IUPAC name is butyl 4-[(2-methoxy-5-nitrophenyl)sulfonylamino]benzoate.

Molecular Properties

Compound Namebutyl 4-[(2-methoxy-5-nitrophenyl)sulfonylamino]benzoate
PubChem CID8822475
Molecular FormulaC18H20N2O7S
Molecular Weight408.43 g/mol
Exact Mass408.10
IUPAC Namebutyl 4-[(2-methoxy-5-nitrophenyl)sulfonylamino]benzoate
SMILESCCCCOC(=O)c1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2OC)cc1
InChIInChI=1S/C18H20N2O7S/c1-3-4-11-27-18(21)13-5-7-14(8-6-13)19-28(24,25)17-12-15(20(22)23)9-10-16(17)26-2/h5-10,12,19H,3-4,11H2,1-2H3
InChIKeyVDTRDBFWNRITDS-UHFFFAOYSA-N
XLogP3.36
TPSA124.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.43
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

butyl 4-[(4-nitrophenyl)sulfonylamino]benzoate
CID 3688898
butyl 4-[(4-methoxy-2-nitrophenyl)sulfonylamino]benzoate
CID 24621712
propyl 4-[(4-methoxy-3-nitrophenyl)sulfonylamino]benzoate
CID 7999726
N-(4-tert-butylphenyl)-2-methoxy-5-nitrobenzenesulfonamide
CID 8822435
N-(4-butan-2-ylphenyl)-2-methoxy-5-nitrobenzenesulfonamide
CID 18092817
N-(3,4-diethoxyphenyl)-2-methoxy-5-nitrobenzenesulfonamide
CID 8823324
2-methoxy-N-(4-methylphenyl)-5-(4-nitrobenzoyl)benzenesulfonamide
CID 1238894
butyl 4-[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]oxybenzoate
CID 7984416
butyl 4-[(4-tert-butylphenyl)sulfonylamino]benzoate
CID 22774750
butyl 4-[2-(2-methoxy-4-nitroanilino)-2-oxoethoxy]benzoate
CID 7984528
butyl 4-[[2-(4-nitroanilino)-2-oxoethyl]amino]benzoate
CID 9084232
N-(4-cyclopentyloxyphenyl)-2-methoxy-5-nitrobenzenesulfonamide
CID 35548357

Frequently Asked Questions

What is the IUPAC name of butyl 4-[(2-methoxy-5-nitrophenyl)sulfonylamino]benzoate?
The IUPAC name of butyl 4-[(2-methoxy-5-nitrophenyl)sulfonylamino]benzoate (CID 8822475) is butyl 4-[(2-methoxy-5-nitrophenyl)sulfonylamino]benzoate.
What is the SMILES notation for butyl 4-[(2-methoxy-5-nitrophenyl)sulfonylamino]benzoate?
The canonical SMILES for butyl 4-[(2-methoxy-5-nitrophenyl)sulfonylamino]benzoate is CCCCOC(=O)c1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2OC)cc1.
What is the InChIKey of butyl 4-[(2-methoxy-5-nitrophenyl)sulfonylamino]benzoate?
The InChIKey is VDTRDBFWNRITDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O7S/c1-3-4-11-27-18(21)13-5-7-14(8-6-13)19-28(24,25)17-12-15(20(22)23)9-10-16(17)26-2/h5-10,12,19H,3-4,11H2,1-2H3.
What are the key properties of butyl 4-[(2-methoxy-5-nitrophenyl)sulfonylamino]benzoate?
butyl 4-[(2-methoxy-5-nitrophenyl)sulfonylamino]benzoate has a molecular weight of 408.43 g/mol, XLogP of 3.36, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[(2-methoxy-5-nitrophenyl)sulfonylamino]benzoate is sourced from PubChem (CID 8822475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).