N-[3-(tert-butylsulfamoyl)phenyl]-2-methoxy-5-nitrobenzamide

C18H21N3O6S — CID 9371958

IUPACN-[3-(tert-butylsulfamoyl)phenyl]-2-methoxy-5-nitrobenzamide
SMILESCOc1ccc([N+](=O)[O-])cc1C(=O)Nc1cccc(S(=O)(=O)NC(C)(C)C)c1
InChIInChI=1S/C18H21N3O6S/c1-18(2,3)20-28(25,26)14-7-5-6-12(10-14)19-17(22)15-11-13(21(23)24)8-9-16(15)27-4/h5-11,20H,1-4H3,(H,19,22)
InChIKeyZPURCMAXGBNZLJ-UHFFFAOYSA-N
MW407.45 g/mol
LogP2.93
Rot. Bonds6

About N-[3-(tert-butylsulfamoyl)phenyl]-2-methoxy-5-nitrobenzamide

N-[3-(tert-butylsulfamoyl)phenyl]-2-methoxy-5-nitrobenzamide (PubChem CID 9371958) has the molecular formula C18H21N3O6S and a molecular weight of 407.45 g/mol. Its IUPAC name is N-[3-(tert-butylsulfamoyl)phenyl]-2-methoxy-5-nitrobenzamide.

Molecular Properties

Compound NameN-[3-(tert-butylsulfamoyl)phenyl]-2-methoxy-5-nitrobenzamide
PubChem CID9371958
Molecular FormulaC18H21N3O6S
Molecular Weight407.45 g/mol
Exact Mass407.12
IUPAC NameN-[3-(tert-butylsulfamoyl)phenyl]-2-methoxy-5-nitrobenzamide
SMILESCOc1ccc([N+](=O)[O-])cc1C(=O)Nc1cccc(S(=O)(=O)NC(C)(C)C)c1
InChIInChI=1S/C18H21N3O6S/c1-18(2,3)20-28(25,26)14-7-5-6-12(10-14)19-17(22)15-11-13(21(23)24)8-9-16(15)27-4/h5-11,20H,1-4H3,(H,19,22)
InChIKeyZPURCMAXGBNZLJ-UHFFFAOYSA-N
XLogP2.93
TPSA127.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[3-(tert-butylsulfamoyl)phenyl]-5-nitro-2-piperidin-1-ylbenzamide
CID 43024983
4-(tert-butylsulfamoyl)-N-(3-nitrophenyl)benzamide
CID 34682520
N-[4-(diethylsulfamoyl)phenyl]-2-methoxy-5-nitrobenzamide
CID 9203751
2-methoxy-N-[3-(4-methyl-2,5-dioxoimidazolidin-4-yl)phenyl]-5-nitrobenzamide
CID 55735610
N-(4-chlorophenyl)-2-methoxy-5-nitrobenzamide
CID 9043665
2-methoxy-5-(4-methylpiperazin-1-yl)sulfonyl-N-(3-nitrophenyl)benzamide
CID 99966940
N-[3-(tert-butylsulfamoyl)phenyl]-2-(3,4-dimethoxyphenyl)acetamide
CID 9108242
N-(4-fluoro-3-nitrophenyl)-2-methoxy-5-nitrobenzamide
CID 60606316
N-[4-(tert-butylsulfamoyl)phenyl]-4-methoxy-3-nitrobenzamide
CID 1306926
2-methoxy-N-[4-(methylcarbamoyl)phenyl]-5-nitrobenzamide
CID 9158588
2-chloro-N-[3-(dimethylsulfamoyl)-4-methoxyphenyl]-5-nitrobenzamide
CID 9106447
4-methoxy-3-(methylsulfamoyl)-N-(3-nitrophenyl)benzamide
CID 40742222

Frequently Asked Questions

What is the IUPAC name of N-[3-(tert-butylsulfamoyl)phenyl]-2-methoxy-5-nitrobenzamide?
The IUPAC name of N-[3-(tert-butylsulfamoyl)phenyl]-2-methoxy-5-nitrobenzamide (CID 9371958) is N-[3-(tert-butylsulfamoyl)phenyl]-2-methoxy-5-nitrobenzamide.
What is the SMILES notation for N-[3-(tert-butylsulfamoyl)phenyl]-2-methoxy-5-nitrobenzamide?
The canonical SMILES for N-[3-(tert-butylsulfamoyl)phenyl]-2-methoxy-5-nitrobenzamide is COc1ccc([N+](=O)[O-])cc1C(=O)Nc1cccc(S(=O)(=O)NC(C)(C)C)c1.
What is the InChIKey of N-[3-(tert-butylsulfamoyl)phenyl]-2-methoxy-5-nitrobenzamide?
The InChIKey is ZPURCMAXGBNZLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O6S/c1-18(2,3)20-28(25,26)14-7-5-6-12(10-14)19-17(22)15-11-13(21(23)24)8-9-16(15)27-4/h5-11,20H,1-4H3,(H,19,22).
What are the key properties of N-[3-(tert-butylsulfamoyl)phenyl]-2-methoxy-5-nitrobenzamide?
N-[3-(tert-butylsulfamoyl)phenyl]-2-methoxy-5-nitrobenzamide has a molecular weight of 407.45 g/mol, XLogP of 2.93, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(tert-butylsulfamoyl)phenyl]-2-methoxy-5-nitrobenzamide is sourced from PubChem (CID 9371958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).