N-(2-methoxy-4-piperidin-1-ylsulfonylphenyl)-3-nitrobenzamide

C19H21N3O6S — CID 1300430

IUPACN-(2-methoxy-4-piperidin-1-ylsulfonylphenyl)-3-nitrobenzamide
SMILESCOc1cc(S(=O)(=O)N2CCCCC2)ccc1NC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H21N3O6S/c1-28-18-13-16(29(26,27)21-10-3-2-4-11-21)8-9-17(18)20-19(23)14-6-5-7-15(12-14)22(24)25/h5-9,12-13H,2-4,10-11H2,1H3,(H,20,23)
InChIKeyBFSRWSBNGWMJFE-UHFFFAOYSA-N
MW419.46 g/mol
LogP3.03
Rot. Bonds6

About N-(2-methoxy-4-piperidin-1-ylsulfonylphenyl)-3-nitrobenzamide

N-(2-methoxy-4-piperidin-1-ylsulfonylphenyl)-3-nitrobenzamide (PubChem CID 1300430) has the molecular formula C19H21N3O6S and a molecular weight of 419.46 g/mol. Its IUPAC name is N-(2-methoxy-4-piperidin-1-ylsulfonylphenyl)-3-nitrobenzamide.

Molecular Properties

Compound NameN-(2-methoxy-4-piperidin-1-ylsulfonylphenyl)-3-nitrobenzamide
PubChem CID1300430
Molecular FormulaC19H21N3O6S
Molecular Weight419.46 g/mol
Exact Mass419.12
IUPAC NameN-(2-methoxy-4-piperidin-1-ylsulfonylphenyl)-3-nitrobenzamide
SMILESCOc1cc(S(=O)(=O)N2CCCCC2)ccc1NC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H21N3O6S/c1-28-18-13-16(29(26,27)21-10-3-2-4-11-21)8-9-17(18)20-19(23)14-6-5-7-15(12-14)22(24)25/h5-9,12-13H,2-4,10-11H2,1H3,(H,20,23)
InChIKeyBFSRWSBNGWMJFE-UHFFFAOYSA-N
XLogP3.03
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 53.03
H-Bond Donors ≤ 51
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

3-nitro-N-(3-piperidin-1-ylsulfonylphenyl)benzamide
CID 7759828
3-nitro-N-(4-piperidin-1-ylsulfonylphenyl)benzamide
CID 1011529
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate
CID 55313696
N-(4-chloro-2,5-dimethoxyphenyl)-3-piperidin-1-ylsulfonylbenzamide
CID 26620585
3-(azepan-1-ylsulfonyl)-N-(2-fluoro-5-nitrophenyl)benzamide
CID 2370710
N-[2-(2-methoxyethoxy)-5-piperidin-1-ylsulfonylphenyl]-3,5-dinitrobenzamide
CID 3411486
1-N,3-N-bis(2-methoxy-4-nitrophenyl)benzene-1,3-dicarboxamide
CID 4588723
2-chloro-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-5-nitrobenzamide
CID 26065828
5-(azepan-1-ylsulfonyl)-2-methoxy-N-(2-methyl-5-nitrophenyl)benzamide
CID 39753370
N-[3-(azepan-1-ylsulfonyl)phenyl]-3,5-dinitrobenzamide
CID 13098766
3-(azepan-1-ylsulfonyl)-N-(2,5-dimethoxyphenyl)benzamide
CID 9098514
N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-3-(methylsulfamoyl)benzamide
CID 26848789

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxy-4-piperidin-1-ylsulfonylphenyl)-3-nitrobenzamide?
The IUPAC name of N-(2-methoxy-4-piperidin-1-ylsulfonylphenyl)-3-nitrobenzamide (CID 1300430) is N-(2-methoxy-4-piperidin-1-ylsulfonylphenyl)-3-nitrobenzamide.
What is the SMILES notation for N-(2-methoxy-4-piperidin-1-ylsulfonylphenyl)-3-nitrobenzamide?
The canonical SMILES for N-(2-methoxy-4-piperidin-1-ylsulfonylphenyl)-3-nitrobenzamide is COc1cc(S(=O)(=O)N2CCCCC2)ccc1NC(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-(2-methoxy-4-piperidin-1-ylsulfonylphenyl)-3-nitrobenzamide?
The InChIKey is BFSRWSBNGWMJFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O6S/c1-28-18-13-16(29(26,27)21-10-3-2-4-11-21)8-9-17(18)20-19(23)14-6-5-7-15(12-14)22(24)25/h5-9,12-13H,2-4,10-11H2,1H3,(H,20,23).
What are the key properties of N-(2-methoxy-4-piperidin-1-ylsulfonylphenyl)-3-nitrobenzamide?
N-(2-methoxy-4-piperidin-1-ylsulfonylphenyl)-3-nitrobenzamide has a molecular weight of 419.46 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxy-4-piperidin-1-ylsulfonylphenyl)-3-nitrobenzamide is sourced from PubChem (CID 1300430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).