N-(2-methoxy-5-pentan-3-ylsulfonylphenyl)-2-methyl-3,5-dinitrobenzamide

C20H23N3O8S — CID 3294129

IUPACN-(2-methoxy-5-pentan-3-ylsulfonylphenyl)-2-methyl-3,5-dinitrobenzamide
SMILESCCC(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2C)c1
InChIInChI=1S/C20H23N3O8S/c1-5-14(6-2)32(29,30)15-7-8-19(31-4)17(11-15)21-20(24)16-9-13(22(25)26)10-18(12(16)3)23(27)28/h7-11,14H,5-6H2,1-4H3,(H,21,24)
InChIKeyWYRXXLYQIKEDDU-UHFFFAOYSA-N
MW465.48 g/mol
LogP4.03
Rot. Bonds9

About N-(2-methoxy-5-pentan-3-ylsulfonylphenyl)-2-methyl-3,5-dinitrobenzamide

N-(2-methoxy-5-pentan-3-ylsulfonylphenyl)-2-methyl-3,5-dinitrobenzamide (PubChem CID 3294129) has the molecular formula C20H23N3O8S and a molecular weight of 465.48 g/mol. Its IUPAC name is N-(2-methoxy-5-pentan-3-ylsulfonylphenyl)-2-methyl-3,5-dinitrobenzamide.

Molecular Properties

Compound NameN-(2-methoxy-5-pentan-3-ylsulfonylphenyl)-2-methyl-3,5-dinitrobenzamide
PubChem CID3294129
Molecular FormulaC20H23N3O8S
Molecular Weight465.48 g/mol
Exact Mass465.12
IUPAC NameN-(2-methoxy-5-pentan-3-ylsulfonylphenyl)-2-methyl-3,5-dinitrobenzamide
SMILESCCC(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2C)c1
InChIInChI=1S/C20H23N3O8S/c1-5-14(6-2)32(29,30)15-7-8-19(31-4)17(11-15)21-20(24)16-9-13(22(25)26)10-18(12(16)3)23(27)28/h7-11,14H,5-6H2,1-4H3,(H,21,24)
InChIKeyWYRXXLYQIKEDDU-UHFFFAOYSA-N
XLogP4.03
TPSA158.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.48
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

3,4,5-trimethoxy-N-(2-methoxy-5-pentan-3-ylsulfonylphenyl)benzamide
CID 3256259
3,5-dimethoxy-N-(2-methoxy-5-pentan-3-ylsulfonylphenyl)benzamide
CID 5170083
N-[5-(dimethylsulfamoyl)-2-methoxyphenyl]-2-(methylamino)-5-nitrobenzamide
CID 16963244
3-(dimethylamino)-N-(2-methoxy-5-pentan-3-ylsulfonylphenyl)benzamide
CID 5194496
N-[5-(diethylsulfamoyl)-2-ethoxyphenyl]-2-methyl-3-nitrobenzamide
CID 26891825
N-(2-bromophenyl)-2-methyl-3,5-dinitrobenzamide
CID 3296693
N-[5-(diethylsulfamoyl)-2-methoxyphenyl]-4-(methylamino)-3-nitrobenzamide
CID 4802800
N-(3,4-dimethylphenyl)-2-methyl-3,5-dinitrobenzamide
CID 4630159
N-[5-(diethylsulfamoyl)-2-methoxyphenyl]-2,3-dimethylbenzamide
CID 9467095
2-ethylsulfonyl-N-(2-methoxy-5-nitrophenyl)benzamide
CID 7578693
N-(2-methoxy-5-pentan-3-ylsulfonylphenyl)-3-phenylpropanamide
CID 3270673
N-[1-(4-methoxyphenyl)propyl]-2-methyl-3,5-dinitrobenzamide
CID 86978323

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxy-5-pentan-3-ylsulfonylphenyl)-2-methyl-3,5-dinitrobenzamide?
The IUPAC name of N-(2-methoxy-5-pentan-3-ylsulfonylphenyl)-2-methyl-3,5-dinitrobenzamide (CID 3294129) is N-(2-methoxy-5-pentan-3-ylsulfonylphenyl)-2-methyl-3,5-dinitrobenzamide.
What is the SMILES notation for N-(2-methoxy-5-pentan-3-ylsulfonylphenyl)-2-methyl-3,5-dinitrobenzamide?
The canonical SMILES for N-(2-methoxy-5-pentan-3-ylsulfonylphenyl)-2-methyl-3,5-dinitrobenzamide is CCC(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2C)c1.
What is the InChIKey of N-(2-methoxy-5-pentan-3-ylsulfonylphenyl)-2-methyl-3,5-dinitrobenzamide?
The InChIKey is WYRXXLYQIKEDDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O8S/c1-5-14(6-2)32(29,30)15-7-8-19(31-4)17(11-15)21-20(24)16-9-13(22(25)26)10-18(12(16)3)23(27)28/h7-11,14H,5-6H2,1-4H3,(H,21,24).
What are the key properties of N-(2-methoxy-5-pentan-3-ylsulfonylphenyl)-2-methyl-3,5-dinitrobenzamide?
N-(2-methoxy-5-pentan-3-ylsulfonylphenyl)-2-methyl-3,5-dinitrobenzamide has a molecular weight of 465.48 g/mol, XLogP of 4.03, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxy-5-pentan-3-ylsulfonylphenyl)-2-methyl-3,5-dinitrobenzamide is sourced from PubChem (CID 3294129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).