N-(2,5-dimethoxyphenyl)-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide

C21H25N3O7S — CID 26414520

IUPACN-(2,5-dimethoxyphenyl)-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide
SMILESCOc1ccc(OC)c(NC(=O)C2CCN(S(=O)(=O)c3cc([N+](=O)[O-])ccc3C)CC2)c1
InChIInChI=1S/C21H25N3O7S/c1-14-4-5-16(24(26)27)12-20(14)32(28,29)23-10-8-15(9-11-23)21(25)22-18-13-17(30-2)6-7-19(18)31-3/h4-7,12-13,15H,8-11H2,1-3H3,(H,22,25)
InChIKeyMSAPHJFLMDJZKV-UHFFFAOYSA-N
MW463.51 g/mol
LogP2.96
Rot. Bonds7

About N-(2,5-dimethoxyphenyl)-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide

N-(2,5-dimethoxyphenyl)-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide (PubChem CID 26414520) has the molecular formula C21H25N3O7S and a molecular weight of 463.51 g/mol. Its IUPAC name is N-(2,5-dimethoxyphenyl)-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-(2,5-dimethoxyphenyl)-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide
PubChem CID26414520
Molecular FormulaC21H25N3O7S
Molecular Weight463.51 g/mol
Exact Mass463.14
IUPAC NameN-(2,5-dimethoxyphenyl)-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide
SMILESCOc1ccc(OC)c(NC(=O)C2CCN(S(=O)(=O)c3cc([N+](=O)[O-])ccc3C)CC2)c1
InChIInChI=1S/C21H25N3O7S/c1-14-4-5-16(24(26)27)12-20(14)32(28,29)23-10-8-15(9-11-23)21(25)22-18-13-17(30-2)6-7-19(18)31-3/h4-7,12-13,15H,8-11H2,1-3H3,(H,22,25)
InChIKeyMSAPHJFLMDJZKV-UHFFFAOYSA-N
XLogP2.96
TPSA128.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.51
LogP ≤ 52.96
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

1-(2,5-dimethoxyphenyl)sulfonyl-N-(3-nitrophenyl)piperidine-4-carboxamide
CID 2206544
N-[(3-fluoro-4-methoxyphenyl)methyl]-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide
CID 55669672
1-(2-methyl-5-nitrophenyl)sulfonyl-N-propylpiperidine-4-carboxamide
CID 26823166
N-cyclohexyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide
CID 26912952
N-butyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide
CID 26590877
1-(2-methyl-5-nitrophenyl)sulfonyl-N-(2-thiophen-2-ylphenyl)piperidine-4-carboxamide
CID 24568033
N-(2,5-dimethoxyphenyl)-4-methyl-3-pyrrolidin-1-ylsulfonylbenzamide
CID 19059853
N-(5-chloro-2-methoxyphenyl)-1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 1075516
N-[(2S)-1-aminopropan-2-yl]-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide
CID 120507992
N-hexyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide
CID 32645637
N-(3-ethylphenyl)-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide
CID 26795902
N-(2,5-dimethoxyphenyl)-1-methylpiperidine-4-carboxamide
CID 95968075

Frequently Asked Questions

What is the IUPAC name of N-(2,5-dimethoxyphenyl)-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide?
The IUPAC name of N-(2,5-dimethoxyphenyl)-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide (CID 26414520) is N-(2,5-dimethoxyphenyl)-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-(2,5-dimethoxyphenyl)-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-(2,5-dimethoxyphenyl)-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide is COc1ccc(OC)c(NC(=O)C2CCN(S(=O)(=O)c3cc([N+](=O)[O-])ccc3C)CC2)c1.
What is the InChIKey of N-(2,5-dimethoxyphenyl)-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide?
The InChIKey is MSAPHJFLMDJZKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O7S/c1-14-4-5-16(24(26)27)12-20(14)32(28,29)23-10-8-15(9-11-23)21(25)22-18-13-17(30-2)6-7-19(18)31-3/h4-7,12-13,15H,8-11H2,1-3H3,(H,22,25).
What are the key properties of N-(2,5-dimethoxyphenyl)-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide?
N-(2,5-dimethoxyphenyl)-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide has a molecular weight of 463.51 g/mol, XLogP of 2.96, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dimethoxyphenyl)-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 26414520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).