N-[2-(2-methoxyethoxy)-5-piperidin-1-ylsulfonylphenyl]-3,5-dinitrobenzamide

C21H24N4O9S — CID 3411486

IUPACN-[2-(2-methoxyethoxy)-5-piperidin-1-ylsulfonylphenyl]-3,5-dinitrobenzamide
SMILESCOCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C21H24N4O9S/c1-33-9-10-34-20-6-5-18(35(31,32)23-7-3-2-4-8-23)14-19(20)22-21(26)15-11-16(24(27)28)13-17(12-15)25(29)30/h5-6,11-14H,2-4,7-10H2,1H3,(H,22,26)
InChIKeyRDILEFJDELMYSK-UHFFFAOYSA-N
MW508.51 g/mol
LogP2.96
Rot. Bonds10

About N-[2-(2-methoxyethoxy)-5-piperidin-1-ylsulfonylphenyl]-3,5-dinitrobenzamide

N-[2-(2-methoxyethoxy)-5-piperidin-1-ylsulfonylphenyl]-3,5-dinitrobenzamide (PubChem CID 3411486) has the molecular formula C21H24N4O9S and a molecular weight of 508.51 g/mol. Its IUPAC name is N-[2-(2-methoxyethoxy)-5-piperidin-1-ylsulfonylphenyl]-3,5-dinitrobenzamide.

Molecular Properties

Compound NameN-[2-(2-methoxyethoxy)-5-piperidin-1-ylsulfonylphenyl]-3,5-dinitrobenzamide
PubChem CID3411486
Molecular FormulaC21H24N4O9S
Molecular Weight508.51 g/mol
Exact Mass508.13
IUPAC NameN-[2-(2-methoxyethoxy)-5-piperidin-1-ylsulfonylphenyl]-3,5-dinitrobenzamide
SMILESCOCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C21H24N4O9S/c1-33-9-10-34-20-6-5-18(35(31,32)23-7-3-2-4-8-23)14-19(20)22-21(26)15-11-16(24(27)28)13-17(12-15)25(29)30/h5-6,11-14H,2-4,7-10H2,1H3,(H,22,26)
InChIKeyRDILEFJDELMYSK-UHFFFAOYSA-N
XLogP2.96
TPSA171.22 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.51
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

methyl 4-[(2-ethoxy-5-piperidin-1-ylsulfonylphenyl)carbamoyl]benzoate
CID 26265691
2-chloro-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-5-nitrobenzamide
CID 26065828
N-(2-methoxy-4-piperidin-1-ylsulfonylphenyl)-3-nitrobenzamide
CID 1300430
N-(2-ethoxy-5-piperidin-1-ylsulfonylphenyl)-3,5-dimethylbenzamide
CID 7761104
3,4,5-trimethoxy-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 99952849
N-[2-(dimethylamino)-5-piperidin-1-ylsulfonylphenyl]-4-nitrobenzamide
CID 4820711
N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-3,5-dichlorobenzamide
CID 26206912
N-[3-(azepan-1-ylsulfonyl)phenyl]-3,5-dinitrobenzamide
CID 13098766
N-(2-ethoxy-5-piperidin-1-ylsulfonylphenyl)-3-methylbenzamide
CID 7761111
N-[5-(azepan-1-ylsulfonyl)-2-ethoxyphenyl]acetamide
CID 6458874
3-(dimethylsulfamoyl)-N-(2-ethoxy-5-piperidin-1-ylsulfonylphenyl)benzamide
CID 4849961
3-cyano-N-(2-ethoxy-5-piperidin-1-ylsulfonylphenyl)benzamide
CID 7927430

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-methoxyethoxy)-5-piperidin-1-ylsulfonylphenyl]-3,5-dinitrobenzamide?
The IUPAC name of N-[2-(2-methoxyethoxy)-5-piperidin-1-ylsulfonylphenyl]-3,5-dinitrobenzamide (CID 3411486) is N-[2-(2-methoxyethoxy)-5-piperidin-1-ylsulfonylphenyl]-3,5-dinitrobenzamide.
What is the SMILES notation for N-[2-(2-methoxyethoxy)-5-piperidin-1-ylsulfonylphenyl]-3,5-dinitrobenzamide?
The canonical SMILES for N-[2-(2-methoxyethoxy)-5-piperidin-1-ylsulfonylphenyl]-3,5-dinitrobenzamide is COCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.
What is the InChIKey of N-[2-(2-methoxyethoxy)-5-piperidin-1-ylsulfonylphenyl]-3,5-dinitrobenzamide?
The InChIKey is RDILEFJDELMYSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O9S/c1-33-9-10-34-20-6-5-18(35(31,32)23-7-3-2-4-8-23)14-19(20)22-21(26)15-11-16(24(27)28)13-17(12-15)25(29)30/h5-6,11-14H,2-4,7-10H2,1H3,(H,22,26).
What are the key properties of N-[2-(2-methoxyethoxy)-5-piperidin-1-ylsulfonylphenyl]-3,5-dinitrobenzamide?
N-[2-(2-methoxyethoxy)-5-piperidin-1-ylsulfonylphenyl]-3,5-dinitrobenzamide has a molecular weight of 508.51 g/mol, XLogP of 2.96, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-methoxyethoxy)-5-piperidin-1-ylsulfonylphenyl]-3,5-dinitrobenzamide is sourced from PubChem (CID 3411486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).