1-[4-(diethylsulfamoyl)-2-nitrophenyl]-5-methylpiperidine-3-carboxylic acid

C17H25N3O6S — CID 122107049

IUPAC1-[4-(diethylsulfamoyl)-2-nitrophenyl]-5-methylpiperidine-3-carboxylic acid
SMILESCCN(CC)S(=O)(=O)c1ccc(N2CC(C)CC(C(=O)O)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H25N3O6S/c1-4-19(5-2)27(25,26)14-6-7-15(16(9-14)20(23)24)18-10-12(3)8-13(11-18)17(21)22/h6-7,9,12-13H,4-5,8,10-11H2,1-3H3,(H,21,22)
InChIKeyDCQOTCNUSORVCY-UHFFFAOYSA-N
MW399.47 g/mol
LogP2.17
Rot. Bonds7

About 1-[4-(diethylsulfamoyl)-2-nitrophenyl]-5-methylpiperidine-3-carboxylic acid

1-[4-(diethylsulfamoyl)-2-nitrophenyl]-5-methylpiperidine-3-carboxylic acid (PubChem CID 122107049) has the molecular formula C17H25N3O6S and a molecular weight of 399.47 g/mol. Its IUPAC name is 1-[4-(diethylsulfamoyl)-2-nitrophenyl]-5-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[4-(diethylsulfamoyl)-2-nitrophenyl]-5-methylpiperidine-3-carboxylic acid
PubChem CID122107049
Molecular FormulaC17H25N3O6S
Molecular Weight399.47 g/mol
Exact Mass399.15
IUPAC Name1-[4-(diethylsulfamoyl)-2-nitrophenyl]-5-methylpiperidine-3-carboxylic acid
SMILESCCN(CC)S(=O)(=O)c1ccc(N2CC(C)CC(C(=O)O)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H25N3O6S/c1-4-19(5-2)27(25,26)14-6-7-15(16(9-14)20(23)24)18-10-12(3)8-13(11-18)17(21)22/h6-7,9,12-13H,4-5,8,10-11H2,1-3H3,(H,21,22)
InChIKeyDCQOTCNUSORVCY-UHFFFAOYSA-N
XLogP2.17
TPSA121.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 52.17
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

N,N-diethyl-4-[(3R)-3-(hydroxymethyl)piperidin-1-yl]-3-nitrobenzenesulfonamide
CID 9311198
N,N-diethyl-4-(4-methylsulfonylpiperazin-1-yl)-3-nitrobenzenesulfonamide
CID 24525906
4-[4-(benzenesulfonyl)piperazin-1-yl]-N,N-diethyl-3-nitrobenzenesulfonamide
CID 26943074
ethyl 4-[4-(diethylsulfamoyl)-2-nitrophenyl]piperazine-1-carboxylate
CID 46797953
N,N-diethyl-4-(4-ethylpiperazin-4-ium-1-yl)-3-nitrobenzenesulfonamide
CID 7761235
1-[4-[(2-methoxy-2-oxoethyl)carbamoyl]-2-nitrophenyl]-5-methylpiperidine-3-carboxylic acid
CID 122106972
1-[5-(diethylsulfamoyl)-2-methylbenzoyl]-5-methylpiperidine-3-carboxylic acid
CID 122119239
N,N-diethyl-4-(3-hydroxy-3-methylpyrrolidin-1-yl)-3-nitrobenzenesulfonamide
CID 133344504
2-[4-[4-(diethylsulfamoyl)-2-nitrophenyl]piperazin-1-yl]-N-methylacetamide
CID 55354108
(3S,5S)-1-(2,4-dinitrophenyl)-3,5-dimethylpiperidine
CID 7275416
4-[3-(cyanomethyl)-3-hydroxyazetidin-1-yl]-N,N-diethyl-3-nitrobenzenesulfonamide
CID 86802539
N,N-diethyl-4-[4-(4-methylsulfanylbenzoyl)piperazin-1-yl]-3-nitrobenzenesulfonamide
CID 24545988

Frequently Asked Questions

What is the IUPAC name of 1-[4-(diethylsulfamoyl)-2-nitrophenyl]-5-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-[4-(diethylsulfamoyl)-2-nitrophenyl]-5-methylpiperidine-3-carboxylic acid (CID 122107049) is 1-[4-(diethylsulfamoyl)-2-nitrophenyl]-5-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[4-(diethylsulfamoyl)-2-nitrophenyl]-5-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-[4-(diethylsulfamoyl)-2-nitrophenyl]-5-methylpiperidine-3-carboxylic acid is CCN(CC)S(=O)(=O)c1ccc(N2CC(C)CC(C(=O)O)C2)c([N+](=O)[O-])c1.
What is the InChIKey of 1-[4-(diethylsulfamoyl)-2-nitrophenyl]-5-methylpiperidine-3-carboxylic acid?
The InChIKey is DCQOTCNUSORVCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O6S/c1-4-19(5-2)27(25,26)14-6-7-15(16(9-14)20(23)24)18-10-12(3)8-13(11-18)17(21)22/h6-7,9,12-13H,4-5,8,10-11H2,1-3H3,(H,21,22).
What are the key properties of 1-[4-(diethylsulfamoyl)-2-nitrophenyl]-5-methylpiperidine-3-carboxylic acid?
1-[4-(diethylsulfamoyl)-2-nitrophenyl]-5-methylpiperidine-3-carboxylic acid has a molecular weight of 399.47 g/mol, XLogP of 2.17, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(diethylsulfamoyl)-2-nitrophenyl]-5-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122107049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).