1-[4-(diethylsulfamoyl)-2-nitrophenyl]piperidine-4-carboxylic acid

C16H23N3O6S — CID 4868357

IUPAC1-[4-(diethylsulfamoyl)-2-nitrophenyl]piperidine-4-carboxylic acid
SMILESCCN(CC)S(=O)(=O)c1ccc(N2CCC(C(=O)O)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H23N3O6S/c1-3-18(4-2)26(24,25)13-5-6-14(15(11-13)19(22)23)17-9-7-12(8-10-17)16(20)21/h5-6,11-12H,3-4,7-10H2,1-2H3,(H,20,21)
InChIKeyZGUXCJWOOOTRNN-UHFFFAOYSA-N
MW385.44 g/mol
LogP1.93
Rot. Bonds7

About 1-[4-(diethylsulfamoyl)-2-nitrophenyl]piperidine-4-carboxylic acid

1-[4-(diethylsulfamoyl)-2-nitrophenyl]piperidine-4-carboxylic acid (PubChem CID 4868357) has the molecular formula C16H23N3O6S and a molecular weight of 385.44 g/mol. Its IUPAC name is 1-[4-(diethylsulfamoyl)-2-nitrophenyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[4-(diethylsulfamoyl)-2-nitrophenyl]piperidine-4-carboxylic acid
PubChem CID4868357
Molecular FormulaC16H23N3O6S
Molecular Weight385.44 g/mol
Exact Mass385.13
IUPAC Name1-[4-(diethylsulfamoyl)-2-nitrophenyl]piperidine-4-carboxylic acid
SMILESCCN(CC)S(=O)(=O)c1ccc(N2CCC(C(=O)O)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H23N3O6S/c1-3-18(4-2)26(24,25)13-5-6-14(15(11-13)19(22)23)17-9-7-12(8-10-17)16(20)21/h5-6,11-12H,3-4,7-10H2,1-2H3,(H,20,21)
InChIKeyZGUXCJWOOOTRNN-UHFFFAOYSA-N
XLogP1.93
TPSA121.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.44
LogP ≤ 51.93
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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Frequently Asked Questions

What is the IUPAC name of 1-[4-(diethylsulfamoyl)-2-nitrophenyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[4-(diethylsulfamoyl)-2-nitrophenyl]piperidine-4-carboxylic acid (CID 4868357) is 1-[4-(diethylsulfamoyl)-2-nitrophenyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[4-(diethylsulfamoyl)-2-nitrophenyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[4-(diethylsulfamoyl)-2-nitrophenyl]piperidine-4-carboxylic acid is CCN(CC)S(=O)(=O)c1ccc(N2CCC(C(=O)O)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of 1-[4-(diethylsulfamoyl)-2-nitrophenyl]piperidine-4-carboxylic acid?
The InChIKey is ZGUXCJWOOOTRNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O6S/c1-3-18(4-2)26(24,25)13-5-6-14(15(11-13)19(22)23)17-9-7-12(8-10-17)16(20)21/h5-6,11-12H,3-4,7-10H2,1-2H3,(H,20,21).
What are the key properties of 1-[4-(diethylsulfamoyl)-2-nitrophenyl]piperidine-4-carboxylic acid?
1-[4-(diethylsulfamoyl)-2-nitrophenyl]piperidine-4-carboxylic acid has a molecular weight of 385.44 g/mol, XLogP of 1.93, 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]piperidine-4-carboxylic acid is sourced from PubChem (CID 4868357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).