1-[4-[benzyl(methyl)amino]-3-nitrophenyl]sulfonylpiperidine-4-carboxylic acid

C20H23N3O6S — CID 3791836

IUPAC1-[4-[benzyl(methyl)amino]-3-nitrophenyl]sulfonylpiperidine-4-carboxylic acid
SMILESCN(Cc1ccccc1)c1ccc(S(=O)(=O)N2CCC(C(=O)O)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H23N3O6S/c1-21(14-15-5-3-2-4-6-15)18-8-7-17(13-19(18)23(26)27)30(28,29)22-11-9-16(10-12-22)20(24)25/h2-8,13,16H,9-12,14H2,1H3,(H,24,25)
InChIKeyOSJPIBMCUXAFST-UHFFFAOYSA-N
MW433.49 g/mol
LogP2.72
Rot. Bonds7

About 1-[4-[benzyl(methyl)amino]-3-nitrophenyl]sulfonylpiperidine-4-carboxylic acid

1-[4-[benzyl(methyl)amino]-3-nitrophenyl]sulfonylpiperidine-4-carboxylic acid (PubChem CID 3791836) has the molecular formula C20H23N3O6S and a molecular weight of 433.49 g/mol. Its IUPAC name is 1-[4-[benzyl(methyl)amino]-3-nitrophenyl]sulfonylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[4-[benzyl(methyl)amino]-3-nitrophenyl]sulfonylpiperidine-4-carboxylic acid
PubChem CID3791836
Molecular FormulaC20H23N3O6S
Molecular Weight433.49 g/mol
Exact Mass433.13
IUPAC Name1-[4-[benzyl(methyl)amino]-3-nitrophenyl]sulfonylpiperidine-4-carboxylic acid
SMILESCN(Cc1ccccc1)c1ccc(S(=O)(=O)N2CCC(C(=O)O)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H23N3O6S/c1-21(14-15-5-3-2-4-6-15)18-8-7-17(13-19(18)23(26)27)30(28,29)22-11-9-16(10-12-22)20(24)25/h2-8,13,16H,9-12,14H2,1H3,(H,24,25)
InChIKeyOSJPIBMCUXAFST-UHFFFAOYSA-N
XLogP2.72
TPSA121.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.49
LogP ≤ 52.72
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-[benzyl(methyl)amino]-3-nitrophenyl]sulfonylpiperidine-4-carboxylic acid?
The IUPAC name of 1-[4-[benzyl(methyl)amino]-3-nitrophenyl]sulfonylpiperidine-4-carboxylic acid (CID 3791836) is 1-[4-[benzyl(methyl)amino]-3-nitrophenyl]sulfonylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-[4-[benzyl(methyl)amino]-3-nitrophenyl]sulfonylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-[4-[benzyl(methyl)amino]-3-nitrophenyl]sulfonylpiperidine-4-carboxylic acid is CN(Cc1ccccc1)c1ccc(S(=O)(=O)N2CCC(C(=O)O)CC2)cc1[N+](=O)[O-].
What is the InChIKey of 1-[4-[benzyl(methyl)amino]-3-nitrophenyl]sulfonylpiperidine-4-carboxylic acid?
The InChIKey is OSJPIBMCUXAFST-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O6S/c1-21(14-15-5-3-2-4-6-15)18-8-7-17(13-19(18)23(26)27)30(28,29)22-11-9-16(10-12-22)20(24)25/h2-8,13,16H,9-12,14H2,1H3,(H,24,25).
What are the key properties of 1-[4-[benzyl(methyl)amino]-3-nitrophenyl]sulfonylpiperidine-4-carboxylic acid?
1-[4-[benzyl(methyl)amino]-3-nitrophenyl]sulfonylpiperidine-4-carboxylic acid has a molecular weight of 433.49 g/mol, XLogP of 2.72, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[benzyl(methyl)amino]-3-nitrophenyl]sulfonylpiperidine-4-carboxylic acid is sourced from PubChem (CID 3791836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).