4-(1-butylpiperidin-4-yl)oxy-2-(C-naphthalen-1-ylsulfonylcarbonimidoyl)aniline

C26H31N3O3S — CID 89374669

IUPAC4-(1-butylpiperidin-4-yl)oxy-2-(C-naphthalen-1-ylsulfonylcarbonimidoyl)aniline
SMILES[H]/N=C(\c1cc(OC2CCN(CCCC)CC2)ccc1N)S(=O)(=O)c1cccc2ccccc12
InChIInChI=1S/C26H31N3O3S/c1-2-3-15-29-16-13-20(14-17-29)32-21-11-12-24(27)23(18-21)26(28)33(30,31)25-10-6-8-19-7-4-5-9-22(19)25/h4-12,18,20,28H,2-3,13-17,27H2,1H3/b28-26+
InChIKeyUNDQMUPFMYGTFI-BYCLXTJYSA-N
MW465.62 g/mol
LogP4.86
Rot. Bonds7

About 4-(1-butylpiperidin-4-yl)oxy-2-(C-naphthalen-1-ylsulfonylcarbonimidoyl)aniline

4-(1-butylpiperidin-4-yl)oxy-2-(C-naphthalen-1-ylsulfonylcarbonimidoyl)aniline (PubChem CID 89374669) has the molecular formula C26H31N3O3S and a molecular weight of 465.62 g/mol. Its IUPAC name is 4-(1-butylpiperidin-4-yl)oxy-2-(C-naphthalen-1-ylsulfonylcarbonimidoyl)aniline.

Molecular Properties

Compound Name4-(1-butylpiperidin-4-yl)oxy-2-(C-naphthalen-1-ylsulfonylcarbonimidoyl)aniline
PubChem CID89374669
Molecular FormulaC26H31N3O3S
Molecular Weight465.62 g/mol
Exact Mass465.21
IUPAC Name4-(1-butylpiperidin-4-yl)oxy-2-(C-naphthalen-1-ylsulfonylcarbonimidoyl)aniline
SMILES[H]/N=C(\c1cc(OC2CCN(CCCC)CC2)ccc1N)S(=O)(=O)c1cccc2ccccc12
InChIInChI=1S/C26H31N3O3S/c1-2-3-15-29-16-13-20(14-17-29)32-21-11-12-24(27)23(18-21)26(28)33(30,31)25-10-6-8-19-7-4-5-9-22(19)25/h4-12,18,20,28H,2-3,13-17,27H2,1H3/b28-26+
InChIKeyUNDQMUPFMYGTFI-BYCLXTJYSA-N
XLogP4.86
TPSA96.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.62
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(1-butylpiperidin-4-yl)oxy-2-(C-naphthalen-1-ylsulfonylcarbonimidoyl)aniline?
The IUPAC name of 4-(1-butylpiperidin-4-yl)oxy-2-(C-naphthalen-1-ylsulfonylcarbonimidoyl)aniline (CID 89374669) is 4-(1-butylpiperidin-4-yl)oxy-2-(C-naphthalen-1-ylsulfonylcarbonimidoyl)aniline.
What is the SMILES notation for 4-(1-butylpiperidin-4-yl)oxy-2-(C-naphthalen-1-ylsulfonylcarbonimidoyl)aniline?
The canonical SMILES for 4-(1-butylpiperidin-4-yl)oxy-2-(C-naphthalen-1-ylsulfonylcarbonimidoyl)aniline is [H]/N=C(\c1cc(OC2CCN(CCCC)CC2)ccc1N)S(=O)(=O)c1cccc2ccccc12.
What is the InChIKey of 4-(1-butylpiperidin-4-yl)oxy-2-(C-naphthalen-1-ylsulfonylcarbonimidoyl)aniline?
The InChIKey is UNDQMUPFMYGTFI-BYCLXTJYSA-N. The full InChI is InChI=1S/C26H31N3O3S/c1-2-3-15-29-16-13-20(14-17-29)32-21-11-12-24(27)23(18-21)26(28)33(30,31)25-10-6-8-19-7-4-5-9-22(19)25/h4-12,18,20,28H,2-3,13-17,27H2,1H3/b28-26+.
What are the key properties of 4-(1-butylpiperidin-4-yl)oxy-2-(C-naphthalen-1-ylsulfonylcarbonimidoyl)aniline?
4-(1-butylpiperidin-4-yl)oxy-2-(C-naphthalen-1-ylsulfonylcarbonimidoyl)aniline has a molecular weight of 465.62 g/mol, XLogP of 4.86, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-butylpiperidin-4-yl)oxy-2-(C-naphthalen-1-ylsulfonylcarbonimidoyl)aniline is sourced from PubChem (CID 89374669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).