methyl-[4-[(E)-N-[(4-methylphenyl)sulfonylamino]-C-phenylcarbonimidoyl]piperidin-1-yl]borinic acid

C20H26BN3O3S — CID 164820083

IUPACmethyl-[4-[(E)-N-[(4-methylphenyl)sulfonylamino]-C-phenylcarbonimidoyl]piperidin-1-yl]borinic acid
SMILESCB(O)N1CCC(/C(=N\NS(=O)(=O)c2ccc(C)cc2)c2ccccc2)CC1
InChIInChI=1S/C20H26BN3O3S/c1-16-8-10-19(11-9-16)28(26,27)23-22-20(17-6-4-3-5-7-17)18-12-14-24(15-13-18)21(2)25/h3-11,18,23,25H,12-15H2,1-2H3/b22-20-
InChIKeyLNAHOEXICGWSHP-XDOYNYLZSA-N
MW399.33 g/mol
LogP2.50
Rot. Bonds6

About methyl-[4-[(E)-N-[(4-methylphenyl)sulfonylamino]-C-phenylcarbonimidoyl]piperidin-1-yl]borinic acid

methyl-[4-[(E)-N-[(4-methylphenyl)sulfonylamino]-C-phenylcarbonimidoyl]piperidin-1-yl]borinic acid (PubChem CID 164820083) has the molecular formula C20H26BN3O3S and a molecular weight of 399.33 g/mol. Its IUPAC name is methyl-[4-[(E)-N-[(4-methylphenyl)sulfonylamino]-C-phenylcarbonimidoyl]piperidin-1-yl]borinic acid.

Molecular Properties

Compound Namemethyl-[4-[(E)-N-[(4-methylphenyl)sulfonylamino]-C-phenylcarbonimidoyl]piperidin-1-yl]borinic acid
PubChem CID164820083
Molecular FormulaC20H26BN3O3S
Molecular Weight399.33 g/mol
Exact Mass399.18
IUPAC Namemethyl-[4-[(E)-N-[(4-methylphenyl)sulfonylamino]-C-phenylcarbonimidoyl]piperidin-1-yl]borinic acid
SMILESCB(O)N1CCC(/C(=N\NS(=O)(=O)c2ccc(C)cc2)c2ccccc2)CC1
InChIInChI=1S/C20H26BN3O3S/c1-16-8-10-19(11-9-16)28(26,27)23-22-20(17-6-4-3-5-7-17)18-12-14-24(15-13-18)21(2)25/h3-11,18,23,25H,12-15H2,1-2H3/b22-20-
InChIKeyLNAHOEXICGWSHP-XDOYNYLZSA-N
XLogP2.50
TPSA82.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.33
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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 methyl-[4-[(E)-N-[(4-methylphenyl)sulfonylamino]-C-phenylcarbonimidoyl]piperidin-1-yl]borinic acid?
The IUPAC name of methyl-[4-[(E)-N-[(4-methylphenyl)sulfonylamino]-C-phenylcarbonimidoyl]piperidin-1-yl]borinic acid (CID 164820083) is methyl-[4-[(E)-N-[(4-methylphenyl)sulfonylamino]-C-phenylcarbonimidoyl]piperidin-1-yl]borinic acid.
What is the SMILES notation for methyl-[4-[(E)-N-[(4-methylphenyl)sulfonylamino]-C-phenylcarbonimidoyl]piperidin-1-yl]borinic acid?
The canonical SMILES for methyl-[4-[(E)-N-[(4-methylphenyl)sulfonylamino]-C-phenylcarbonimidoyl]piperidin-1-yl]borinic acid is CB(O)N1CCC(/C(=N\NS(=O)(=O)c2ccc(C)cc2)c2ccccc2)CC1.
What is the InChIKey of methyl-[4-[(E)-N-[(4-methylphenyl)sulfonylamino]-C-phenylcarbonimidoyl]piperidin-1-yl]borinic acid?
The InChIKey is LNAHOEXICGWSHP-XDOYNYLZSA-N. The full InChI is InChI=1S/C20H26BN3O3S/c1-16-8-10-19(11-9-16)28(26,27)23-22-20(17-6-4-3-5-7-17)18-12-14-24(15-13-18)21(2)25/h3-11,18,23,25H,12-15H2,1-2H3/b22-20-.
What are the key properties of methyl-[4-[(E)-N-[(4-methylphenyl)sulfonylamino]-C-phenylcarbonimidoyl]piperidin-1-yl]borinic acid?
methyl-[4-[(E)-N-[(4-methylphenyl)sulfonylamino]-C-phenylcarbonimidoyl]piperidin-1-yl]borinic acid has a molecular weight of 399.33 g/mol, XLogP of 2.50, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[4-[(E)-N-[(4-methylphenyl)sulfonylamino]-C-phenylcarbonimidoyl]piperidin-1-yl]borinic acid is sourced from PubChem (CID 164820083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).