3-[[[1-(4-butylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]benzonitrile

C23H27N3O3S — CID 90855815

IUPAC3-[[[1-(4-butylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]benzonitrile
SMILESCCCCc1ccc(S(=O)(=O)N2CC=C(NOCc3cccc(C#N)c3)CC2)cc1
InChIInChI=1S/C23H27N3O3S/c1-2-3-5-19-8-10-23(11-9-19)30(27,28)26-14-12-22(13-15-26)25-29-18-21-7-4-6-20(16-21)17-24/h4,6-12,16,25H,2-3,5,13-15,18H2,1H3
InChIKeyJQMIXMUHZXGMGC-UHFFFAOYSA-N
MW425.55 g/mol
LogP3.90
Rot. Bonds9

About 3-[[[1-(4-butylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]benzonitrile

3-[[[1-(4-butylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]benzonitrile (PubChem CID 90855815) has the molecular formula C23H27N3O3S and a molecular weight of 425.55 g/mol. Its IUPAC name is 3-[[[1-(4-butylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]benzonitrile.

Molecular Properties

Compound Name3-[[[1-(4-butylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]benzonitrile
PubChem CID90855815
Molecular FormulaC23H27N3O3S
Molecular Weight425.55 g/mol
Exact Mass425.18
IUPAC Name3-[[[1-(4-butylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]benzonitrile
SMILESCCCCc1ccc(S(=O)(=O)N2CC=C(NOCc3cccc(C#N)c3)CC2)cc1
InChIInChI=1S/C23H27N3O3S/c1-2-3-5-19-8-10-23(11-9-19)30(27,28)26-14-12-22(13-15-26)25-29-18-21-7-4-6-20(16-21)17-24/h4,6-12,16,25H,2-3,5,13-15,18H2,1H3
InChIKeyJQMIXMUHZXGMGC-UHFFFAOYSA-N
XLogP3.90
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.55
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[[1-(4-butylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]benzonitrile?
The IUPAC name of 3-[[[1-(4-butylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]benzonitrile (CID 90855815) is 3-[[[1-(4-butylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]benzonitrile.
What is the SMILES notation for 3-[[[1-(4-butylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]benzonitrile?
The canonical SMILES for 3-[[[1-(4-butylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]benzonitrile is CCCCc1ccc(S(=O)(=O)N2CC=C(NOCc3cccc(C#N)c3)CC2)cc1.
What is the InChIKey of 3-[[[1-(4-butylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]benzonitrile?
The InChIKey is JQMIXMUHZXGMGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3S/c1-2-3-5-19-8-10-23(11-9-19)30(27,28)26-14-12-22(13-15-26)25-29-18-21-7-4-6-20(16-21)17-24/h4,6-12,16,25H,2-3,5,13-15,18H2,1H3.
What are the key properties of 3-[[[1-(4-butylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]benzonitrile?
3-[[[1-(4-butylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]benzonitrile has a molecular weight of 425.55 g/mol, XLogP of 3.90, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[1-(4-butylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]benzonitrile is sourced from PubChem (CID 90855815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).