4-(4-tert-butylphenyl)sulfonyl-2-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)morpholine

C20H30N2O3S — CID 44576424

IUPAC4-(4-tert-butylphenyl)sulfonyl-2-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)morpholine
SMILESCN1CCC=C(C2CN(S(=O)(=O)c3ccc(C(C)(C)C)cc3)CCO2)C1
InChIInChI=1S/C20H30N2O3S/c1-20(2,3)17-7-9-18(10-8-17)26(23,24)22-12-13-25-19(15-22)16-6-5-11-21(4)14-16/h6-10,19H,5,11-15H2,1-4H3
InChIKeyUHJVTQSGLLNIIE-UHFFFAOYSA-N
MW378.54 g/mol
LogP2.64
Rot. Bonds3

About 4-(4-tert-butylphenyl)sulfonyl-2-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)morpholine

4-(4-tert-butylphenyl)sulfonyl-2-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)morpholine (PubChem CID 44576424) has the molecular formula C20H30N2O3S and a molecular weight of 378.54 g/mol. Its IUPAC name is 4-(4-tert-butylphenyl)sulfonyl-2-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)morpholine.

Molecular Properties

Compound Name4-(4-tert-butylphenyl)sulfonyl-2-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)morpholine
PubChem CID44576424
Molecular FormulaC20H30N2O3S
Molecular Weight378.54 g/mol
Exact Mass378.20
IUPAC Name4-(4-tert-butylphenyl)sulfonyl-2-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)morpholine
SMILESCN1CCC=C(C2CN(S(=O)(=O)c3ccc(C(C)(C)C)cc3)CCO2)C1
InChIInChI=1S/C20H30N2O3S/c1-20(2,3)17-7-9-18(10-8-17)26(23,24)22-12-13-25-19(15-22)16-6-5-11-21(4)14-16/h6-10,19H,5,11-15H2,1-4H3
InChIKeyUHJVTQSGLLNIIE-UHFFFAOYSA-N
XLogP2.64
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.54
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butylphenyl)sulfonyl-2-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)morpholine?
The IUPAC name of 4-(4-tert-butylphenyl)sulfonyl-2-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)morpholine (CID 44576424) is 4-(4-tert-butylphenyl)sulfonyl-2-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)morpholine.
What is the SMILES notation for 4-(4-tert-butylphenyl)sulfonyl-2-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)morpholine?
The canonical SMILES for 4-(4-tert-butylphenyl)sulfonyl-2-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)morpholine is CN1CCC=C(C2CN(S(=O)(=O)c3ccc(C(C)(C)C)cc3)CCO2)C1.
What is the InChIKey of 4-(4-tert-butylphenyl)sulfonyl-2-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)morpholine?
The InChIKey is UHJVTQSGLLNIIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O3S/c1-20(2,3)17-7-9-18(10-8-17)26(23,24)22-12-13-25-19(15-22)16-6-5-11-21(4)14-16/h6-10,19H,5,11-15H2,1-4H3.
What are the key properties of 4-(4-tert-butylphenyl)sulfonyl-2-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)morpholine?
4-(4-tert-butylphenyl)sulfonyl-2-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)morpholine has a molecular weight of 378.54 g/mol, XLogP of 2.64, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butylphenyl)sulfonyl-2-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)morpholine is sourced from PubChem (CID 44576424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).