4-[[6-[(4-tert-butylphenyl)methylsulfanyl]-3-pyridinyl]sulfonyl]morpholine

C20H26N2O3S2 — CID 7774872

IUPAC4-[[6-[(4-tert-butylphenyl)methylsulfanyl]-3-pyridinyl]sulfonyl]morpholine
SMILESCC(C)(C)c1ccc(CSc2ccc(S(=O)(=O)N3CCOCC3)cn2)cc1
InChIInChI=1S/C20H26N2O3S2/c1-20(2,3)17-6-4-16(5-7-17)15-26-19-9-8-18(14-21-19)27(23,24)22-10-12-25-13-11-22/h4-9,14H,10-13,15H2,1-3H3
InChIKeyDRTGMAWTMKMCDY-UHFFFAOYSA-N
MW406.57 g/mol
LogP3.69
Rot. Bonds5

About 4-[[6-[(4-tert-butylphenyl)methylsulfanyl]-3-pyridinyl]sulfonyl]morpholine

4-[[6-[(4-tert-butylphenyl)methylsulfanyl]-3-pyridinyl]sulfonyl]morpholine (PubChem CID 7774872) has the molecular formula C20H26N2O3S2 and a molecular weight of 406.57 g/mol. Its IUPAC name is 4-[[6-[(4-tert-butylphenyl)methylsulfanyl]-3-pyridinyl]sulfonyl]morpholine.

Molecular Properties

Compound Name4-[[6-[(4-tert-butylphenyl)methylsulfanyl]-3-pyridinyl]sulfonyl]morpholine
PubChem CID7774872
Molecular FormulaC20H26N2O3S2
Molecular Weight406.57 g/mol
Exact Mass406.14
IUPAC Name4-[[6-[(4-tert-butylphenyl)methylsulfanyl]-3-pyridinyl]sulfonyl]morpholine
SMILESCC(C)(C)c1ccc(CSc2ccc(S(=O)(=O)N3CCOCC3)cn2)cc1
InChIInChI=1S/C20H26N2O3S2/c1-20(2,3)17-6-4-16(5-7-17)15-26-19-9-8-18(14-21-19)27(23,24)22-10-12-25-13-11-22/h4-9,14H,10-13,15H2,1-3H3
InChIKeyDRTGMAWTMKMCDY-UHFFFAOYSA-N
XLogP3.69
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.57
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-[(4-tert-butylphenyl)methylsulfanyl]-3-pyridinyl]sulfonyl]morpholine?
The IUPAC name of 4-[[6-[(4-tert-butylphenyl)methylsulfanyl]-3-pyridinyl]sulfonyl]morpholine (CID 7774872) is 4-[[6-[(4-tert-butylphenyl)methylsulfanyl]-3-pyridinyl]sulfonyl]morpholine.
What is the SMILES notation for 4-[[6-[(4-tert-butylphenyl)methylsulfanyl]-3-pyridinyl]sulfonyl]morpholine?
The canonical SMILES for 4-[[6-[(4-tert-butylphenyl)methylsulfanyl]-3-pyridinyl]sulfonyl]morpholine is CC(C)(C)c1ccc(CSc2ccc(S(=O)(=O)N3CCOCC3)cn2)cc1.
What is the InChIKey of 4-[[6-[(4-tert-butylphenyl)methylsulfanyl]-3-pyridinyl]sulfonyl]morpholine?
The InChIKey is DRTGMAWTMKMCDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O3S2/c1-20(2,3)17-6-4-16(5-7-17)15-26-19-9-8-18(14-21-19)27(23,24)22-10-12-25-13-11-22/h4-9,14H,10-13,15H2,1-3H3.
What are the key properties of 4-[[6-[(4-tert-butylphenyl)methylsulfanyl]-3-pyridinyl]sulfonyl]morpholine?
4-[[6-[(4-tert-butylphenyl)methylsulfanyl]-3-pyridinyl]sulfonyl]morpholine has a molecular weight of 406.57 g/mol, XLogP of 3.69, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[(4-tert-butylphenyl)methylsulfanyl]-3-pyridinyl]sulfonyl]morpholine is sourced from PubChem (CID 7774872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).