4-[4-(3-benzylsulfanylpropoxy)phenyl]sulfonylmorpholine

C20H25NO4S2 — CID 75393020

IUPAC4-[4-(3-benzylsulfanylpropoxy)phenyl]sulfonylmorpholine
SMILESO=S(=O)(c1ccc(OCCCSCc2ccccc2)cc1)N1CCOCC1
InChIInChI=1S/C20H25NO4S2/c22-27(23,21-11-14-24-15-12-21)20-9-7-19(8-10-20)25-13-4-16-26-17-18-5-2-1-3-6-18/h1-3,5-10H,4,11-17H2
InChIKeyZXCBEMWSUGFBIM-UHFFFAOYSA-N
MW407.56 g/mol
LogP3.41
Rot. Bonds9

About 4-[4-(3-benzylsulfanylpropoxy)phenyl]sulfonylmorpholine

4-[4-(3-benzylsulfanylpropoxy)phenyl]sulfonylmorpholine (PubChem CID 75393020) has the molecular formula C20H25NO4S2 and a molecular weight of 407.56 g/mol. Its IUPAC name is 4-[4-(3-benzylsulfanylpropoxy)phenyl]sulfonylmorpholine.

Molecular Properties

Compound Name4-[4-(3-benzylsulfanylpropoxy)phenyl]sulfonylmorpholine
PubChem CID75393020
Molecular FormulaC20H25NO4S2
Molecular Weight407.56 g/mol
Exact Mass407.12
IUPAC Name4-[4-(3-benzylsulfanylpropoxy)phenyl]sulfonylmorpholine
SMILESO=S(=O)(c1ccc(OCCCSCc2ccccc2)cc1)N1CCOCC1
InChIInChI=1S/C20H25NO4S2/c22-27(23,21-11-14-24-15-12-21)20-9-7-19(8-10-20)25-13-4-16-26-17-18-5-2-1-3-6-18/h1-3,5-10H,4,11-17H2
InChIKeyZXCBEMWSUGFBIM-UHFFFAOYSA-N
XLogP3.41
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.56
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(4-morpholin-4-ylsulfonylphenoxy)propanoic acid
CID 43314386
4-[4-[2-(4-chlorophenoxy)ethoxy]phenyl]sulfonylmorpholine
CID 34198649
4-[4-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethoxy]phenyl]sulfonylmorpholine
CID 55471571
4-[4-[(3-methylphenyl)methoxy]phenyl]sulfonylmorpholine
CID 9332672
2-(4-morpholin-4-ylsulfonylphenoxy)-N-phenylacetamide
CID 2230342
(2S)-1-(4-benzylpiperazin-1-yl)-3-(4-morpholin-4-ylsulfonylphenoxy)propan-2-ol
CID 30729738
4-[4-[(4-methylphenyl)methoxy]phenyl]sulfonylmorpholine
CID 9331341
4-[4-[(4-iodophenoxy)methyl]phenyl]sulfonylmorpholine
CID 1300600
4-[4-(naphthalen-1-ylmethoxy)phenyl]sulfonylmorpholine
CID 7612861
N-ethyl-N-[2-(4-morpholin-4-ylsulfonylphenoxy)ethyl]butan-1-amine
CID 55569720
N-[2-(4-morpholin-4-ylsulfonylphenoxy)ethyl]-2-phenoxypropanamide
CID 133234857
4-(benzenesulfonyl)morpholine;ethane
CID 143200179

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-benzylsulfanylpropoxy)phenyl]sulfonylmorpholine?
The IUPAC name of 4-[4-(3-benzylsulfanylpropoxy)phenyl]sulfonylmorpholine (CID 75393020) is 4-[4-(3-benzylsulfanylpropoxy)phenyl]sulfonylmorpholine.
What is the SMILES notation for 4-[4-(3-benzylsulfanylpropoxy)phenyl]sulfonylmorpholine?
The canonical SMILES for 4-[4-(3-benzylsulfanylpropoxy)phenyl]sulfonylmorpholine is O=S(=O)(c1ccc(OCCCSCc2ccccc2)cc1)N1CCOCC1.
What is the InChIKey of 4-[4-(3-benzylsulfanylpropoxy)phenyl]sulfonylmorpholine?
The InChIKey is ZXCBEMWSUGFBIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO4S2/c22-27(23,21-11-14-24-15-12-21)20-9-7-19(8-10-20)25-13-4-16-26-17-18-5-2-1-3-6-18/h1-3,5-10H,4,11-17H2.
What are the key properties of 4-[4-(3-benzylsulfanylpropoxy)phenyl]sulfonylmorpholine?
4-[4-(3-benzylsulfanylpropoxy)phenyl]sulfonylmorpholine has a molecular weight of 407.56 g/mol, XLogP of 3.41, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-benzylsulfanylpropoxy)phenyl]sulfonylmorpholine is sourced from PubChem (CID 75393020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).