4-[3-(1-adamantylsulfanylmethyl)phenyl]sulfonylmorpholine

C21H29NO3S2 — CID 8513394

IUPAC4-[3-(1-adamantylsulfanylmethyl)phenyl]sulfonylmorpholine
SMILESO=S(=O)(c1cccc(CSC23CC4CC(CC(C4)C2)C3)c1)N1CCOCC1
InChIInChI=1S/C21H29NO3S2/c23-27(24,22-4-6-25-7-5-22)20-3-1-2-16(11-20)15-26-21-12-17-8-18(13-21)10-19(9-17)14-21/h1-3,11,17-19H,4-10,12-15H2
InChIKeyJQMPRFJVTZHYCZ-UHFFFAOYSA-N
MW407.60 g/mol
LogP3.91
Rot. Bonds5

About 4-[3-(1-adamantylsulfanylmethyl)phenyl]sulfonylmorpholine

4-[3-(1-adamantylsulfanylmethyl)phenyl]sulfonylmorpholine (PubChem CID 8513394) has the molecular formula C21H29NO3S2 and a molecular weight of 407.60 g/mol. Its IUPAC name is 4-[3-(1-adamantylsulfanylmethyl)phenyl]sulfonylmorpholine.

Molecular Properties

Compound Name4-[3-(1-adamantylsulfanylmethyl)phenyl]sulfonylmorpholine
PubChem CID8513394
Molecular FormulaC21H29NO3S2
Molecular Weight407.60 g/mol
Exact Mass407.16
IUPAC Name4-[3-(1-adamantylsulfanylmethyl)phenyl]sulfonylmorpholine
SMILESO=S(=O)(c1cccc(CSC23CC4CC(CC(C4)C2)C3)c1)N1CCOCC1
InChIInChI=1S/C21H29NO3S2/c23-27(24,22-4-6-25-7-5-22)20-3-1-2-16(11-20)15-26-21-12-17-8-18(13-21)10-19(9-17)14-21/h1-3,11,17-19H,4-10,12-15H2
InChIKeyJQMPRFJVTZHYCZ-UHFFFAOYSA-N
XLogP3.91
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.60
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[3-[(2,5-dimethylphenyl)sulfanylmethyl]phenyl]sulfonylmorpholine
CID 7458388
4-[3-[(4-benzylpiperazin-1-yl)methyl]phenyl]sulfonylmorpholine
CID 8902409
4-[3-[(3-methylazetidin-1-yl)methyl]phenyl]sulfonylmorpholine
CID 167009339
4-[3-[(3,3-dimethylazetidin-1-yl)methyl]phenyl]sulfonylmorpholine
CID 169307366
1-cyclopropyl-N-methyl-N-[(3-morpholin-4-ylsulfonylphenyl)methyl]methanamine
CID 71891524
4-[3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]sulfonylmorpholine
CID 7785141
4-[3-(4-benzylpiperidin-1-yl)sulfonylphenyl]sulfonylmorpholine
CID 651778
4-[3-(3-morpholin-4-ylsulfonylphenyl)sulfonylphenyl]sulfonylmorpholine
CID 2054799
N-[2-(1-adamantyl)ethyl]-3-morpholin-4-ylsulfonylbenzamide
CID 4020681
N-[1-(1-adamantyl)propyl]-3-morpholin-4-ylsulfonylbenzamide
CID 43011512
4-[3-[[(3aR,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]sulfanylmethyl]phenyl]sulfonylmorpholine
CID 26010372
4-[3-[(6-methyl-3-azabicyclo[3.1.0]hexan-3-yl)methyl]phenyl]sulfonylmorpholine
CID 167008516

Frequently Asked Questions

What is the IUPAC name of 4-[3-(1-adamantylsulfanylmethyl)phenyl]sulfonylmorpholine?
The IUPAC name of 4-[3-(1-adamantylsulfanylmethyl)phenyl]sulfonylmorpholine (CID 8513394) is 4-[3-(1-adamantylsulfanylmethyl)phenyl]sulfonylmorpholine.
What is the SMILES notation for 4-[3-(1-adamantylsulfanylmethyl)phenyl]sulfonylmorpholine?
The canonical SMILES for 4-[3-(1-adamantylsulfanylmethyl)phenyl]sulfonylmorpholine is O=S(=O)(c1cccc(CSC23CC4CC(CC(C4)C2)C3)c1)N1CCOCC1.
What is the InChIKey of 4-[3-(1-adamantylsulfanylmethyl)phenyl]sulfonylmorpholine?
The InChIKey is JQMPRFJVTZHYCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO3S2/c23-27(24,22-4-6-25-7-5-22)20-3-1-2-16(11-20)15-26-21-12-17-8-18(13-21)10-19(9-17)14-21/h1-3,11,17-19H,4-10,12-15H2.
What are the key properties of 4-[3-(1-adamantylsulfanylmethyl)phenyl]sulfonylmorpholine?
4-[3-(1-adamantylsulfanylmethyl)phenyl]sulfonylmorpholine has a molecular weight of 407.60 g/mol, XLogP of 3.91, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1-adamantylsulfanylmethyl)phenyl]sulfonylmorpholine is sourced from PubChem (CID 8513394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).