1-[4-(3-methylphenoxy)phenyl]sulfonyl-3-(2-methylpropylsulfonyl)azetidine

C20H25NO5S2 — CID 90594410

IUPAC1-[4-(3-methylphenoxy)phenyl]sulfonyl-3-(2-methylpropylsulfonyl)azetidine
SMILESCc1cccc(Oc2ccc(S(=O)(=O)N3CC(S(=O)(=O)CC(C)C)C3)cc2)c1
InChIInChI=1S/C20H25NO5S2/c1-15(2)14-27(22,23)20-12-21(13-20)28(24,25)19-9-7-17(8-10-19)26-18-6-4-5-16(3)11-18/h4-11,15,20H,12-14H2,1-3H3
InChIKeyQYIYYCCSHWFIBJ-UHFFFAOYSA-N
MW423.56 g/mol
LogP3.23
Rot. Bonds7

About 1-[4-(3-methylphenoxy)phenyl]sulfonyl-3-(2-methylpropylsulfonyl)azetidine

1-[4-(3-methylphenoxy)phenyl]sulfonyl-3-(2-methylpropylsulfonyl)azetidine (PubChem CID 90594410) has the molecular formula C20H25NO5S2 and a molecular weight of 423.56 g/mol. Its IUPAC name is 1-[4-(3-methylphenoxy)phenyl]sulfonyl-3-(2-methylpropylsulfonyl)azetidine.

Molecular Properties

Compound Name1-[4-(3-methylphenoxy)phenyl]sulfonyl-3-(2-methylpropylsulfonyl)azetidine
PubChem CID90594410
Molecular FormulaC20H25NO5S2
Molecular Weight423.56 g/mol
Exact Mass423.12
IUPAC Name1-[4-(3-methylphenoxy)phenyl]sulfonyl-3-(2-methylpropylsulfonyl)azetidine
SMILESCc1cccc(Oc2ccc(S(=O)(=O)N3CC(S(=O)(=O)CC(C)C)C3)cc2)c1
InChIInChI=1S/C20H25NO5S2/c1-15(2)14-27(22,23)20-12-21(13-20)28(24,25)19-9-7-17(8-10-19)26-18-6-4-5-16(3)11-18/h4-11,15,20H,12-14H2,1-3H3
InChIKeyQYIYYCCSHWFIBJ-UHFFFAOYSA-N
XLogP3.23
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.56
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2-methylpropylsulfonyl)-1-(4-phenoxyphenyl)sulfonylazetidine
CID 90594404
N-methyl-1-[4-(3-methylphenoxy)phenyl]sulfonylpiperidin-4-amine
CID 119979765
1-(4-chlorophenyl)sulfonyl-3-(2-methylpropylsulfonyl)azetidine
CID 90594382
N-methyl-1-[1-[4-(3-methylphenoxy)phenyl]sulfonylpyrrolidin-3-yl]methanamine;hydrochloride
CID 119977458
1-(3,4-difluorophenyl)sulfonyl-3-(2-methylpropylsulfonyl)azetidine
CID 90594332
1-[4-(3-methylphenoxy)phenyl]sulfonyl-1,4-diazepane
CID 119963151
4-(4-methoxypiperidin-1-yl)-1-[4-(3-methylphenoxy)phenyl]sulfonylpiperidine
CID 90616697
1-methyl-3-[4-(4-methylphenyl)sulfonylphenoxy]benzene
CID 786799
1-(2-bromophenyl)sulfonyl-3-(2-methylpropylsulfonyl)azetidine
CID 72719105
4-methylsulfonyl-1-(4-phenoxyphenyl)sulfonylpiperidine
CID 90586579
N-(2-amino-1-cyclopropylethyl)-4-(3-methylphenoxy)benzenesulfonamide;hydrochloride
CID 119986545
(2R,6S)-4-[4-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylphenoxy]phenyl]sulfonyl-2,6-dimethylmorpholine
CID 26833180

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-methylphenoxy)phenyl]sulfonyl-3-(2-methylpropylsulfonyl)azetidine?
The IUPAC name of 1-[4-(3-methylphenoxy)phenyl]sulfonyl-3-(2-methylpropylsulfonyl)azetidine (CID 90594410) is 1-[4-(3-methylphenoxy)phenyl]sulfonyl-3-(2-methylpropylsulfonyl)azetidine.
What is the SMILES notation for 1-[4-(3-methylphenoxy)phenyl]sulfonyl-3-(2-methylpropylsulfonyl)azetidine?
The canonical SMILES for 1-[4-(3-methylphenoxy)phenyl]sulfonyl-3-(2-methylpropylsulfonyl)azetidine is Cc1cccc(Oc2ccc(S(=O)(=O)N3CC(S(=O)(=O)CC(C)C)C3)cc2)c1.
What is the InChIKey of 1-[4-(3-methylphenoxy)phenyl]sulfonyl-3-(2-methylpropylsulfonyl)azetidine?
The InChIKey is QYIYYCCSHWFIBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO5S2/c1-15(2)14-27(22,23)20-12-21(13-20)28(24,25)19-9-7-17(8-10-19)26-18-6-4-5-16(3)11-18/h4-11,15,20H,12-14H2,1-3H3.
What are the key properties of 1-[4-(3-methylphenoxy)phenyl]sulfonyl-3-(2-methylpropylsulfonyl)azetidine?
1-[4-(3-methylphenoxy)phenyl]sulfonyl-3-(2-methylpropylsulfonyl)azetidine has a molecular weight of 423.56 g/mol, XLogP of 3.23, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-methylphenoxy)phenyl]sulfonyl-3-(2-methylpropylsulfonyl)azetidine is sourced from PubChem (CID 90594410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).