3-(2-methylpropylsulfonyl)-1-(4-phenoxyphenyl)sulfonylazetidine

C19H23NO5S2 — CID 90594404

IUPAC3-(2-methylpropylsulfonyl)-1-(4-phenoxyphenyl)sulfonylazetidine
SMILESCC(C)CS(=O)(=O)C1CN(S(=O)(=O)c2ccc(Oc3ccccc3)cc2)C1
InChIInChI=1S/C19H23NO5S2/c1-15(2)14-26(21,22)19-12-20(13-19)27(23,24)18-10-8-17(9-11-18)25-16-6-4-3-5-7-16/h3-11,15,19H,12-14H2,1-2H3
InChIKeyYYCBBYMMJXKRBT-UHFFFAOYSA-N
MW409.53 g/mol
LogP2.92
Rot. Bonds7

About 3-(2-methylpropylsulfonyl)-1-(4-phenoxyphenyl)sulfonylazetidine

3-(2-methylpropylsulfonyl)-1-(4-phenoxyphenyl)sulfonylazetidine (PubChem CID 90594404) has the molecular formula C19H23NO5S2 and a molecular weight of 409.53 g/mol. Its IUPAC name is 3-(2-methylpropylsulfonyl)-1-(4-phenoxyphenyl)sulfonylazetidine.

Molecular Properties

Compound Name3-(2-methylpropylsulfonyl)-1-(4-phenoxyphenyl)sulfonylazetidine
PubChem CID90594404
Molecular FormulaC19H23NO5S2
Molecular Weight409.53 g/mol
Exact Mass409.10
IUPAC Name3-(2-methylpropylsulfonyl)-1-(4-phenoxyphenyl)sulfonylazetidine
SMILESCC(C)CS(=O)(=O)C1CN(S(=O)(=O)c2ccc(Oc3ccccc3)cc2)C1
InChIInChI=1S/C19H23NO5S2/c1-15(2)14-26(21,22)19-12-20(13-19)27(23,24)18-10-8-17(9-11-18)25-16-6-4-3-5-7-16/h3-11,15,19H,12-14H2,1-2H3
InChIKeyYYCBBYMMJXKRBT-UHFFFAOYSA-N
XLogP2.92
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(3-methylphenoxy)phenyl]sulfonyl-3-(2-methylpropylsulfonyl)azetidine
CID 90594410
1-(4-chlorophenyl)sulfonyl-3-(2-methylpropylsulfonyl)azetidine
CID 90594382
4-methylsulfonyl-1-(4-phenoxyphenyl)sulfonylpiperidine
CID 90586579
1-(3,4-difluorophenyl)sulfonyl-3-(2-methylpropylsulfonyl)azetidine
CID 90594332
1-(2-bromophenyl)sulfonyl-3-(2-methylpropylsulfonyl)azetidine
CID 72719105
1-(4-phenoxyphenyl)sulfonylpiperidine
CID 779936
(2R,6S)-4-[4-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylphenoxy]phenyl]sulfonyl-2,6-dimethylmorpholine
CID 26833180
4-[4-(2-methylpropylsulfonyl)piperidin-1-yl]sulfonylbenzenesulfonamide
CID 90590371
N-[3-(4-phenoxyphenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]prop-2-enamide
CID 89239122
3-(furan-2-ylmethylsulfonyl)-1-[4-(2-methoxyphenoxy)phenyl]sulfonylazetidine
CID 90594797
4-(4-phenoxyphenyl)sulfonylbutane-2-thiol
CID 54239050
1-(4-bromophenyl)sulfonyl-3-ethylsulfonylazetidine
CID 121164715

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylpropylsulfonyl)-1-(4-phenoxyphenyl)sulfonylazetidine?
The IUPAC name of 3-(2-methylpropylsulfonyl)-1-(4-phenoxyphenyl)sulfonylazetidine (CID 90594404) is 3-(2-methylpropylsulfonyl)-1-(4-phenoxyphenyl)sulfonylazetidine.
What is the SMILES notation for 3-(2-methylpropylsulfonyl)-1-(4-phenoxyphenyl)sulfonylazetidine?
The canonical SMILES for 3-(2-methylpropylsulfonyl)-1-(4-phenoxyphenyl)sulfonylazetidine is CC(C)CS(=O)(=O)C1CN(S(=O)(=O)c2ccc(Oc3ccccc3)cc2)C1.
What is the InChIKey of 3-(2-methylpropylsulfonyl)-1-(4-phenoxyphenyl)sulfonylazetidine?
The InChIKey is YYCBBYMMJXKRBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO5S2/c1-15(2)14-26(21,22)19-12-20(13-19)27(23,24)18-10-8-17(9-11-18)25-16-6-4-3-5-7-16/h3-11,15,19H,12-14H2,1-2H3.
What are the key properties of 3-(2-methylpropylsulfonyl)-1-(4-phenoxyphenyl)sulfonylazetidine?
3-(2-methylpropylsulfonyl)-1-(4-phenoxyphenyl)sulfonylazetidine has a molecular weight of 409.53 g/mol, XLogP of 2.92, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpropylsulfonyl)-1-(4-phenoxyphenyl)sulfonylazetidine is sourced from PubChem (CID 90594404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).