3-cyclohexylsulfonyl-1-(2-methoxy-4,5-dimethylphenyl)sulfonylazetidine

C18H27NO5S2 — CID 90594028

IUPAC3-cyclohexylsulfonyl-1-(2-methoxy-4,5-dimethylphenyl)sulfonylazetidine
SMILESCOc1cc(C)c(C)cc1S(=O)(=O)N1CC(S(=O)(=O)C2CCCCC2)C1
InChIInChI=1S/C18H27NO5S2/c1-13-9-17(24-3)18(10-14(13)2)26(22,23)19-11-16(12-19)25(20,21)15-7-5-4-6-8-15/h9-10,15-16H,4-8,11-12H2,1-3H3
InChIKeyKDRCQQVBLIEFQI-UHFFFAOYSA-N
MW401.55 g/mol
LogP2.43
Rot. Bonds5

About 3-cyclohexylsulfonyl-1-(2-methoxy-4,5-dimethylphenyl)sulfonylazetidine

3-cyclohexylsulfonyl-1-(2-methoxy-4,5-dimethylphenyl)sulfonylazetidine (PubChem CID 90594028) has the molecular formula C18H27NO5S2 and a molecular weight of 401.55 g/mol. Its IUPAC name is 3-cyclohexylsulfonyl-1-(2-methoxy-4,5-dimethylphenyl)sulfonylazetidine.

Molecular Properties

Compound Name3-cyclohexylsulfonyl-1-(2-methoxy-4,5-dimethylphenyl)sulfonylazetidine
PubChem CID90594028
Molecular FormulaC18H27NO5S2
Molecular Weight401.55 g/mol
Exact Mass401.13
IUPAC Name3-cyclohexylsulfonyl-1-(2-methoxy-4,5-dimethylphenyl)sulfonylazetidine
SMILESCOc1cc(C)c(C)cc1S(=O)(=O)N1CC(S(=O)(=O)C2CCCCC2)C1
InChIInChI=1S/C18H27NO5S2/c1-13-9-17(24-3)18(10-14(13)2)26(22,23)19-11-16(12-19)25(20,21)15-7-5-4-6-8-15/h9-10,15-16H,4-8,11-12H2,1-3H3
InChIKeyKDRCQQVBLIEFQI-UHFFFAOYSA-N
XLogP2.43
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.55
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperidine
CID 778428
1-(2-methoxy-4,5-dimethylphenyl)sulfonyl-3,5-dimethylpiperidine
CID 43845453
3-(4-chlorophenyl)sulfonyl-1-(2-methoxy-4,5-dimethylphenyl)sulfonylazetidine
CID 90595191
cyclohexyl-[4-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 110347022
1-(2-methoxy-4,5-dimethylphenyl)sulfonyl-4-(2-methylpropylsulfonyl)piperidine
CID 90590318
(2R,6S)-4-(5-bromo-2-methoxy-4-methylphenyl)sulfonyl-2,6-dimethylmorpholine
CID 7314575
1-(2-bromophenyl)sulfonyl-3-cyclohexylsulfonylazetidine
CID 90594041
1-(4-methoxy-2,5-dimethylphenyl)sulfonylpiperidine
CID 801464
1-(2,5-dimethoxy-4-methylphenyl)sulfonyl-4-methylpiperidine
CID 6463939
(3R,5R)-1-(5-chloro-2-methoxy-4-methylphenyl)sulfonyl-3,5-dimethylpiperidine
CID 7314523
1-(5-chloro-2-methoxy-4-methylphenyl)sulfonyl-3,5-dimethylpiperidine
CID 11841663
1-(2-methoxy-4,5-dimethylphenyl)sulfonyl-3-(4-methoxyphenyl)pyrrolidine
CID 121084274

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexylsulfonyl-1-(2-methoxy-4,5-dimethylphenyl)sulfonylazetidine?
The IUPAC name of 3-cyclohexylsulfonyl-1-(2-methoxy-4,5-dimethylphenyl)sulfonylazetidine (CID 90594028) is 3-cyclohexylsulfonyl-1-(2-methoxy-4,5-dimethylphenyl)sulfonylazetidine.
What is the SMILES notation for 3-cyclohexylsulfonyl-1-(2-methoxy-4,5-dimethylphenyl)sulfonylazetidine?
The canonical SMILES for 3-cyclohexylsulfonyl-1-(2-methoxy-4,5-dimethylphenyl)sulfonylazetidine is COc1cc(C)c(C)cc1S(=O)(=O)N1CC(S(=O)(=O)C2CCCCC2)C1.
What is the InChIKey of 3-cyclohexylsulfonyl-1-(2-methoxy-4,5-dimethylphenyl)sulfonylazetidine?
The InChIKey is KDRCQQVBLIEFQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO5S2/c1-13-9-17(24-3)18(10-14(13)2)26(22,23)19-11-16(12-19)25(20,21)15-7-5-4-6-8-15/h9-10,15-16H,4-8,11-12H2,1-3H3.
What are the key properties of 3-cyclohexylsulfonyl-1-(2-methoxy-4,5-dimethylphenyl)sulfonylazetidine?
3-cyclohexylsulfonyl-1-(2-methoxy-4,5-dimethylphenyl)sulfonylazetidine has a molecular weight of 401.55 g/mol, XLogP of 2.43, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexylsulfonyl-1-(2-methoxy-4,5-dimethylphenyl)sulfonylazetidine is sourced from PubChem (CID 90594028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).