1-cyclohexylsulfonyl-3-(2-methylpropylsulfonyl)azetidine

C13H25NO4S2 — CID 90594323

IUPAC1-cyclohexylsulfonyl-3-(2-methylpropylsulfonyl)azetidine
SMILESCC(C)CS(=O)(=O)C1CN(S(=O)(=O)C2CCCCC2)C1
InChIInChI=1S/C13H25NO4S2/c1-11(2)10-19(15,16)13-8-14(9-13)20(17,18)12-6-4-3-5-7-12/h11-13H,3-10H2,1-2H3
InChIKeyVKCMGUJIRPSFBU-UHFFFAOYSA-N
MW323.48 g/mol
LogP1.40
Rot. Bonds5

About 1-cyclohexylsulfonyl-3-(2-methylpropylsulfonyl)azetidine

1-cyclohexylsulfonyl-3-(2-methylpropylsulfonyl)azetidine (PubChem CID 90594323) has the molecular formula C13H25NO4S2 and a molecular weight of 323.48 g/mol. Its IUPAC name is 1-cyclohexylsulfonyl-3-(2-methylpropylsulfonyl)azetidine.

Molecular Properties

Compound Name1-cyclohexylsulfonyl-3-(2-methylpropylsulfonyl)azetidine
PubChem CID90594323
Molecular FormulaC13H25NO4S2
Molecular Weight323.48 g/mol
Exact Mass323.12
IUPAC Name1-cyclohexylsulfonyl-3-(2-methylpropylsulfonyl)azetidine
SMILESCC(C)CS(=O)(=O)C1CN(S(=O)(=O)C2CCCCC2)C1
InChIInChI=1S/C13H25NO4S2/c1-11(2)10-19(15,16)13-8-14(9-13)20(17,18)12-6-4-3-5-7-12/h11-13H,3-10H2,1-2H3
InChIKeyVKCMGUJIRPSFBU-UHFFFAOYSA-N
XLogP1.40
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.48
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexylsulfonyl-3-(2-methylpropylsulfonyl)azetidine?
The IUPAC name of 1-cyclohexylsulfonyl-3-(2-methylpropylsulfonyl)azetidine (CID 90594323) is 1-cyclohexylsulfonyl-3-(2-methylpropylsulfonyl)azetidine.
What is the SMILES notation for 1-cyclohexylsulfonyl-3-(2-methylpropylsulfonyl)azetidine?
The canonical SMILES for 1-cyclohexylsulfonyl-3-(2-methylpropylsulfonyl)azetidine is CC(C)CS(=O)(=O)C1CN(S(=O)(=O)C2CCCCC2)C1.
What is the InChIKey of 1-cyclohexylsulfonyl-3-(2-methylpropylsulfonyl)azetidine?
The InChIKey is VKCMGUJIRPSFBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO4S2/c1-11(2)10-19(15,16)13-8-14(9-13)20(17,18)12-6-4-3-5-7-12/h11-13H,3-10H2,1-2H3.
What are the key properties of 1-cyclohexylsulfonyl-3-(2-methylpropylsulfonyl)azetidine?
1-cyclohexylsulfonyl-3-(2-methylpropylsulfonyl)azetidine has a molecular weight of 323.48 g/mol, XLogP of 1.40, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexylsulfonyl-3-(2-methylpropylsulfonyl)azetidine is sourced from PubChem (CID 90594323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).