1-tert-butyl-3-(4-tert-butylcyclohexyl)sulfonylazetidine

C17H33NO2S — CID 153186036

IUPAC1-tert-butyl-3-(4-tert-butylcyclohexyl)sulfonylazetidine
SMILESCC(C)(C)C1CCC(S(=O)(=O)C2CN(C(C)(C)C)C2)CC1
InChIInChI=1S/C17H33NO2S/c1-16(2,3)13-7-9-14(10-8-13)21(19,20)15-11-18(12-15)17(4,5)6/h13-15H,7-12H2,1-6H3
InChIKeyWHCBYSBNSYSPJH-UHFFFAOYSA-N
MW315.52 g/mol
LogP3.49
Rot. Bonds2

About 1-tert-butyl-3-(4-tert-butylcyclohexyl)sulfonylazetidine

1-tert-butyl-3-(4-tert-butylcyclohexyl)sulfonylazetidine (PubChem CID 153186036) has the molecular formula C17H33NO2S and a molecular weight of 315.52 g/mol. Its IUPAC name is 1-tert-butyl-3-(4-tert-butylcyclohexyl)sulfonylazetidine.

Molecular Properties

Compound Name1-tert-butyl-3-(4-tert-butylcyclohexyl)sulfonylazetidine
PubChem CID153186036
Molecular FormulaC17H33NO2S
Molecular Weight315.52 g/mol
Exact Mass315.22
IUPAC Name1-tert-butyl-3-(4-tert-butylcyclohexyl)sulfonylazetidine
SMILESCC(C)(C)C1CCC(S(=O)(=O)C2CN(C(C)(C)C)C2)CC1
InChIInChI=1S/C17H33NO2S/c1-16(2,3)13-7-9-14(10-8-13)21(19,20)15-11-18(12-15)17(4,5)6/h13-15H,7-12H2,1-6H3
InChIKeyWHCBYSBNSYSPJH-UHFFFAOYSA-N
XLogP3.49
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.52
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-(4-tert-butylcyclohexyl)sulfonylazetidine?
The IUPAC name of 1-tert-butyl-3-(4-tert-butylcyclohexyl)sulfonylazetidine (CID 153186036) is 1-tert-butyl-3-(4-tert-butylcyclohexyl)sulfonylazetidine.
What is the SMILES notation for 1-tert-butyl-3-(4-tert-butylcyclohexyl)sulfonylazetidine?
The canonical SMILES for 1-tert-butyl-3-(4-tert-butylcyclohexyl)sulfonylazetidine is CC(C)(C)C1CCC(S(=O)(=O)C2CN(C(C)(C)C)C2)CC1.
What is the InChIKey of 1-tert-butyl-3-(4-tert-butylcyclohexyl)sulfonylazetidine?
The InChIKey is WHCBYSBNSYSPJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33NO2S/c1-16(2,3)13-7-9-14(10-8-13)21(19,20)15-11-18(12-15)17(4,5)6/h13-15H,7-12H2,1-6H3.
What are the key properties of 1-tert-butyl-3-(4-tert-butylcyclohexyl)sulfonylazetidine?
1-tert-butyl-3-(4-tert-butylcyclohexyl)sulfonylazetidine has a molecular weight of 315.52 g/mol, XLogP of 3.49, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-(4-tert-butylcyclohexyl)sulfonylazetidine is sourced from PubChem (CID 153186036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).