1,2-ditert-butyl-6-methylsulfonyl-1,4-diazepane

C14H30N2O2S — CID 175613589

IUPAC1,2-ditert-butyl-6-methylsulfonyl-1,4-diazepane
SMILESCC(C)(C)C1CNCC(S(C)(=O)=O)CN1C(C)(C)C
InChIInChI=1S/C14H30N2O2S/c1-13(2,3)12-9-15-8-11(19(7,17)18)10-16(12)14(4,5)6/h11-12,15H,8-10H2,1-7H3
InChIKeyNVTFTSDWPLKOPA-UHFFFAOYSA-N
MW290.47 g/mol
LogP1.52
Rot. Bonds1

About 1,2-ditert-butyl-6-methylsulfonyl-1,4-diazepane

1,2-ditert-butyl-6-methylsulfonyl-1,4-diazepane (PubChem CID 175613589) has the molecular formula C14H30N2O2S and a molecular weight of 290.47 g/mol. Its IUPAC name is 1,2-ditert-butyl-6-methylsulfonyl-1,4-diazepane.

Molecular Properties

Compound Name1,2-ditert-butyl-6-methylsulfonyl-1,4-diazepane
PubChem CID175613589
Molecular FormulaC14H30N2O2S
Molecular Weight290.47 g/mol
Exact Mass290.20
IUPAC Name1,2-ditert-butyl-6-methylsulfonyl-1,4-diazepane
SMILESCC(C)(C)C1CNCC(S(C)(=O)=O)CN1C(C)(C)C
InChIInChI=1S/C14H30N2O2S/c1-13(2,3)12-9-15-8-11(19(7,17)18)10-16(12)14(4,5)6/h11-12,15H,8-10H2,1-7H3
InChIKeyNVTFTSDWPLKOPA-UHFFFAOYSA-N
XLogP1.52
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.47
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,2-ditert-butyl-6-methylsulfonyl-1,4-diazepane?
The IUPAC name of 1,2-ditert-butyl-6-methylsulfonyl-1,4-diazepane (CID 175613589) is 1,2-ditert-butyl-6-methylsulfonyl-1,4-diazepane.
What is the SMILES notation for 1,2-ditert-butyl-6-methylsulfonyl-1,4-diazepane?
The canonical SMILES for 1,2-ditert-butyl-6-methylsulfonyl-1,4-diazepane is CC(C)(C)C1CNCC(S(C)(=O)=O)CN1C(C)(C)C.
What is the InChIKey of 1,2-ditert-butyl-6-methylsulfonyl-1,4-diazepane?
The InChIKey is NVTFTSDWPLKOPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30N2O2S/c1-13(2,3)12-9-15-8-11(19(7,17)18)10-16(12)14(4,5)6/h11-12,15H,8-10H2,1-7H3.
What are the key properties of 1,2-ditert-butyl-6-methylsulfonyl-1,4-diazepane?
1,2-ditert-butyl-6-methylsulfonyl-1,4-diazepane has a molecular weight of 290.47 g/mol, XLogP of 1.52, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-ditert-butyl-6-methylsulfonyl-1,4-diazepane is sourced from PubChem (CID 175613589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).