1-tert-butylsulfonyl-1,4-diazepane

C9H20N2O2S — CID 63687283

IUPAC1-tert-butylsulfonyl-1,4-diazepane
SMILESCC(C)(C)S(=O)(=O)N1CCCNCC1
InChIInChI=1S/C9H20N2O2S/c1-9(2,3)14(12,13)11-7-4-5-10-6-8-11/h10H,4-8H2,1-3H3
InChIKeyKFOMXRFOAKIBFO-UHFFFAOYSA-N
MW220.34 g/mol
LogP0.41
Rot. Bonds1

About 1-tert-butylsulfonyl-1,4-diazepane

1-tert-butylsulfonyl-1,4-diazepane (PubChem CID 63687283) has the molecular formula C9H20N2O2S and a molecular weight of 220.34 g/mol. Its IUPAC name is 1-tert-butylsulfonyl-1,4-diazepane.

Molecular Properties

Compound Name1-tert-butylsulfonyl-1,4-diazepane
PubChem CID63687283
Molecular FormulaC9H20N2O2S
Molecular Weight220.34 g/mol
Exact Mass220.12
IUPAC Name1-tert-butylsulfonyl-1,4-diazepane
SMILESCC(C)(C)S(=O)(=O)N1CCCNCC1
InChIInChI=1S/C9H20N2O2S/c1-9(2,3)14(12,13)11-7-4-5-10-6-8-11/h10H,4-8H2,1-3H3
InChIKeyKFOMXRFOAKIBFO-UHFFFAOYSA-N
XLogP0.41
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.34
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butylsulfonyl-1,4-diazepane?
The IUPAC name of 1-tert-butylsulfonyl-1,4-diazepane (CID 63687283) is 1-tert-butylsulfonyl-1,4-diazepane.
What is the SMILES notation for 1-tert-butylsulfonyl-1,4-diazepane?
The canonical SMILES for 1-tert-butylsulfonyl-1,4-diazepane is CC(C)(C)S(=O)(=O)N1CCCNCC1.
What is the InChIKey of 1-tert-butylsulfonyl-1,4-diazepane?
The InChIKey is KFOMXRFOAKIBFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N2O2S/c1-9(2,3)14(12,13)11-7-4-5-10-6-8-11/h10H,4-8H2,1-3H3.
What are the key properties of 1-tert-butylsulfonyl-1,4-diazepane?
1-tert-butylsulfonyl-1,4-diazepane has a molecular weight of 220.34 g/mol, XLogP of 0.41, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butylsulfonyl-1,4-diazepane is sourced from PubChem (CID 63687283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).