1,4-bis(methylsulfonyl)-1,4-diazepane

C7H16N2O4S2 — CID 4138229

IUPAC1,4-bis(methylsulfonyl)-1,4-diazepane
SMILESCS(=O)(=O)N1CCCN(S(C)(=O)=O)CC1
InChIInChI=1S/C7H16N2O4S2/c1-14(10,11)8-4-3-5-9(7-6-8)15(2,12)13/h3-7H2,1-2H3
InChIKeyRJITXAUHRAFGDJ-UHFFFAOYSA-N
MW256.35 g/mol
LogP-1.09
Rot. Bonds2

About 1,4-bis(methylsulfonyl)-1,4-diazepane

1,4-bis(methylsulfonyl)-1,4-diazepane (PubChem CID 4138229) has the molecular formula C7H16N2O4S2 and a molecular weight of 256.35 g/mol. Its IUPAC name is 1,4-bis(methylsulfonyl)-1,4-diazepane.

Molecular Properties

Compound Name1,4-bis(methylsulfonyl)-1,4-diazepane
PubChem CID4138229
Molecular FormulaC7H16N2O4S2
Molecular Weight256.35 g/mol
Exact Mass256.06
IUPAC Name1,4-bis(methylsulfonyl)-1,4-diazepane
SMILESCS(=O)(=O)N1CCCN(S(C)(=O)=O)CC1
InChIInChI=1S/C7H16N2O4S2/c1-14(10,11)8-4-3-5-9(7-6-8)15(2,12)13/h3-7H2,1-2H3
InChIKeyRJITXAUHRAFGDJ-UHFFFAOYSA-N
XLogP-1.09
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 5-1.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,4-bis(methylsulfonyl)-1,4-diazepane?
The IUPAC name of 1,4-bis(methylsulfonyl)-1,4-diazepane (CID 4138229) is 1,4-bis(methylsulfonyl)-1,4-diazepane.
What is the SMILES notation for 1,4-bis(methylsulfonyl)-1,4-diazepane?
The canonical SMILES for 1,4-bis(methylsulfonyl)-1,4-diazepane is CS(=O)(=O)N1CCCN(S(C)(=O)=O)CC1.
What is the InChIKey of 1,4-bis(methylsulfonyl)-1,4-diazepane?
The InChIKey is RJITXAUHRAFGDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16N2O4S2/c1-14(10,11)8-4-3-5-9(7-6-8)15(2,12)13/h3-7H2,1-2H3.
What are the key properties of 1,4-bis(methylsulfonyl)-1,4-diazepane?
1,4-bis(methylsulfonyl)-1,4-diazepane has a molecular weight of 256.35 g/mol, XLogP of -1.09, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(methylsulfonyl)-1,4-diazepane is sourced from PubChem (CID 4138229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).