3-(1,4-diazepan-1-ylsulfonyl)-9-methyl-3,9-diazabicyclo[4.2.1]nonane

C13H26N4O2S — CID 79174228

IUPAC3-(1,4-diazepan-1-ylsulfonyl)-9-methyl-3,9-diazabicyclo[4.2.1]nonane
SMILESCN1C2CCC1CN(S(=O)(=O)N1CCCNCC1)CC2
InChIInChI=1S/C13H26N4O2S/c1-15-12-3-4-13(15)11-17(9-5-12)20(18,19)16-8-2-6-14-7-10-16/h12-14H,2-11H2,1H3
InChIKeyRSEQYHAICQLWNF-UHFFFAOYSA-N
MW302.44 g/mol
LogP-0.31
Rot. Bonds2

About 3-(1,4-diazepan-1-ylsulfonyl)-9-methyl-3,9-diazabicyclo[4.2.1]nonane

3-(1,4-diazepan-1-ylsulfonyl)-9-methyl-3,9-diazabicyclo[4.2.1]nonane (PubChem CID 79174228) has the molecular formula C13H26N4O2S and a molecular weight of 302.44 g/mol. Its IUPAC name is 3-(1,4-diazepan-1-ylsulfonyl)-9-methyl-3,9-diazabicyclo[4.2.1]nonane.

Molecular Properties

Compound Name3-(1,4-diazepan-1-ylsulfonyl)-9-methyl-3,9-diazabicyclo[4.2.1]nonane
PubChem CID79174228
Molecular FormulaC13H26N4O2S
Molecular Weight302.44 g/mol
Exact Mass302.18
IUPAC Name3-(1,4-diazepan-1-ylsulfonyl)-9-methyl-3,9-diazabicyclo[4.2.1]nonane
SMILESCN1C2CCC1CN(S(=O)(=O)N1CCCNCC1)CC2
InChIInChI=1S/C13H26N4O2S/c1-15-12-3-4-13(15)11-17(9-5-12)20(18,19)16-8-2-6-14-7-10-16/h12-14H,2-11H2,1H3
InChIKeyRSEQYHAICQLWNF-UHFFFAOYSA-N
XLogP-0.31
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.44
LogP ≤ 5-0.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(1,4-diazepan-1-ylsulfonyl)-9-methyl-3,9-diazabicyclo[4.2.1]nonane?
The IUPAC name of 3-(1,4-diazepan-1-ylsulfonyl)-9-methyl-3,9-diazabicyclo[4.2.1]nonane (CID 79174228) is 3-(1,4-diazepan-1-ylsulfonyl)-9-methyl-3,9-diazabicyclo[4.2.1]nonane.
What is the SMILES notation for 3-(1,4-diazepan-1-ylsulfonyl)-9-methyl-3,9-diazabicyclo[4.2.1]nonane?
The canonical SMILES for 3-(1,4-diazepan-1-ylsulfonyl)-9-methyl-3,9-diazabicyclo[4.2.1]nonane is CN1C2CCC1CN(S(=O)(=O)N1CCCNCC1)CC2.
What is the InChIKey of 3-(1,4-diazepan-1-ylsulfonyl)-9-methyl-3,9-diazabicyclo[4.2.1]nonane?
The InChIKey is RSEQYHAICQLWNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N4O2S/c1-15-12-3-4-13(15)11-17(9-5-12)20(18,19)16-8-2-6-14-7-10-16/h12-14H,2-11H2,1H3.
What are the key properties of 3-(1,4-diazepan-1-ylsulfonyl)-9-methyl-3,9-diazabicyclo[4.2.1]nonane?
3-(1,4-diazepan-1-ylsulfonyl)-9-methyl-3,9-diazabicyclo[4.2.1]nonane has a molecular weight of 302.44 g/mol, XLogP of -0.31, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,4-diazepan-1-ylsulfonyl)-9-methyl-3,9-diazabicyclo[4.2.1]nonane is sourced from PubChem (CID 79174228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).