1-(oxan-4-ylsulfonyl)-4-propyl-1,4-diazepane

C13H26N2O3S — CID 56806391

IUPAC1-(oxan-4-ylsulfonyl)-4-propyl-1,4-diazepane
SMILESCCCN1CCCN(S(=O)(=O)C2CCOCC2)CC1
InChIInChI=1S/C13H26N2O3S/c1-2-6-14-7-3-8-15(10-9-14)19(16,17)13-4-11-18-12-5-13/h13H,2-12H2,1H3
InChIKeyLZUFOUKMHMMKSP-UHFFFAOYSA-N
MW290.43 g/mol
LogP0.91
Rot. Bonds4

About 1-(oxan-4-ylsulfonyl)-4-propyl-1,4-diazepane

1-(oxan-4-ylsulfonyl)-4-propyl-1,4-diazepane (PubChem CID 56806391) has the molecular formula C13H26N2O3S and a molecular weight of 290.43 g/mol. Its IUPAC name is 1-(oxan-4-ylsulfonyl)-4-propyl-1,4-diazepane.

Molecular Properties

Compound Name1-(oxan-4-ylsulfonyl)-4-propyl-1,4-diazepane
PubChem CID56806391
Molecular FormulaC13H26N2O3S
Molecular Weight290.43 g/mol
Exact Mass290.17
IUPAC Name1-(oxan-4-ylsulfonyl)-4-propyl-1,4-diazepane
SMILESCCCN1CCCN(S(=O)(=O)C2CCOCC2)CC1
InChIInChI=1S/C13H26N2O3S/c1-2-6-14-7-3-8-15(10-9-14)19(16,17)13-4-11-18-12-5-13/h13H,2-12H2,1H3
InChIKeyLZUFOUKMHMMKSP-UHFFFAOYSA-N
XLogP0.91
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.43
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(oxan-4-ylsulfonyl)-4-propyl-1,4-diazepane?
The IUPAC name of 1-(oxan-4-ylsulfonyl)-4-propyl-1,4-diazepane (CID 56806391) is 1-(oxan-4-ylsulfonyl)-4-propyl-1,4-diazepane.
What is the SMILES notation for 1-(oxan-4-ylsulfonyl)-4-propyl-1,4-diazepane?
The canonical SMILES for 1-(oxan-4-ylsulfonyl)-4-propyl-1,4-diazepane is CCCN1CCCN(S(=O)(=O)C2CCOCC2)CC1.
What is the InChIKey of 1-(oxan-4-ylsulfonyl)-4-propyl-1,4-diazepane?
The InChIKey is LZUFOUKMHMMKSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O3S/c1-2-6-14-7-3-8-15(10-9-14)19(16,17)13-4-11-18-12-5-13/h13H,2-12H2,1H3.
What are the key properties of 1-(oxan-4-ylsulfonyl)-4-propyl-1,4-diazepane?
1-(oxan-4-ylsulfonyl)-4-propyl-1,4-diazepane has a molecular weight of 290.43 g/mol, XLogP of 0.91, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxan-4-ylsulfonyl)-4-propyl-1,4-diazepane is sourced from PubChem (CID 56806391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).