1-(oxolan-3-yl)-4-pyrrolidin-1-ylsulfonyl-1,4-diazepane

C13H25N3O3S — CID 131901038

IUPAC1-(oxolan-3-yl)-4-pyrrolidin-1-ylsulfonyl-1,4-diazepane
SMILESO=S(=O)(N1CCCC1)N1CCCN(C2CCOC2)CC1
InChIInChI=1S/C13H25N3O3S/c17-20(18,15-6-1-2-7-15)16-8-3-5-14(9-10-16)13-4-11-19-12-13/h13H,1-12H2
InChIKeyGPJISRDFLJPCQI-UHFFFAOYSA-N
MW303.43 g/mol
LogP0.12
Rot. Bonds3

About 1-(oxolan-3-yl)-4-pyrrolidin-1-ylsulfonyl-1,4-diazepane

1-(oxolan-3-yl)-4-pyrrolidin-1-ylsulfonyl-1,4-diazepane (PubChem CID 131901038) has the molecular formula C13H25N3O3S and a molecular weight of 303.43 g/mol. Its IUPAC name is 1-(oxolan-3-yl)-4-pyrrolidin-1-ylsulfonyl-1,4-diazepane.

Molecular Properties

Compound Name1-(oxolan-3-yl)-4-pyrrolidin-1-ylsulfonyl-1,4-diazepane
PubChem CID131901038
Molecular FormulaC13H25N3O3S
Molecular Weight303.43 g/mol
Exact Mass303.16
IUPAC Name1-(oxolan-3-yl)-4-pyrrolidin-1-ylsulfonyl-1,4-diazepane
SMILESO=S(=O)(N1CCCC1)N1CCCN(C2CCOC2)CC1
InChIInChI=1S/C13H25N3O3S/c17-20(18,15-6-1-2-7-15)16-8-3-5-14(9-10-16)13-4-11-19-12-13/h13H,1-12H2
InChIKeyGPJISRDFLJPCQI-UHFFFAOYSA-N
XLogP0.12
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 50.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(oxolan-3-yl)-4-pyrrolidin-1-ylsulfonyl-1,4-diazepane?
The IUPAC name of 1-(oxolan-3-yl)-4-pyrrolidin-1-ylsulfonyl-1,4-diazepane (CID 131901038) is 1-(oxolan-3-yl)-4-pyrrolidin-1-ylsulfonyl-1,4-diazepane.
What is the SMILES notation for 1-(oxolan-3-yl)-4-pyrrolidin-1-ylsulfonyl-1,4-diazepane?
The canonical SMILES for 1-(oxolan-3-yl)-4-pyrrolidin-1-ylsulfonyl-1,4-diazepane is O=S(=O)(N1CCCC1)N1CCCN(C2CCOC2)CC1.
What is the InChIKey of 1-(oxolan-3-yl)-4-pyrrolidin-1-ylsulfonyl-1,4-diazepane?
The InChIKey is GPJISRDFLJPCQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O3S/c17-20(18,15-6-1-2-7-15)16-8-3-5-14(9-10-16)13-4-11-19-12-13/h13H,1-12H2.
What are the key properties of 1-(oxolan-3-yl)-4-pyrrolidin-1-ylsulfonyl-1,4-diazepane?
1-(oxolan-3-yl)-4-pyrrolidin-1-ylsulfonyl-1,4-diazepane has a molecular weight of 303.43 g/mol, XLogP of 0.12, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxolan-3-yl)-4-pyrrolidin-1-ylsulfonyl-1,4-diazepane is sourced from PubChem (CID 131901038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).