1-(4-propylpiperidin-1-yl)sulfonyl-1,4-diazepane

C13H27N3O2S — CID 62199444

IUPAC1-(4-propylpiperidin-1-yl)sulfonyl-1,4-diazepane
SMILESCCCC1CCN(S(=O)(=O)N2CCCNCC2)CC1
InChIInChI=1S/C13H27N3O2S/c1-2-4-13-5-10-16(11-6-13)19(17,18)15-9-3-7-14-8-12-15/h13-14H,2-12H2,1H3
InChIKeyYCLRODMKZFGUEE-UHFFFAOYSA-N
MW289.44 g/mol
LogP1.04
Rot. Bonds4

About 1-(4-propylpiperidin-1-yl)sulfonyl-1,4-diazepane

1-(4-propylpiperidin-1-yl)sulfonyl-1,4-diazepane (PubChem CID 62199444) has the molecular formula C13H27N3O2S and a molecular weight of 289.44 g/mol. Its IUPAC name is 1-(4-propylpiperidin-1-yl)sulfonyl-1,4-diazepane.

Molecular Properties

Compound Name1-(4-propylpiperidin-1-yl)sulfonyl-1,4-diazepane
PubChem CID62199444
Molecular FormulaC13H27N3O2S
Molecular Weight289.44 g/mol
Exact Mass289.18
IUPAC Name1-(4-propylpiperidin-1-yl)sulfonyl-1,4-diazepane
SMILESCCCC1CCN(S(=O)(=O)N2CCCNCC2)CC1
InChIInChI=1S/C13H27N3O2S/c1-2-4-13-5-10-16(11-6-13)19(17,18)15-9-3-7-14-8-12-15/h13-14H,2-12H2,1H3
InChIKeyYCLRODMKZFGUEE-UHFFFAOYSA-N
XLogP1.04
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.44
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-propylpiperidin-1-yl)sulfonyl-1,4-diazepane?
The IUPAC name of 1-(4-propylpiperidin-1-yl)sulfonyl-1,4-diazepane (CID 62199444) is 1-(4-propylpiperidin-1-yl)sulfonyl-1,4-diazepane.
What is the SMILES notation for 1-(4-propylpiperidin-1-yl)sulfonyl-1,4-diazepane?
The canonical SMILES for 1-(4-propylpiperidin-1-yl)sulfonyl-1,4-diazepane is CCCC1CCN(S(=O)(=O)N2CCCNCC2)CC1.
What is the InChIKey of 1-(4-propylpiperidin-1-yl)sulfonyl-1,4-diazepane?
The InChIKey is YCLRODMKZFGUEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3O2S/c1-2-4-13-5-10-16(11-6-13)19(17,18)15-9-3-7-14-8-12-15/h13-14H,2-12H2,1H3.
What are the key properties of 1-(4-propylpiperidin-1-yl)sulfonyl-1,4-diazepane?
1-(4-propylpiperidin-1-yl)sulfonyl-1,4-diazepane has a molecular weight of 289.44 g/mol, XLogP of 1.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-propylpiperidin-1-yl)sulfonyl-1,4-diazepane is sourced from PubChem (CID 62199444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).