1-methylsulfonyl-4-piperidin-4-yl-1,4-diazepane

C11H23N3O2S — CID 20613831

IUPAC1-methylsulfonyl-4-piperidin-4-yl-1,4-diazepane
SMILESCS(=O)(=O)N1CCCN(C2CCNCC2)CC1
InChIInChI=1S/C11H23N3O2S/c1-17(15,16)14-8-2-7-13(9-10-14)11-3-5-12-6-4-11/h11-12H,2-10H2,1H3
InChIKeyPUOKFOBSSCNVTP-UHFFFAOYSA-N
MW261.39 g/mol
LogP-0.29
Rot. Bonds2

About 1-methylsulfonyl-4-piperidin-4-yl-1,4-diazepane

1-methylsulfonyl-4-piperidin-4-yl-1,4-diazepane (PubChem CID 20613831) has the molecular formula C11H23N3O2S and a molecular weight of 261.39 g/mol. Its IUPAC name is 1-methylsulfonyl-4-piperidin-4-yl-1,4-diazepane.

Molecular Properties

Compound Name1-methylsulfonyl-4-piperidin-4-yl-1,4-diazepane
PubChem CID20613831
Molecular FormulaC11H23N3O2S
Molecular Weight261.39 g/mol
Exact Mass261.15
IUPAC Name1-methylsulfonyl-4-piperidin-4-yl-1,4-diazepane
SMILESCS(=O)(=O)N1CCCN(C2CCNCC2)CC1
InChIInChI=1S/C11H23N3O2S/c1-17(15,16)14-8-2-7-13(9-10-14)11-3-5-12-6-4-11/h11-12H,2-10H2,1H3
InChIKeyPUOKFOBSSCNVTP-UHFFFAOYSA-N
XLogP-0.29
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.39
LogP ≤ 5-0.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-methylsulfonyl-4-piperidin-4-yl-1,4-diazepane?
The IUPAC name of 1-methylsulfonyl-4-piperidin-4-yl-1,4-diazepane (CID 20613831) is 1-methylsulfonyl-4-piperidin-4-yl-1,4-diazepane.
What is the SMILES notation for 1-methylsulfonyl-4-piperidin-4-yl-1,4-diazepane?
The canonical SMILES for 1-methylsulfonyl-4-piperidin-4-yl-1,4-diazepane is CS(=O)(=O)N1CCCN(C2CCNCC2)CC1.
What is the InChIKey of 1-methylsulfonyl-4-piperidin-4-yl-1,4-diazepane?
The InChIKey is PUOKFOBSSCNVTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23N3O2S/c1-17(15,16)14-8-2-7-13(9-10-14)11-3-5-12-6-4-11/h11-12H,2-10H2,1H3.
What are the key properties of 1-methylsulfonyl-4-piperidin-4-yl-1,4-diazepane?
1-methylsulfonyl-4-piperidin-4-yl-1,4-diazepane has a molecular weight of 261.39 g/mol, XLogP of -0.29, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonyl-4-piperidin-4-yl-1,4-diazepane is sourced from PubChem (CID 20613831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).