3-(1,4-diazepan-1-ylsulfonyl)-3-azaspiro[5.5]undecane

C15H29N3O2S — CID 62937963

IUPAC3-(1,4-diazepan-1-ylsulfonyl)-3-azaspiro[5.5]undecane
SMILESO=S(=O)(N1CCCNCC1)N1CCC2(CCCCC2)CC1
InChIInChI=1S/C15H29N3O2S/c19-21(20,17-11-4-9-16-10-14-17)18-12-7-15(8-13-18)5-2-1-3-6-15/h16H,1-14H2
InChIKeyUTMVQYPPJFRJPB-UHFFFAOYSA-N
MW315.48 g/mol
LogP1.57
Rot. Bonds2

About 3-(1,4-diazepan-1-ylsulfonyl)-3-azaspiro[5.5]undecane

3-(1,4-diazepan-1-ylsulfonyl)-3-azaspiro[5.5]undecane (PubChem CID 62937963) has the molecular formula C15H29N3O2S and a molecular weight of 315.48 g/mol. Its IUPAC name is 3-(1,4-diazepan-1-ylsulfonyl)-3-azaspiro[5.5]undecane.

Molecular Properties

Compound Name3-(1,4-diazepan-1-ylsulfonyl)-3-azaspiro[5.5]undecane
PubChem CID62937963
Molecular FormulaC15H29N3O2S
Molecular Weight315.48 g/mol
Exact Mass315.20
IUPAC Name3-(1,4-diazepan-1-ylsulfonyl)-3-azaspiro[5.5]undecane
SMILESO=S(=O)(N1CCCNCC1)N1CCC2(CCCCC2)CC1
InChIInChI=1S/C15H29N3O2S/c19-21(20,17-11-4-9-16-10-14-17)18-12-7-15(8-13-18)5-2-1-3-6-15/h16H,1-14H2
InChIKeyUTMVQYPPJFRJPB-UHFFFAOYSA-N
XLogP1.57
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.48
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(1,4-diazepan-1-ylsulfonyl)-3-azaspiro[5.5]undecane?
The IUPAC name of 3-(1,4-diazepan-1-ylsulfonyl)-3-azaspiro[5.5]undecane (CID 62937963) is 3-(1,4-diazepan-1-ylsulfonyl)-3-azaspiro[5.5]undecane.
What is the SMILES notation for 3-(1,4-diazepan-1-ylsulfonyl)-3-azaspiro[5.5]undecane?
The canonical SMILES for 3-(1,4-diazepan-1-ylsulfonyl)-3-azaspiro[5.5]undecane is O=S(=O)(N1CCCNCC1)N1CCC2(CCCCC2)CC1.
What is the InChIKey of 3-(1,4-diazepan-1-ylsulfonyl)-3-azaspiro[5.5]undecane?
The InChIKey is UTMVQYPPJFRJPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N3O2S/c19-21(20,17-11-4-9-16-10-14-17)18-12-7-15(8-13-18)5-2-1-3-6-15/h16H,1-14H2.
What are the key properties of 3-(1,4-diazepan-1-ylsulfonyl)-3-azaspiro[5.5]undecane?
3-(1,4-diazepan-1-ylsulfonyl)-3-azaspiro[5.5]undecane has a molecular weight of 315.48 g/mol, XLogP of 1.57, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,4-diazepan-1-ylsulfonyl)-3-azaspiro[5.5]undecane is sourced from PubChem (CID 62937963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).