9-(5-chlorothiophen-2-yl)sulfonyl-1,5-dioxa-9-azaspiro[5.5]undecane

C12H16ClNO4S2 — CID 3681642

IUPAC9-(5-chlorothiophen-2-yl)sulfonyl-1,5-dioxa-9-azaspiro[5.5]undecane
SMILESO=S(=O)(c1ccc(Cl)s1)N1CCC2(CC1)OCCCO2
InChIInChI=1S/C12H16ClNO4S2/c13-10-2-3-11(19-10)20(15,16)14-6-4-12(5-7-14)17-8-1-9-18-12/h2-3H,1,4-9H2
InChIKeyHKUBUBGAVLMLAX-UHFFFAOYSA-N
MW337.85 g/mol
LogP2.32
Rot. Bonds2

About 9-(5-chlorothiophen-2-yl)sulfonyl-1,5-dioxa-9-azaspiro[5.5]undecane

9-(5-chlorothiophen-2-yl)sulfonyl-1,5-dioxa-9-azaspiro[5.5]undecane (PubChem CID 3681642) has the molecular formula C12H16ClNO4S2 and a molecular weight of 337.85 g/mol. Its IUPAC name is 9-(5-chlorothiophen-2-yl)sulfonyl-1,5-dioxa-9-azaspiro[5.5]undecane.

Molecular Properties

Compound Name9-(5-chlorothiophen-2-yl)sulfonyl-1,5-dioxa-9-azaspiro[5.5]undecane
PubChem CID3681642
Molecular FormulaC12H16ClNO4S2
Molecular Weight337.85 g/mol
Exact Mass337.02
IUPAC Name9-(5-chlorothiophen-2-yl)sulfonyl-1,5-dioxa-9-azaspiro[5.5]undecane
SMILESO=S(=O)(c1ccc(Cl)s1)N1CCC2(CC1)OCCCO2
InChIInChI=1S/C12H16ClNO4S2/c13-10-2-3-11(19-10)20(15,16)14-6-4-12(5-7-14)17-8-1-9-18-12/h2-3H,1,4-9H2
InChIKeyHKUBUBGAVLMLAX-UHFFFAOYSA-N
XLogP2.32
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.85
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-(5-chlorothiophen-2-yl)sulfonyl-1,5-dioxa-9-azaspiro[5.5]undecane?
The IUPAC name of 9-(5-chlorothiophen-2-yl)sulfonyl-1,5-dioxa-9-azaspiro[5.5]undecane (CID 3681642) is 9-(5-chlorothiophen-2-yl)sulfonyl-1,5-dioxa-9-azaspiro[5.5]undecane.
What is the SMILES notation for 9-(5-chlorothiophen-2-yl)sulfonyl-1,5-dioxa-9-azaspiro[5.5]undecane?
The canonical SMILES for 9-(5-chlorothiophen-2-yl)sulfonyl-1,5-dioxa-9-azaspiro[5.5]undecane is O=S(=O)(c1ccc(Cl)s1)N1CCC2(CC1)OCCCO2.
What is the InChIKey of 9-(5-chlorothiophen-2-yl)sulfonyl-1,5-dioxa-9-azaspiro[5.5]undecane?
The InChIKey is HKUBUBGAVLMLAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO4S2/c13-10-2-3-11(19-10)20(15,16)14-6-4-12(5-7-14)17-8-1-9-18-12/h2-3H,1,4-9H2.
What are the key properties of 9-(5-chlorothiophen-2-yl)sulfonyl-1,5-dioxa-9-azaspiro[5.5]undecane?
9-(5-chlorothiophen-2-yl)sulfonyl-1,5-dioxa-9-azaspiro[5.5]undecane has a molecular weight of 337.85 g/mol, XLogP of 2.32, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(5-chlorothiophen-2-yl)sulfonyl-1,5-dioxa-9-azaspiro[5.5]undecane is sourced from PubChem (CID 3681642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).