3-butyl-7-(5-chlorothiophen-2-yl)sulfonyl-9,9-dimethyl-3,7-diazabicyclo[3.3.1]nonane

C17H27ClN2O2S2 — CID 3078261

IUPAC3-butyl-7-(5-chlorothiophen-2-yl)sulfonyl-9,9-dimethyl-3,7-diazabicyclo[3.3.1]nonane
SMILESCCCCN1CC2CN(S(=O)(=O)c3ccc(Cl)s3)CC(C1)C2(C)C
InChIInChI=1S/C17H27ClN2O2S2/c1-4-5-8-19-9-13-11-20(12-14(10-19)17(13,2)3)24(21,22)16-7-6-15(18)23-16/h6-7,13-14H,4-5,8-12H2,1-3H3
InChIKeyRLXPJELSVLXTQC-UHFFFAOYSA-N
MW391.00 g/mol
LogP3.78
Rot. Bonds5

About 3-butyl-7-(5-chlorothiophen-2-yl)sulfonyl-9,9-dimethyl-3,7-diazabicyclo[3.3.1]nonane

3-butyl-7-(5-chlorothiophen-2-yl)sulfonyl-9,9-dimethyl-3,7-diazabicyclo[3.3.1]nonane (PubChem CID 3078261) has the molecular formula C17H27ClN2O2S2 and a molecular weight of 391.00 g/mol. Its IUPAC name is 3-butyl-7-(5-chlorothiophen-2-yl)sulfonyl-9,9-dimethyl-3,7-diazabicyclo[3.3.1]nonane.

Molecular Properties

Compound Name3-butyl-7-(5-chlorothiophen-2-yl)sulfonyl-9,9-dimethyl-3,7-diazabicyclo[3.3.1]nonane
PubChem CID3078261
Molecular FormulaC17H27ClN2O2S2
Molecular Weight391.00 g/mol
Exact Mass390.12
IUPAC Name3-butyl-7-(5-chlorothiophen-2-yl)sulfonyl-9,9-dimethyl-3,7-diazabicyclo[3.3.1]nonane
SMILESCCCCN1CC2CN(S(=O)(=O)c3ccc(Cl)s3)CC(C1)C2(C)C
InChIInChI=1S/C17H27ClN2O2S2/c1-4-5-8-19-9-13-11-20(12-14(10-19)17(13,2)3)24(21,22)16-7-6-15(18)23-16/h6-7,13-14H,4-5,8-12H2,1-3H3
InChIKeyRLXPJELSVLXTQC-UHFFFAOYSA-N
XLogP3.78
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.00
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-7-(5-chlorothiophen-2-yl)sulfonyl-9,9-dimethyl-3,7-diazabicyclo[3.3.1]nonane?
The IUPAC name of 3-butyl-7-(5-chlorothiophen-2-yl)sulfonyl-9,9-dimethyl-3,7-diazabicyclo[3.3.1]nonane (CID 3078261) is 3-butyl-7-(5-chlorothiophen-2-yl)sulfonyl-9,9-dimethyl-3,7-diazabicyclo[3.3.1]nonane.
What is the SMILES notation for 3-butyl-7-(5-chlorothiophen-2-yl)sulfonyl-9,9-dimethyl-3,7-diazabicyclo[3.3.1]nonane?
The canonical SMILES for 3-butyl-7-(5-chlorothiophen-2-yl)sulfonyl-9,9-dimethyl-3,7-diazabicyclo[3.3.1]nonane is CCCCN1CC2CN(S(=O)(=O)c3ccc(Cl)s3)CC(C1)C2(C)C.
What is the InChIKey of 3-butyl-7-(5-chlorothiophen-2-yl)sulfonyl-9,9-dimethyl-3,7-diazabicyclo[3.3.1]nonane?
The InChIKey is RLXPJELSVLXTQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27ClN2O2S2/c1-4-5-8-19-9-13-11-20(12-14(10-19)17(13,2)3)24(21,22)16-7-6-15(18)23-16/h6-7,13-14H,4-5,8-12H2,1-3H3.
What are the key properties of 3-butyl-7-(5-chlorothiophen-2-yl)sulfonyl-9,9-dimethyl-3,7-diazabicyclo[3.3.1]nonane?
3-butyl-7-(5-chlorothiophen-2-yl)sulfonyl-9,9-dimethyl-3,7-diazabicyclo[3.3.1]nonane has a molecular weight of 391.00 g/mol, XLogP of 3.78, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-7-(5-chlorothiophen-2-yl)sulfonyl-9,9-dimethyl-3,7-diazabicyclo[3.3.1]nonane is sourced from PubChem (CID 3078261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).