9-[4-(3-methylbutoxy)phenyl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride

C18H29ClN2O3S — CID 120719126

IUPAC9-[4-(3-methylbutoxy)phenyl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
SMILESCC(C)CCOc1ccc(S(=O)(=O)N2C3CCNCC2CC3)cc1.Cl
InChIInChI=1S/C18H28N2O3S.ClH/c1-14(2)10-12-23-17-5-7-18(8-6-17)24(21,22)20-15-3-4-16(20)13-19-11-9-15;/h5-8,14-16,19H,3-4,9-13H2,1-2H3;1H
InChIKeyIVXKYMLUNAIPMI-UHFFFAOYSA-N
MW388.96 g/mol
LogP3.05
Rot. Bonds6

About 9-[4-(3-methylbutoxy)phenyl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride

9-[4-(3-methylbutoxy)phenyl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride (PubChem CID 120719126) has the molecular formula C18H29ClN2O3S and a molecular weight of 388.96 g/mol. Its IUPAC name is 9-[4-(3-methylbutoxy)phenyl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride.

Molecular Properties

Compound Name9-[4-(3-methylbutoxy)phenyl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
PubChem CID120719126
Molecular FormulaC18H29ClN2O3S
Molecular Weight388.96 g/mol
Exact Mass388.16
IUPAC Name9-[4-(3-methylbutoxy)phenyl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
SMILESCC(C)CCOc1ccc(S(=O)(=O)N2C3CCNCC2CC3)cc1.Cl
InChIInChI=1S/C18H28N2O3S.ClH/c1-14(2)10-12-23-17-5-7-18(8-6-17)24(21,22)20-15-3-4-16(20)13-19-11-9-15;/h5-8,14-16,19H,3-4,9-13H2,1-2H3;1H
InChIKeyIVXKYMLUNAIPMI-UHFFFAOYSA-N
XLogP3.05
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.96
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-[4-(3-methylbutoxy)phenyl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride?
The IUPAC name of 9-[4-(3-methylbutoxy)phenyl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride (CID 120719126) is 9-[4-(3-methylbutoxy)phenyl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride.
What is the SMILES notation for 9-[4-(3-methylbutoxy)phenyl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride?
The canonical SMILES for 9-[4-(3-methylbutoxy)phenyl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride is CC(C)CCOc1ccc(S(=O)(=O)N2C3CCNCC2CC3)cc1.Cl.
What is the InChIKey of 9-[4-(3-methylbutoxy)phenyl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride?
The InChIKey is IVXKYMLUNAIPMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O3S.ClH/c1-14(2)10-12-23-17-5-7-18(8-6-17)24(21,22)20-15-3-4-16(20)13-19-11-9-15;/h5-8,14-16,19H,3-4,9-13H2,1-2H3;1H.
What are the key properties of 9-[4-(3-methylbutoxy)phenyl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride?
9-[4-(3-methylbutoxy)phenyl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride has a molecular weight of 388.96 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-(3-methylbutoxy)phenyl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride is sourced from PubChem (CID 120719126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).