9-[2-(difluoromethoxy)phenyl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride

C14H19ClF2N2O3S — CID 120719757

IUPAC9-[2-(difluoromethoxy)phenyl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
SMILESCl.O=S(=O)(c1ccccc1OC(F)F)N1C2CCNCC1CC2
InChIInChI=1S/C14H18F2N2O3S.ClH/c15-14(16)21-12-3-1-2-4-13(12)22(19,20)18-10-5-6-11(18)9-17-8-7-10;/h1-4,10-11,14,17H,5-9H2;1H
InChIKeyMOLOTZVBRLELQK-UHFFFAOYSA-N
MW368.83 g/mol
LogP2.22
Rot. Bonds4

About 9-[2-(difluoromethoxy)phenyl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride

9-[2-(difluoromethoxy)phenyl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride (PubChem CID 120719757) has the molecular formula C14H19ClF2N2O3S and a molecular weight of 368.83 g/mol. Its IUPAC name is 9-[2-(difluoromethoxy)phenyl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride.

Molecular Properties

Compound Name9-[2-(difluoromethoxy)phenyl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
PubChem CID120719757
Molecular FormulaC14H19ClF2N2O3S
Molecular Weight368.83 g/mol
Exact Mass368.08
IUPAC Name9-[2-(difluoromethoxy)phenyl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
SMILESCl.O=S(=O)(c1ccccc1OC(F)F)N1C2CCNCC1CC2
InChIInChI=1S/C14H18F2N2O3S.ClH/c15-14(16)21-12-3-1-2-4-13(12)22(19,20)18-10-5-6-11(18)9-17-8-7-10;/h1-4,10-11,14,17H,5-9H2;1H
InChIKeyMOLOTZVBRLELQK-UHFFFAOYSA-N
XLogP2.22
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.83
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-[2-(difluoromethoxy)phenyl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride?
The IUPAC name of 9-[2-(difluoromethoxy)phenyl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride (CID 120719757) is 9-[2-(difluoromethoxy)phenyl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride.
What is the SMILES notation for 9-[2-(difluoromethoxy)phenyl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride?
The canonical SMILES for 9-[2-(difluoromethoxy)phenyl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride is Cl.O=S(=O)(c1ccccc1OC(F)F)N1C2CCNCC1CC2.
What is the InChIKey of 9-[2-(difluoromethoxy)phenyl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride?
The InChIKey is MOLOTZVBRLELQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F2N2O3S.ClH/c15-14(16)21-12-3-1-2-4-13(12)22(19,20)18-10-5-6-11(18)9-17-8-7-10;/h1-4,10-11,14,17H,5-9H2;1H.
What are the key properties of 9-[2-(difluoromethoxy)phenyl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride?
9-[2-(difluoromethoxy)phenyl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride has a molecular weight of 368.83 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-(difluoromethoxy)phenyl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride is sourced from PubChem (CID 120719757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).