3-[5-chloro-2-(1-methoxypropan-2-yloxy)phenyl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane

C17H25ClN2O4S — CID 120711824

IUPAC3-[5-chloro-2-(1-methoxypropan-2-yloxy)phenyl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane
SMILESCOCC(C)Oc1ccc(Cl)cc1S(=O)(=O)N1CCC2CCC(C1)N2
InChIInChI=1S/C17H25ClN2O4S/c1-12(11-23-2)24-16-6-3-13(18)9-17(16)25(21,22)20-8-7-14-4-5-15(10-20)19-14/h3,6,9,12,14-15,19H,4-5,7-8,10-11H2,1-2H3
InChIKeyKMOPAJWKYRQXLF-UHFFFAOYSA-N
MW388.92 g/mol
LogP2.27
Rot. Bonds6

About 3-[5-chloro-2-(1-methoxypropan-2-yloxy)phenyl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane

3-[5-chloro-2-(1-methoxypropan-2-yloxy)phenyl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane (PubChem CID 120711824) has the molecular formula C17H25ClN2O4S and a molecular weight of 388.92 g/mol. Its IUPAC name is 3-[5-chloro-2-(1-methoxypropan-2-yloxy)phenyl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane.

Molecular Properties

Compound Name3-[5-chloro-2-(1-methoxypropan-2-yloxy)phenyl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane
PubChem CID120711824
Molecular FormulaC17H25ClN2O4S
Molecular Weight388.92 g/mol
Exact Mass388.12
IUPAC Name3-[5-chloro-2-(1-methoxypropan-2-yloxy)phenyl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane
SMILESCOCC(C)Oc1ccc(Cl)cc1S(=O)(=O)N1CCC2CCC(C1)N2
InChIInChI=1S/C17H25ClN2O4S/c1-12(11-23-2)24-16-6-3-13(18)9-17(16)25(21,22)20-8-7-14-4-5-15(10-20)19-14/h3,6,9,12,14-15,19H,4-5,7-8,10-11H2,1-2H3
InChIKeyKMOPAJWKYRQXLF-UHFFFAOYSA-N
XLogP2.27
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.92
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[5-chloro-2-(1-methoxypropan-2-yloxy)phenyl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane with MolForge

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Related Compounds

1-[1-[5-chloro-2-(1-methoxypropan-2-yloxy)phenyl]sulfonylpiperidin-3-yl]ethanamine;hydrochloride
CID 120710914
1-[5-chloro-2-(1-methoxypropan-2-yloxy)phenyl]sulfonyl-2,3-dimethylpiperazine
CID 120726028
methyl 4-chloro-2-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)benzoate;hydrochloride
CID 119989643
3-(2,5-dichloro-4-methoxyphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 119989439
N-(4-aminobutyl)-5-chloro-2-(1-methoxypropan-2-yloxy)benzenesulfonamide
CID 120713446
(3R)-1-(5-chloro-2-methoxyphenyl)sulfonyl-N-[(2R)-1-methoxypropan-2-yl]piperidine-3-carboxamide
CID 7457807
3-(2,4,6-trichlorophenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 115314141
3-(4-fluoro-3-methoxyphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 120711818
5-chloro-N-[2-(ethylamino)ethyl]-2-(1-methoxypropan-2-yloxy)benzenesulfonamide
CID 120708878
5-chloro-2-pentan-2-yloxybenzenesulfonyl chloride
CID 107889750
(3R)-3-tert-butylsulfonyl-1-(5-chloro-2-methoxyphenyl)sulfonylpyrrolidine
CID 97427292
(3S)-1-(5-chloro-2-ethoxyphenyl)sulfonyl-N-[(2S)-1-methoxypropan-2-yl]piperidine-3-carboxamide
CID 9003840

Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-2-(1-methoxypropan-2-yloxy)phenyl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane?
The IUPAC name of 3-[5-chloro-2-(1-methoxypropan-2-yloxy)phenyl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane (CID 120711824) is 3-[5-chloro-2-(1-methoxypropan-2-yloxy)phenyl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane.
What is the SMILES notation for 3-[5-chloro-2-(1-methoxypropan-2-yloxy)phenyl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane?
The canonical SMILES for 3-[5-chloro-2-(1-methoxypropan-2-yloxy)phenyl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane is COCC(C)Oc1ccc(Cl)cc1S(=O)(=O)N1CCC2CCC(C1)N2.
What is the InChIKey of 3-[5-chloro-2-(1-methoxypropan-2-yloxy)phenyl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane?
The InChIKey is KMOPAJWKYRQXLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClN2O4S/c1-12(11-23-2)24-16-6-3-13(18)9-17(16)25(21,22)20-8-7-14-4-5-15(10-20)19-14/h3,6,9,12,14-15,19H,4-5,7-8,10-11H2,1-2H3.
What are the key properties of 3-[5-chloro-2-(1-methoxypropan-2-yloxy)phenyl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane?
3-[5-chloro-2-(1-methoxypropan-2-yloxy)phenyl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane has a molecular weight of 388.92 g/mol, XLogP of 2.27, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-2-(1-methoxypropan-2-yloxy)phenyl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane is sourced from PubChem (CID 120711824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).