9-(6-bromonaphthalen-2-yl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride

C17H20BrClN2O2S — CID 120719567

IUPAC9-(6-bromonaphthalen-2-yl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
SMILESCl.O=S(=O)(c1ccc2cc(Br)ccc2c1)N1C2CCNCC1CC2
InChIInChI=1S/C17H19BrN2O2S.ClH/c18-14-3-1-13-10-17(6-2-12(13)9-14)23(21,22)20-15-4-5-16(20)11-19-8-7-15;/h1-3,6,9-10,15-16,19H,4-5,7-8,11H2;1H
InChIKeyGKRRVCYCJNCQSW-UHFFFAOYSA-N
MW431.78 g/mol
LogP3.54
Rot. Bonds2

About 9-(6-bromonaphthalen-2-yl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride

9-(6-bromonaphthalen-2-yl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride (PubChem CID 120719567) has the molecular formula C17H20BrClN2O2S and a molecular weight of 431.78 g/mol. Its IUPAC name is 9-(6-bromonaphthalen-2-yl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride.

Molecular Properties

Compound Name9-(6-bromonaphthalen-2-yl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
PubChem CID120719567
Molecular FormulaC17H20BrClN2O2S
Molecular Weight431.78 g/mol
Exact Mass430.01
IUPAC Name9-(6-bromonaphthalen-2-yl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
SMILESCl.O=S(=O)(c1ccc2cc(Br)ccc2c1)N1C2CCNCC1CC2
InChIInChI=1S/C17H19BrN2O2S.ClH/c18-14-3-1-13-10-17(6-2-12(13)9-14)23(21,22)20-15-4-5-16(20)11-19-8-7-15;/h1-3,6,9-10,15-16,19H,4-5,7-8,11H2;1H
InChIKeyGKRRVCYCJNCQSW-UHFFFAOYSA-N
XLogP3.54
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.78
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

9-(3,4-dimethylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 120719391
9-(5-bromo-2-methylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 120719113
9-(4-fluorophenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 120719189
9-(4-phenylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 120719324
9-(2,3-dihydro-1H-inden-5-ylsulfonyl)-3,9-diazabicyclo[4.2.1]nonane
CID 120719704
9-(4-methylsulfonylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 120719614
9-[4-(4-methoxyphenoxy)phenyl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 120719776
6-bromo-N-methyl-N-pyrrolidin-3-ylnaphthalene-2-sulfonamide;hydrochloride
CID 120709882
9-(4-ethoxyphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 120719292
9-(3-chloro-4-methylsulfanylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 120719441
9-(4-propan-2-yloxyphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 120719820
9-(2-bromo-4-chlorophenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 120719146

Frequently Asked Questions

What is the IUPAC name of 9-(6-bromonaphthalen-2-yl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride?
The IUPAC name of 9-(6-bromonaphthalen-2-yl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride (CID 120719567) is 9-(6-bromonaphthalen-2-yl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride.
What is the SMILES notation for 9-(6-bromonaphthalen-2-yl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride?
The canonical SMILES for 9-(6-bromonaphthalen-2-yl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride is Cl.O=S(=O)(c1ccc2cc(Br)ccc2c1)N1C2CCNCC1CC2.
What is the InChIKey of 9-(6-bromonaphthalen-2-yl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride?
The InChIKey is GKRRVCYCJNCQSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN2O2S.ClH/c18-14-3-1-13-10-17(6-2-12(13)9-14)23(21,22)20-15-4-5-16(20)11-19-8-7-15;/h1-3,6,9-10,15-16,19H,4-5,7-8,11H2;1H.
What are the key properties of 9-(6-bromonaphthalen-2-yl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride?
9-(6-bromonaphthalen-2-yl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride has a molecular weight of 431.78 g/mol, XLogP of 3.54, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(6-bromonaphthalen-2-yl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride is sourced from PubChem (CID 120719567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).