2-tert-butyl-6-(3,9-diazabicyclo[4.2.1]nonan-9-ylsulfonyl)-1,3-benzothiazole;hydrochloride

C18H26ClN3O2S2 — CID 120719372

IUPAC2-tert-butyl-6-(3,9-diazabicyclo[4.2.1]nonan-9-ylsulfonyl)-1,3-benzothiazole;hydrochloride
SMILESCC(C)(C)c1nc2ccc(S(=O)(=O)N3C4CCNCC3CC4)cc2s1.Cl
InChIInChI=1S/C18H25N3O2S2.ClH/c1-18(2,3)17-20-15-7-6-14(10-16(15)24-17)25(22,23)21-12-4-5-13(21)11-19-9-8-12;/h6-7,10,12-13,19H,4-5,8-9,11H2,1-3H3;1H
InChIKeyRRVYOKWVVCAMEF-UHFFFAOYSA-N
MW416.01 g/mol
LogP3.53
Rot. Bonds2

About 2-tert-butyl-6-(3,9-diazabicyclo[4.2.1]nonan-9-ylsulfonyl)-1,3-benzothiazole;hydrochloride

2-tert-butyl-6-(3,9-diazabicyclo[4.2.1]nonan-9-ylsulfonyl)-1,3-benzothiazole;hydrochloride (PubChem CID 120719372) has the molecular formula C18H26ClN3O2S2 and a molecular weight of 416.01 g/mol. Its IUPAC name is 2-tert-butyl-6-(3,9-diazabicyclo[4.2.1]nonan-9-ylsulfonyl)-1,3-benzothiazole;hydrochloride.

Molecular Properties

Compound Name2-tert-butyl-6-(3,9-diazabicyclo[4.2.1]nonan-9-ylsulfonyl)-1,3-benzothiazole;hydrochloride
PubChem CID120719372
Molecular FormulaC18H26ClN3O2S2
Molecular Weight416.01 g/mol
Exact Mass415.12
IUPAC Name2-tert-butyl-6-(3,9-diazabicyclo[4.2.1]nonan-9-ylsulfonyl)-1,3-benzothiazole;hydrochloride
SMILESCC(C)(C)c1nc2ccc(S(=O)(=O)N3C4CCNCC3CC4)cc2s1.Cl
InChIInChI=1S/C18H25N3O2S2.ClH/c1-18(2,3)17-20-15-7-6-14(10-16(15)24-17)25(22,23)21-12-4-5-13(21)11-19-9-8-12;/h6-7,10,12-13,19H,4-5,8-9,11H2,1-3H3;1H
InChIKeyRRVYOKWVVCAMEF-UHFFFAOYSA-N
XLogP3.53
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.01
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-tert-butyl-6-(3,9-diazabicyclo[4.2.1]nonan-9-ylsulfonyl)-1,3-benzothiazole;hydrochloride with MolForge

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Related Compounds

1-[1-[(2-tert-butyl-1,3-benzothiazol-6-yl)sulfonyl]piperidin-4-yl]-N-methylmethanamine;hydrochloride
CID 119978362
9-(3,4-dimethylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 120719391
1-[1-[(2-tert-butyl-1,3-benzothiazol-6-yl)sulfonyl]piperidin-4-yl]ethanamine
CID 119974932
[1-[(2-tert-butyl-1,3-benzothiazol-6-yl)sulfonyl]pyrrolidin-3-yl]methanamine
CID 119972101
9-(4-phenylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 120719324
9-(6-bromonaphthalen-2-yl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 120719567
9-(4-methylsulfonylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 120719614
9-(3-propan-2-ylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 120719778
9-(4-fluorophenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 120719189
2-tert-butyl-6-piperidin-3-yl-1,3-benzothiazole
CID 117439012
9-(3-chloro-4-methylsulfanylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 120719441
9-(2,3-dihydro-1H-inden-5-ylsulfonyl)-3,9-diazabicyclo[4.2.1]nonane
CID 120719704

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-(3,9-diazabicyclo[4.2.1]nonan-9-ylsulfonyl)-1,3-benzothiazole;hydrochloride?
The IUPAC name of 2-tert-butyl-6-(3,9-diazabicyclo[4.2.1]nonan-9-ylsulfonyl)-1,3-benzothiazole;hydrochloride (CID 120719372) is 2-tert-butyl-6-(3,9-diazabicyclo[4.2.1]nonan-9-ylsulfonyl)-1,3-benzothiazole;hydrochloride.
What is the SMILES notation for 2-tert-butyl-6-(3,9-diazabicyclo[4.2.1]nonan-9-ylsulfonyl)-1,3-benzothiazole;hydrochloride?
The canonical SMILES for 2-tert-butyl-6-(3,9-diazabicyclo[4.2.1]nonan-9-ylsulfonyl)-1,3-benzothiazole;hydrochloride is CC(C)(C)c1nc2ccc(S(=O)(=O)N3C4CCNCC3CC4)cc2s1.Cl.
What is the InChIKey of 2-tert-butyl-6-(3,9-diazabicyclo[4.2.1]nonan-9-ylsulfonyl)-1,3-benzothiazole;hydrochloride?
The InChIKey is RRVYOKWVVCAMEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O2S2.ClH/c1-18(2,3)17-20-15-7-6-14(10-16(15)24-17)25(22,23)21-12-4-5-13(21)11-19-9-8-12;/h6-7,10,12-13,19H,4-5,8-9,11H2,1-3H3;1H.
What are the key properties of 2-tert-butyl-6-(3,9-diazabicyclo[4.2.1]nonan-9-ylsulfonyl)-1,3-benzothiazole;hydrochloride?
2-tert-butyl-6-(3,9-diazabicyclo[4.2.1]nonan-9-ylsulfonyl)-1,3-benzothiazole;hydrochloride has a molecular weight of 416.01 g/mol, XLogP of 3.53, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-(3,9-diazabicyclo[4.2.1]nonan-9-ylsulfonyl)-1,3-benzothiazole;hydrochloride is sourced from PubChem (CID 120719372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).