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

C19H23ClN2O2S — CID 120719324

IUPAC9-(4-phenylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
SMILESCl.O=S(=O)(c1ccc(-c2ccccc2)cc1)N1C2CCNCC1CC2
InChIInChI=1S/C19H22N2O2S.ClH/c22-24(23,21-17-8-9-18(21)14-20-13-12-17)19-10-6-16(7-11-19)15-4-2-1-3-5-15;/h1-7,10-11,17-18,20H,8-9,12-14H2;1H
InChIKeyXHIXDQSRAPYHCR-UHFFFAOYSA-N
MW378.93 g/mol
LogP3.29
Rot. Bonds3

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

9-(4-phenylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride (PubChem CID 120719324) has the molecular formula C19H23ClN2O2S and a molecular weight of 378.93 g/mol. Its IUPAC name is 9-(4-phenylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride.

Molecular Properties

Compound Name9-(4-phenylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
PubChem CID120719324
Molecular FormulaC19H23ClN2O2S
Molecular Weight378.93 g/mol
Exact Mass378.12
IUPAC Name9-(4-phenylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
SMILESCl.O=S(=O)(c1ccc(-c2ccccc2)cc1)N1C2CCNCC1CC2
InChIInChI=1S/C19H22N2O2S.ClH/c22-24(23,21-17-8-9-18(21)14-20-13-12-17)19-10-6-16(7-11-19)15-4-2-1-3-5-15;/h1-7,10-11,17-18,20H,8-9,12-14H2;1H
InChIKeyXHIXDQSRAPYHCR-UHFFFAOYSA-N
XLogP3.29
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.93
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

9-(4-fluorophenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 120719189
9-(4-methylsulfonylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 120719614
9-(4-ethoxyphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 120719292
methyl 4-(3,9-diazabicyclo[4.2.1]nonan-9-ylsulfonyl)benzoate;hydrochloride
CID 120719611
9-(3,4-dimethylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 120719391
9-(4-propan-2-yloxyphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 120719820
9-[4-(4-methoxyphenoxy)phenyl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 120719776
9-(6-bromonaphthalen-2-yl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 120719567
9-(2,3-dihydro-1H-inden-5-ylsulfonyl)-3,9-diazabicyclo[4.2.1]nonane
CID 120719704
9-pyridin-3-ylsulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 120719570
9-[2-(trifluoromethyl)phenyl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 120719194
9-[4-(3-methylbutoxy)phenyl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 120719126

Frequently Asked Questions

What is the IUPAC name of 9-(4-phenylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride?
The IUPAC name of 9-(4-phenylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride (CID 120719324) is 9-(4-phenylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride.
What is the SMILES notation for 9-(4-phenylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride?
The canonical SMILES for 9-(4-phenylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride is Cl.O=S(=O)(c1ccc(-c2ccccc2)cc1)N1C2CCNCC1CC2.
What is the InChIKey of 9-(4-phenylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride?
The InChIKey is XHIXDQSRAPYHCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O2S.ClH/c22-24(23,21-17-8-9-18(21)14-20-13-12-17)19-10-6-16(7-11-19)15-4-2-1-3-5-15;/h1-7,10-11,17-18,20H,8-9,12-14H2;1H.
What are the key properties of 9-(4-phenylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride?
9-(4-phenylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride has a molecular weight of 378.93 g/mol, XLogP of 3.29, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-phenylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride is sourced from PubChem (CID 120719324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).