(4-cyclopentylsulfonylphenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride

C19H27ClN2O3S — CID 119637060

IUPAC(4-cyclopentylsulfonylphenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride
SMILESCl.O=C(c1ccc(S(=O)(=O)C2CCCC2)cc1)N1CCC2CCC(C1)N2
InChIInChI=1S/C19H26N2O3S.ClH/c22-19(21-12-11-15-7-8-16(13-21)20-15)14-5-9-18(10-6-14)25(23,24)17-3-1-2-4-17;/h5-6,9-10,15-17,20H,1-4,7-8,11-13H2;1H
InChIKeyGWJDDAWRJBVHGN-UHFFFAOYSA-N
MW398.96 g/mol
LogP2.79
Rot. Bonds3

About (4-cyclopentylsulfonylphenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride

(4-cyclopentylsulfonylphenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride (PubChem CID 119637060) has the molecular formula C19H27ClN2O3S and a molecular weight of 398.96 g/mol. Its IUPAC name is (4-cyclopentylsulfonylphenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride.

Molecular Properties

Compound Name(4-cyclopentylsulfonylphenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride
PubChem CID119637060
Molecular FormulaC19H27ClN2O3S
Molecular Weight398.96 g/mol
Exact Mass398.14
IUPAC Name(4-cyclopentylsulfonylphenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride
SMILESCl.O=C(c1ccc(S(=O)(=O)C2CCCC2)cc1)N1CCC2CCC(C1)N2
InChIInChI=1S/C19H26N2O3S.ClH/c22-19(21-12-11-15-7-8-16(13-21)20-15)14-5-9-18(10-6-14)25(23,24)17-3-1-2-4-17;/h5-6,9-10,15-17,20H,1-4,7-8,11-13H2;1H
InChIKeyGWJDDAWRJBVHGN-UHFFFAOYSA-N
XLogP2.79
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.96
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3,9-diazabicyclo[4.2.1]nonan-3-yl-(4-methylsulfonylphenyl)methanone
CID 81485611
3,9-diazabicyclo[4.2.1]nonan-3-yl-(4-fluorophenyl)methanone;hydrochloride
CID 86780037
(3R)-1-(4-cyclopentylsulfonylbenzoyl)pyrrolidine-3-carboxylic acid
CID 125134764
4-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)-N-pyridin-4-ylbenzenesulfonamide;dihydrochloride
CID 119639226
(4-cyclopentylsulfonylphenyl)-[4-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119561781
(4-fluorophenyl)-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]methanone
CID 90589559
3,9-diazabicyclo[4.2.1]nonan-3-yl-(3-piperidin-1-ylsulfonylphenyl)methanone
CID 119638414
4-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)-N-(2-methoxyethyl)benzenesulfonamide
CID 119636884
N-[4-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)phenyl]acetamide
CID 119634838
(3-chloro-4-iodophenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride
CID 119638925
(4-chlorophenyl)-[4-(4-chlorophenyl)sulfonylpiperidin-1-yl]methanone
CID 67168197
[3-(benzenesulfonylmethyl)phenyl]-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride
CID 119639320

Frequently Asked Questions

What is the IUPAC name of (4-cyclopentylsulfonylphenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride?
The IUPAC name of (4-cyclopentylsulfonylphenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride (CID 119637060) is (4-cyclopentylsulfonylphenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride.
What is the SMILES notation for (4-cyclopentylsulfonylphenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride?
The canonical SMILES for (4-cyclopentylsulfonylphenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride is Cl.O=C(c1ccc(S(=O)(=O)C2CCCC2)cc1)N1CCC2CCC(C1)N2.
What is the InChIKey of (4-cyclopentylsulfonylphenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride?
The InChIKey is GWJDDAWRJBVHGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O3S.ClH/c22-19(21-12-11-15-7-8-16(13-21)20-15)14-5-9-18(10-6-14)25(23,24)17-3-1-2-4-17;/h5-6,9-10,15-17,20H,1-4,7-8,11-13H2;1H.
What are the key properties of (4-cyclopentylsulfonylphenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride?
(4-cyclopentylsulfonylphenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride has a molecular weight of 398.96 g/mol, XLogP of 2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyclopentylsulfonylphenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride is sourced from PubChem (CID 119637060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).