(9-amino-3-bicyclo[3.3.1]nonanyl)-(4-ethylsulfonylpiperazin-1-yl)methanone;hydrochloride

C16H30ClN3O3S — CID 120988116

IUPAC(9-amino-3-bicyclo[3.3.1]nonanyl)-(4-ethylsulfonylpiperazin-1-yl)methanone;hydrochloride
SMILESCCS(=O)(=O)N1CCN(C(=O)C2CC3CCCC(C2)C3N)CC1.Cl
InChIInChI=1S/C16H29N3O3S.ClH/c1-2-23(21,22)19-8-6-18(7-9-19)16(20)14-10-12-4-3-5-13(11-14)15(12)17;/h12-15H,2-11,17H2,1H3;1H
InChIKeyPMJBBTUIDNLBQY-UHFFFAOYSA-N
MW379.95 g/mol
LogP1.06
Rot. Bonds3

About (9-amino-3-bicyclo[3.3.1]nonanyl)-(4-ethylsulfonylpiperazin-1-yl)methanone;hydrochloride

(9-amino-3-bicyclo[3.3.1]nonanyl)-(4-ethylsulfonylpiperazin-1-yl)methanone;hydrochloride (PubChem CID 120988116) has the molecular formula C16H30ClN3O3S and a molecular weight of 379.95 g/mol. Its IUPAC name is (9-amino-3-bicyclo[3.3.1]nonanyl)-(4-ethylsulfonylpiperazin-1-yl)methanone;hydrochloride.

Molecular Properties

Compound Name(9-amino-3-bicyclo[3.3.1]nonanyl)-(4-ethylsulfonylpiperazin-1-yl)methanone;hydrochloride
PubChem CID120988116
Molecular FormulaC16H30ClN3O3S
Molecular Weight379.95 g/mol
Exact Mass379.17
IUPAC Name(9-amino-3-bicyclo[3.3.1]nonanyl)-(4-ethylsulfonylpiperazin-1-yl)methanone;hydrochloride
SMILESCCS(=O)(=O)N1CCN(C(=O)C2CC3CCCC(C2)C3N)CC1.Cl
InChIInChI=1S/C16H29N3O3S.ClH/c1-2-23(21,22)19-8-6-18(7-9-19)16(20)14-10-12-4-3-5-13(11-14)15(12)17;/h12-15H,2-11,17H2,1H3;1H
InChIKeyPMJBBTUIDNLBQY-UHFFFAOYSA-N
XLogP1.06
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.95
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (9-amino-3-bicyclo[3.3.1]nonanyl)-(4-ethylsulfonylpiperazin-1-yl)methanone;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(9-amino-3-bicyclo[3.3.1]nonanyl)-(azocan-1-yl)methanone;hydrochloride
CID 120983573
(9-amino-3-bicyclo[3.3.1]nonanyl)-(azocan-1-yl)methanone
CID 120983574
(9-amino-3-bicyclo[3.3.1]nonanyl)-(4-ethylpiperidin-1-yl)methanone
CID 120986818
ethyl 1-(9-aminobicyclo[3.3.1]nonane-3-carbonyl)piperidine-4-carboxylate
CID 120983615
(9-amino-3-bicyclo[3.3.1]nonanyl)-morpholin-4-ylmethanone;hydrochloride
CID 120983451
1-[4-(9-aminobicyclo[3.3.1]nonane-3-carbonyl)piperazin-1-yl]-2-cyclohexylethanone;hydrochloride
CID 120988357
(9-amino-3-bicyclo[3.3.1]nonanyl)-[4-(2,2-difluoroethyl)-1,4-diazepan-1-yl]methanone;hydrochloride
CID 120993815
1-[4-(1-ethylsulfonylpiperidine-4-carbonyl)piperazin-1-yl]ethanone
CID 113003863
1-[4-(9-aminobicyclo[3.3.1]nonane-3-carbonyl)piperazin-1-yl]-2-cyclohexylethanone
CID 120988358
1-[4-(9-aminobicyclo[3.3.1]nonane-3-carbonyl)piperazin-1-yl]-3-cyclopentylpropan-1-one
CID 120985208
(9-amino-3-bicyclo[3.3.1]nonanyl)-(3-propylpiperidin-1-yl)methanone
CID 120992451
(9-amino-3-bicyclo[3.3.1]nonanyl)-[2-(piperidine-1-carbonyl)-6-azaspiro[2.5]octan-6-yl]methanone;hydrochloride
CID 120993943

Frequently Asked Questions

What is the IUPAC name of (9-amino-3-bicyclo[3.3.1]nonanyl)-(4-ethylsulfonylpiperazin-1-yl)methanone;hydrochloride?
The IUPAC name of (9-amino-3-bicyclo[3.3.1]nonanyl)-(4-ethylsulfonylpiperazin-1-yl)methanone;hydrochloride (CID 120988116) is (9-amino-3-bicyclo[3.3.1]nonanyl)-(4-ethylsulfonylpiperazin-1-yl)methanone;hydrochloride.
What is the SMILES notation for (9-amino-3-bicyclo[3.3.1]nonanyl)-(4-ethylsulfonylpiperazin-1-yl)methanone;hydrochloride?
The canonical SMILES for (9-amino-3-bicyclo[3.3.1]nonanyl)-(4-ethylsulfonylpiperazin-1-yl)methanone;hydrochloride is CCS(=O)(=O)N1CCN(C(=O)C2CC3CCCC(C2)C3N)CC1.Cl.
What is the InChIKey of (9-amino-3-bicyclo[3.3.1]nonanyl)-(4-ethylsulfonylpiperazin-1-yl)methanone;hydrochloride?
The InChIKey is PMJBBTUIDNLBQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3O3S.ClH/c1-2-23(21,22)19-8-6-18(7-9-19)16(20)14-10-12-4-3-5-13(11-14)15(12)17;/h12-15H,2-11,17H2,1H3;1H.
What are the key properties of (9-amino-3-bicyclo[3.3.1]nonanyl)-(4-ethylsulfonylpiperazin-1-yl)methanone;hydrochloride?
(9-amino-3-bicyclo[3.3.1]nonanyl)-(4-ethylsulfonylpiperazin-1-yl)methanone;hydrochloride has a molecular weight of 379.95 g/mol, XLogP of 1.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9-amino-3-bicyclo[3.3.1]nonanyl)-(4-ethylsulfonylpiperazin-1-yl)methanone;hydrochloride is sourced from PubChem (CID 120988116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).