2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]ethanone;hydrochloride

C20H30ClN3O3S — CID 119748135

IUPAC2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]ethanone;hydrochloride
SMILESCl.O=C(CC1CC2CCC(C1)N2)N1CCCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C20H29N3O3S.ClH/c24-20(15-16-13-17-7-8-18(14-16)21-17)22-9-4-10-23(12-11-22)27(25,26)19-5-2-1-3-6-19;/h1-3,5-6,16-18,21H,4,7-15H2;1H
InChIKeyFFQRKTDKCPZONV-UHFFFAOYSA-N
MW428.00 g/mol
LogP2.25
Rot. Bonds4

About 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]ethanone;hydrochloride

2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]ethanone;hydrochloride (PubChem CID 119748135) has the molecular formula C20H30ClN3O3S and a molecular weight of 428.00 g/mol. Its IUPAC name is 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]ethanone;hydrochloride.

Molecular Properties

Compound Name2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]ethanone;hydrochloride
PubChem CID119748135
Molecular FormulaC20H30ClN3O3S
Molecular Weight428.00 g/mol
Exact Mass427.17
IUPAC Name2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]ethanone;hydrochloride
SMILESCl.O=C(CC1CC2CCC(C1)N2)N1CCCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C20H29N3O3S.ClH/c24-20(15-16-13-17-7-8-18(14-16)21-17)22-9-4-10-23(12-11-22)27(25,26)19-5-2-1-3-6-19;/h1-3,5-6,16-18,21H,4,7-15H2;1H
InChIKeyFFQRKTDKCPZONV-UHFFFAOYSA-N
XLogP2.25
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.00
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]ethanone;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

2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(4-phenyl-1,4-diazepan-1-yl)ethanone;dihydrochloride
CID 119860795
2-amino-1-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]ethanone
CID 98781730
2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(4-benzylpiperazin-1-yl)ethanone;dihydrochloride
CID 119826752
3-amino-1-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]propan-1-one
CID 119302930
1-(4-acetyl-1,4-diazepan-1-yl)-2-(8-azabicyclo[3.2.1]octan-3-yl)ethanone
CID 79610796
1-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]-2-(methylamino)ethanone
CID 119748126
1-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]-3-methylbutan-1-one
CID 110797383
2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(4-methyl-1,4-diazepan-1-yl)ethanone
CID 79607933
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-(3-piperidin-1-ylsulfonylphenyl)acetamide
CID 119672233
2-(4-aminopiperidin-1-yl)-1-[4-(benzenesulfonyl)piperazin-1-yl]ethanone;hydrochloride
CID 119908256
4-amino-1-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]pentan-1-one;hydrochloride
CID 120561211
[4-(benzenesulfonyl)-1,4-diazepan-1-yl]-piperidin-2-ylmethanone;hydrochloride
CID 119302923

Frequently Asked Questions

What is the IUPAC name of 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]ethanone;hydrochloride?
The IUPAC name of 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]ethanone;hydrochloride (CID 119748135) is 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]ethanone;hydrochloride.
What is the SMILES notation for 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]ethanone;hydrochloride?
The canonical SMILES for 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]ethanone;hydrochloride is Cl.O=C(CC1CC2CCC(C1)N2)N1CCCN(S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]ethanone;hydrochloride?
The InChIKey is FFQRKTDKCPZONV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O3S.ClH/c24-20(15-16-13-17-7-8-18(14-16)21-17)22-9-4-10-23(12-11-22)27(25,26)19-5-2-1-3-6-19;/h1-3,5-6,16-18,21H,4,7-15H2;1H.
What are the key properties of 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]ethanone;hydrochloride?
2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]ethanone;hydrochloride has a molecular weight of 428.00 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]ethanone;hydrochloride is sourced from PubChem (CID 119748135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).