4-amino-1-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]pentan-1-one;hydrochloride

C16H26ClN3O3S — CID 120561211

IUPAC4-amino-1-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]pentan-1-one;hydrochloride
SMILESCC(N)CCC(=O)N1CCCN(S(=O)(=O)c2ccccc2)CC1.Cl
InChIInChI=1S/C16H25N3O3S.ClH/c1-14(17)8-9-16(20)18-10-5-11-19(13-12-18)23(21,22)15-6-3-2-4-7-15;/h2-4,6-7,14H,5,8-13,17H2,1H3;1H
InChIKeyMZIJUUUFXQLHKZ-UHFFFAOYSA-N
MW375.92 g/mol
LogP1.46
Rot. Bonds5

About 4-amino-1-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]pentan-1-one;hydrochloride

4-amino-1-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]pentan-1-one;hydrochloride (PubChem CID 120561211) has the molecular formula C16H26ClN3O3S and a molecular weight of 375.92 g/mol. Its IUPAC name is 4-amino-1-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]pentan-1-one;hydrochloride.

Molecular Properties

Compound Name4-amino-1-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]pentan-1-one;hydrochloride
PubChem CID120561211
Molecular FormulaC16H26ClN3O3S
Molecular Weight375.92 g/mol
Exact Mass375.14
IUPAC Name4-amino-1-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]pentan-1-one;hydrochloride
SMILESCC(N)CCC(=O)N1CCCN(S(=O)(=O)c2ccccc2)CC1.Cl
InChIInChI=1S/C16H25N3O3S.ClH/c1-14(17)8-9-16(20)18-10-5-11-19(13-12-18)23(21,22)15-6-3-2-4-7-15;/h2-4,6-7,14H,5,8-13,17H2,1H3;1H
InChIKeyMZIJUUUFXQLHKZ-UHFFFAOYSA-N
XLogP1.46
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.92
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-amino-1-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]pentan-1-one;hydrochloride with MolForge

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Related Compounds

3-amino-1-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]propan-1-one
CID 119302930
1-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]-3-methylbutan-1-one
CID 110797383
2-amino-1-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]ethanone
CID 98781730
1-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]-2-(methylamino)ethanone
CID 119748126
4-amino-1-(4-phenyl-1,4-diazepan-1-yl)pentan-1-one;dihydrochloride
CID 120564928
3-amino-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]butan-1-one;hydrochloride
CID 119696008
1-[4-(benzenesulfonyl)piperazin-1-yl]-4-(3,5-dimethylpiperidin-1-yl)butane-1,4-dione
CID 42910150
4-(benzenesulfonyl)-N-propan-2-yl-1,4-diazepane-1-carboxamide
CID 110811945
1-[4-(4-propan-2-ylphenyl)sulfonyl-1,4-diazepan-1-yl]butan-1-one
CID 110796726
1-[4-(benzenesulfonyl)piperazin-1-yl]-4-(methylamino)butan-1-one;hydrochloride
CID 119678284
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-methylsulfanylethanone
CID 26865936
7-amino-1-[4-(benzenesulfonyl)piperazin-1-yl]heptan-1-one
CID 119678275

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]pentan-1-one;hydrochloride?
The IUPAC name of 4-amino-1-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]pentan-1-one;hydrochloride (CID 120561211) is 4-amino-1-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]pentan-1-one;hydrochloride.
What is the SMILES notation for 4-amino-1-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]pentan-1-one;hydrochloride?
The canonical SMILES for 4-amino-1-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]pentan-1-one;hydrochloride is CC(N)CCC(=O)N1CCCN(S(=O)(=O)c2ccccc2)CC1.Cl.
What is the InChIKey of 4-amino-1-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]pentan-1-one;hydrochloride?
The InChIKey is MZIJUUUFXQLHKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O3S.ClH/c1-14(17)8-9-16(20)18-10-5-11-19(13-12-18)23(21,22)15-6-3-2-4-7-15;/h2-4,6-7,14H,5,8-13,17H2,1H3;1H.
What are the key properties of 4-amino-1-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]pentan-1-one;hydrochloride?
4-amino-1-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]pentan-1-one;hydrochloride has a molecular weight of 375.92 g/mol, XLogP of 1.46, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]pentan-1-one;hydrochloride is sourced from PubChem (CID 120561211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).