3-amino-1-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]propan-1-one

C14H21N3O3S — CID 119302930

IUPAC3-amino-1-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]propan-1-one
SMILESNCCC(=O)N1CCCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C14H21N3O3S/c15-8-7-14(18)16-9-4-10-17(12-11-16)21(19,20)13-5-2-1-3-6-13/h1-3,5-6H,4,7-12,15H2
InChIKeyOAAZEZLEUREQRP-UHFFFAOYSA-N
MW311.41 g/mol
LogP0.26
Rot. Bonds4

About 3-amino-1-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]propan-1-one

3-amino-1-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]propan-1-one (PubChem CID 119302930) has the molecular formula C14H21N3O3S and a molecular weight of 311.41 g/mol. Its IUPAC name is 3-amino-1-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]propan-1-one.

Molecular Properties

Compound Name3-amino-1-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]propan-1-one
PubChem CID119302930
Molecular FormulaC14H21N3O3S
Molecular Weight311.41 g/mol
Exact Mass311.13
IUPAC Name3-amino-1-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]propan-1-one
SMILESNCCC(=O)N1CCCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C14H21N3O3S/c15-8-7-14(18)16-9-4-10-17(12-11-16)21(19,20)13-5-2-1-3-6-13/h1-3,5-6H,4,7-12,15H2
InChIKeyOAAZEZLEUREQRP-UHFFFAOYSA-N
XLogP0.26
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 50.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-1-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]ethanone
CID 98781730
7-amino-1-[4-(benzenesulfonyl)piperazin-1-yl]heptan-1-one
CID 119678275
4-amino-1-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]pentan-1-one;hydrochloride
CID 120561211
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
3-amino-1-[4-(4-cyclohexylphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 119269998
3-(2-aminophenyl)-1-[4-(benzenesulfonyl)piperazin-1-yl]propan-1-one
CID 120608007
(1-aminocyclohexyl)-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]methanone
CID 119302953
1-[4-(benzenesulfonyl)piperazin-1-yl]-4-(3,5-dimethylpiperidin-1-yl)butane-1,4-dione
CID 42910150
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-methylsulfanylethanone
CID 26865936
methyl 4-(benzenesulfonyl)-1,4-diazepane-1-carboxylate
CID 60575119
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(2-fluorophenyl)ethanone
CID 4213467

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]propan-1-one?
The IUPAC name of 3-amino-1-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]propan-1-one (CID 119302930) is 3-amino-1-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]propan-1-one.
What is the SMILES notation for 3-amino-1-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]propan-1-one?
The canonical SMILES for 3-amino-1-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]propan-1-one is NCCC(=O)N1CCCN(S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of 3-amino-1-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]propan-1-one?
The InChIKey is OAAZEZLEUREQRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3S/c15-8-7-14(18)16-9-4-10-17(12-11-16)21(19,20)13-5-2-1-3-6-13/h1-3,5-6H,4,7-12,15H2.
What are the key properties of 3-amino-1-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]propan-1-one?
3-amino-1-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]propan-1-one has a molecular weight of 311.41 g/mol, XLogP of 0.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]propan-1-one is sourced from PubChem (CID 119302930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).