2-amino-1-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]ethanone

C13H19N3O3S — CID 98781730

IUPAC2-amino-1-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]ethanone
SMILESNCC(=O)N1CCCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C13H19N3O3S/c14-11-13(17)15-7-4-8-16(10-9-15)20(18,19)12-5-2-1-3-6-12/h1-3,5-6H,4,7-11,14H2
InChIKeyVLVGLPONCGVUMX-UHFFFAOYSA-N
MW297.38 g/mol
LogP-0.13
Rot. Bonds3

About 2-amino-1-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]ethanone

2-amino-1-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]ethanone (PubChem CID 98781730) has the molecular formula C13H19N3O3S and a molecular weight of 297.38 g/mol. Its IUPAC name is 2-amino-1-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name2-amino-1-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]ethanone
PubChem CID98781730
Molecular FormulaC13H19N3O3S
Molecular Weight297.38 g/mol
Exact Mass297.11
IUPAC Name2-amino-1-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]ethanone
SMILESNCC(=O)N1CCCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C13H19N3O3S/c14-11-13(17)15-7-4-8-16(10-9-15)20(18,19)12-5-2-1-3-6-12/h1-3,5-6H,4,7-11,14H2
InChIKeyVLVGLPONCGVUMX-UHFFFAOYSA-N
XLogP-0.13
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 5-0.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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]-2-(methylamino)ethanone
CID 119748126
1-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]-3-methylbutan-1-one
CID 110797383
4-amino-1-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]pentan-1-one;hydrochloride
CID 120561211
2-amino-1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 119265370
(1-aminocyclohexyl)-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]methanone
CID 119302953
2-amino-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone;hydrochloride
CID 119265301
7-amino-1-[4-(benzenesulfonyl)piperazin-1-yl]heptan-1-one
CID 119678275
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-methylsulfanylethanone
CID 26865936
1-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one
CID 110797764
methyl 4-(benzenesulfonyl)-1,4-diazepane-1-carboxylate
CID 60575119
2-amino-1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,4-diazepan-1-yl]ethanone;hydrochloride
CID 119311225

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 2-amino-1-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]ethanone (CID 98781730) is 2-amino-1-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 2-amino-1-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 2-amino-1-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]ethanone is NCC(=O)N1CCCN(S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of 2-amino-1-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]ethanone?
The InChIKey is VLVGLPONCGVUMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3S/c14-11-13(17)15-7-4-8-16(10-9-15)20(18,19)12-5-2-1-3-6-12/h1-3,5-6H,4,7-11,14H2.
What are the key properties of 2-amino-1-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]ethanone?
2-amino-1-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]ethanone has a molecular weight of 297.38 g/mol, XLogP of -0.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 98781730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).