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

C14H21N3O3S — CID 119748126

IUPAC1-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]-2-(methylamino)ethanone
SMILESCNCC(=O)N1CCCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C14H21N3O3S/c1-15-12-14(18)16-8-5-9-17(11-10-16)21(19,20)13-6-3-2-4-7-13/h2-4,6-7,15H,5,8-12H2,1H3
InChIKeyDOHYXGGYGMSITO-UHFFFAOYSA-N
MW311.41 g/mol
LogP0.13
Rot. Bonds4

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

1-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]-2-(methylamino)ethanone (PubChem CID 119748126) has the molecular formula C14H21N3O3S and a molecular weight of 311.41 g/mol. Its IUPAC name is 1-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]-2-(methylamino)ethanone.

Molecular Properties

Compound Name1-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]-2-(methylamino)ethanone
PubChem CID119748126
Molecular FormulaC14H21N3O3S
Molecular Weight311.41 g/mol
Exact Mass311.13
IUPAC Name1-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]-2-(methylamino)ethanone
SMILESCNCC(=O)N1CCCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C14H21N3O3S/c1-15-12-14(18)16-8-5-9-17(11-10-16)21(19,20)13-6-3-2-4-7-13/h2-4,6-7,15H,5,8-12H2,1H3
InChIKeyDOHYXGGYGMSITO-UHFFFAOYSA-N
XLogP0.13
TPSA69.72 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 ≤ 50.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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
3-amino-1-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]propan-1-one
CID 119302930
4-(benzenesulfonyl)-N-propan-2-yl-1,4-diazepane-1-carboxamide
CID 110811945
methyl 4-(benzenesulfonyl)-1,4-diazepane-1-carboxylate
CID 60575119
4-amino-1-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]pentan-1-one;hydrochloride
CID 120561211
1-[4-(benzenesulfonyl)piperazin-1-yl]-4-(methylamino)butan-1-one;hydrochloride
CID 119678284
1-[4-(4-cyclohexylphenyl)sulfonylpiperazin-1-yl]-2-(methylamino)ethanone
CID 119687160
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-methylsulfanylethanone
CID 26865936
2-(methylamino)-1-[4-(4-propylphenyl)sulfonylpiperazin-1-yl]ethanone;hydrochloride
CID 119686738
1-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one
CID 110797764
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[[(1R)-2-methyl-1-phenylpropyl]amino]ethanone
CID 9132302

Frequently Asked Questions

What is the IUPAC name of 1-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]-2-(methylamino)ethanone?
The IUPAC name of 1-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]-2-(methylamino)ethanone (CID 119748126) is 1-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]-2-(methylamino)ethanone.
What is the SMILES notation for 1-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]-2-(methylamino)ethanone?
The canonical SMILES for 1-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]-2-(methylamino)ethanone is CNCC(=O)N1CCCN(S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of 1-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]-2-(methylamino)ethanone?
The InChIKey is DOHYXGGYGMSITO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3S/c1-15-12-14(18)16-8-5-9-17(11-10-16)21(19,20)13-6-3-2-4-7-13/h2-4,6-7,15H,5,8-12H2,1H3.
What are the key properties of 1-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]-2-(methylamino)ethanone?
1-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]-2-(methylamino)ethanone has a molecular weight of 311.41 g/mol, XLogP of 0.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]-2-(methylamino)ethanone is sourced from PubChem (CID 119748126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).