1-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one

C16H24N2O3S — CID 110797764

IUPAC1-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1CCCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C16H24N2O3S/c1-16(2,3)15(19)17-10-7-11-18(13-12-17)22(20,21)14-8-5-4-6-9-14/h4-6,8-9H,7,10-13H2,1-3H3
InChIKeyNVCYKPVINXYPAF-UHFFFAOYSA-N
MW324.45 g/mol
LogP1.96
Rot. Bonds2

About 1-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one

1-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one (PubChem CID 110797764) has the molecular formula C16H24N2O3S and a molecular weight of 324.45 g/mol. Its IUPAC name is 1-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one
PubChem CID110797764
Molecular FormulaC16H24N2O3S
Molecular Weight324.45 g/mol
Exact Mass324.15
IUPAC Name1-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1CCCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C16H24N2O3S/c1-16(2,3)15(19)17-10-7-11-18(13-12-17)22(20,21)14-8-5-4-6-9-14/h4-6,8-9H,7,10-13H2,1-3H3
InChIKeyNVCYKPVINXYPAF-UHFFFAOYSA-N
XLogP1.96
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.45
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one
CID 51248346
1-[4-(3-acetylphenyl)sulfonyl-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one
CID 110797800
1-[4-(3-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one
CID 110797804
methyl 4-(benzenesulfonyl)-1,4-diazepane-1-carboxylate
CID 60575119
1-(4-benzylsulfonyl-1,4-diazepan-1-yl)-2,2-dimethylpropan-1-one
CID 110797784
3-amino-1-[4-(benzenesulfonyl)piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 119678301
4-(benzenesulfonyl)-N-propan-2-yl-1,4-diazepane-1-carboxamide
CID 110811945
1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-2,2-dimethylpropan-1-one
CID 17191308
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
1-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]-3-methylbutan-1-one
CID 110797383
3-amino-1-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]propan-1-one
CID 119302930

Frequently Asked Questions

What is the IUPAC name of 1-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one (CID 110797764) is 1-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)N1CCCN(S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of 1-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one?
The InChIKey is NVCYKPVINXYPAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3S/c1-16(2,3)15(19)17-10-7-11-18(13-12-17)22(20,21)14-8-5-4-6-9-14/h4-6,8-9H,7,10-13H2,1-3H3.
What are the key properties of 1-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one?
1-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one has a molecular weight of 324.45 g/mol, XLogP of 1.96, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 110797764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).