1-(4-butylsulfonyl-1,4-diazepan-1-yl)-3-methylbutan-1-one

C14H28N2O3S — CID 110797381

IUPAC1-(4-butylsulfonyl-1,4-diazepan-1-yl)-3-methylbutan-1-one
SMILESCCCCS(=O)(=O)N1CCCN(C(=O)CC(C)C)CC1
InChIInChI=1S/C14H28N2O3S/c1-4-5-11-20(18,19)16-8-6-7-15(9-10-16)14(17)12-13(2)3/h13H,4-12H2,1-3H3
InChIKeyUHDKYDYEUHBUJO-UHFFFAOYSA-N
MW304.46 g/mol
LogP1.70
Rot. Bonds6

About 1-(4-butylsulfonyl-1,4-diazepan-1-yl)-3-methylbutan-1-one

1-(4-butylsulfonyl-1,4-diazepan-1-yl)-3-methylbutan-1-one (PubChem CID 110797381) has the molecular formula C14H28N2O3S and a molecular weight of 304.46 g/mol. Its IUPAC name is 1-(4-butylsulfonyl-1,4-diazepan-1-yl)-3-methylbutan-1-one.

Molecular Properties

Compound Name1-(4-butylsulfonyl-1,4-diazepan-1-yl)-3-methylbutan-1-one
PubChem CID110797381
Molecular FormulaC14H28N2O3S
Molecular Weight304.46 g/mol
Exact Mass304.18
IUPAC Name1-(4-butylsulfonyl-1,4-diazepan-1-yl)-3-methylbutan-1-one
SMILESCCCCS(=O)(=O)N1CCCN(C(=O)CC(C)C)CC1
InChIInChI=1S/C14H28N2O3S/c1-4-5-11-20(18,19)16-8-6-7-15(9-10-16)14(17)12-13(2)3/h13H,4-12H2,1-3H3
InChIKeyUHDKYDYEUHBUJO-UHFFFAOYSA-N
XLogP1.70
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.46
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-1-(4-methylsulfonyl-1,4-diazepan-1-yl)butan-1-one
CID 110738782
1-(4-butylsulfonylpiperazin-1-yl)propan-1-one
CID 110817146
1-[4-(bromomethylsulfonyl)piperazin-1-yl]-3-methylbutan-1-one
CID 83084266
1-butylsulfonyl-4-propylsulfonyl-1,4-diazepane
CID 110799667
1-(4-butylsulfonyl-1,4-diazepan-1-yl)-3-(4-fluorophenyl)propan-1-one
CID 110799507
1-(4-butylsulfonyl-1,4-diazepan-1-yl)-2-(4-methoxyphenyl)ethanone
CID 110359182
1-(4-butylsulfonyl-1,4-diazepan-1-yl)-2-(3,4-dimethylphenyl)ethanone
CID 110810321
1-(4-butylsulfonyl-1,4-diazepan-1-yl)-2-(3-methylphenyl)ethanone
CID 110799532
3-methyl-1-[4-(4-propylphenyl)sulfonyl-1,4-diazepan-1-yl]butan-1-one
CID 110797428
1-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]-3-methylbutan-1-one
CID 110797383
1-(4-butylsulfonyl-1,4-diazepan-1-yl)-3-(3-fluorophenyl)propan-1-one
CID 110799511
(4-butylsulfonyl-1,4-diazepan-1-yl)-(2-fluorophenyl)methanone
CID 110798349

Frequently Asked Questions

What is the IUPAC name of 1-(4-butylsulfonyl-1,4-diazepan-1-yl)-3-methylbutan-1-one?
The IUPAC name of 1-(4-butylsulfonyl-1,4-diazepan-1-yl)-3-methylbutan-1-one (CID 110797381) is 1-(4-butylsulfonyl-1,4-diazepan-1-yl)-3-methylbutan-1-one.
What is the SMILES notation for 1-(4-butylsulfonyl-1,4-diazepan-1-yl)-3-methylbutan-1-one?
The canonical SMILES for 1-(4-butylsulfonyl-1,4-diazepan-1-yl)-3-methylbutan-1-one is CCCCS(=O)(=O)N1CCCN(C(=O)CC(C)C)CC1.
What is the InChIKey of 1-(4-butylsulfonyl-1,4-diazepan-1-yl)-3-methylbutan-1-one?
The InChIKey is UHDKYDYEUHBUJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2O3S/c1-4-5-11-20(18,19)16-8-6-7-15(9-10-16)14(17)12-13(2)3/h13H,4-12H2,1-3H3.
What are the key properties of 1-(4-butylsulfonyl-1,4-diazepan-1-yl)-3-methylbutan-1-one?
1-(4-butylsulfonyl-1,4-diazepan-1-yl)-3-methylbutan-1-one has a molecular weight of 304.46 g/mol, XLogP of 1.70, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butylsulfonyl-1,4-diazepan-1-yl)-3-methylbutan-1-one is sourced from PubChem (CID 110797381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).