1-(4-butylsulfonyl-1,4-diazepan-1-yl)-3-(3-fluorophenyl)propan-1-one

C18H27FN2O3S — CID 110799511

IUPAC1-(4-butylsulfonyl-1,4-diazepan-1-yl)-3-(3-fluorophenyl)propan-1-one
SMILESCCCCS(=O)(=O)N1CCCN(C(=O)CCc2cccc(F)c2)CC1
InChIInChI=1S/C18H27FN2O3S/c1-2-3-14-25(23,24)21-11-5-10-20(12-13-21)18(22)9-8-16-6-4-7-17(19)15-16/h4,6-7,15H,2-3,5,8-14H2,1H3
InChIKeyUZAPFOHEHVPQDJ-UHFFFAOYSA-N
MW370.49 g/mol
LogP2.42
Rot. Bonds7

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

1-(4-butylsulfonyl-1,4-diazepan-1-yl)-3-(3-fluorophenyl)propan-1-one (PubChem CID 110799511) has the molecular formula C18H27FN2O3S and a molecular weight of 370.49 g/mol. Its IUPAC name is 1-(4-butylsulfonyl-1,4-diazepan-1-yl)-3-(3-fluorophenyl)propan-1-one.

Molecular Properties

Compound Name1-(4-butylsulfonyl-1,4-diazepan-1-yl)-3-(3-fluorophenyl)propan-1-one
PubChem CID110799511
Molecular FormulaC18H27FN2O3S
Molecular Weight370.49 g/mol
Exact Mass370.17
IUPAC Name1-(4-butylsulfonyl-1,4-diazepan-1-yl)-3-(3-fluorophenyl)propan-1-one
SMILESCCCCS(=O)(=O)N1CCCN(C(=O)CCc2cccc(F)c2)CC1
InChIInChI=1S/C18H27FN2O3S/c1-2-3-14-25(23,24)21-11-5-10-20(12-13-21)18(22)9-8-16-6-4-7-17(19)15-16/h4,6-7,15H,2-3,5,8-14H2,1H3
InChIKeyUZAPFOHEHVPQDJ-UHFFFAOYSA-N
XLogP2.42
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.49
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-butylsulfonyl-1,4-diazepan-1-yl)-3-(4-fluorophenyl)propan-1-one
CID 110799507
4-[3-(3-fluorophenyl)propanoyl]-N-propylpiperazine-1-sulfonamide
CID 110613992
1-(4-butylsulfonyl-1,4-diazepan-1-yl)-2-(3-methylphenyl)ethanone
CID 110799532
1-(4-ethylsulfonyl-1,4-diazepan-1-yl)-3-(3-methoxyphenyl)propan-1-one
CID 110799357
1-[4-[3-(3-fluorophenyl)propanoyl]-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one
CID 110797745
3-(3-fluorophenyl)-1-[4-(3-methylphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 110604614
(3-fluorophenyl)-(4-propylsulfonyl-1,4-diazepan-1-yl)methanone
CID 110798366
1-(4-benzoyl-1,4-diazepan-1-yl)-3-(3-fluorophenyl)propan-1-one
CID 110798188
3-(3-fluorophenyl)-1-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl]propan-1-one
CID 110670217
1-(4-butylsulfonylpiperazin-1-yl)-2-phenylethanone
CID 110364897
1-(4-butylsulfonyl-1,4-diazepan-1-yl)-2-(3,4-dimethylphenyl)ethanone
CID 110810321
(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-(3-fluorophenyl)propan-1-one?
The IUPAC name of 1-(4-butylsulfonyl-1,4-diazepan-1-yl)-3-(3-fluorophenyl)propan-1-one (CID 110799511) is 1-(4-butylsulfonyl-1,4-diazepan-1-yl)-3-(3-fluorophenyl)propan-1-one.
What is the SMILES notation for 1-(4-butylsulfonyl-1,4-diazepan-1-yl)-3-(3-fluorophenyl)propan-1-one?
The canonical SMILES for 1-(4-butylsulfonyl-1,4-diazepan-1-yl)-3-(3-fluorophenyl)propan-1-one is CCCCS(=O)(=O)N1CCCN(C(=O)CCc2cccc(F)c2)CC1.
What is the InChIKey of 1-(4-butylsulfonyl-1,4-diazepan-1-yl)-3-(3-fluorophenyl)propan-1-one?
The InChIKey is UZAPFOHEHVPQDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27FN2O3S/c1-2-3-14-25(23,24)21-11-5-10-20(12-13-21)18(22)9-8-16-6-4-7-17(19)15-16/h4,6-7,15H,2-3,5,8-14H2,1H3.
What are the key properties of 1-(4-butylsulfonyl-1,4-diazepan-1-yl)-3-(3-fluorophenyl)propan-1-one?
1-(4-butylsulfonyl-1,4-diazepan-1-yl)-3-(3-fluorophenyl)propan-1-one has a molecular weight of 370.49 g/mol, XLogP of 2.42, 7 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-(3-fluorophenyl)propan-1-one is sourced from PubChem (CID 110799511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).