3-phenoxy-1-(4-propylsulfonyl-1,4-diazepan-1-yl)propan-1-one

C17H26N2O4S — CID 110798776

IUPAC3-phenoxy-1-(4-propylsulfonyl-1,4-diazepan-1-yl)propan-1-one
SMILESCCCS(=O)(=O)N1CCCN(C(=O)CCOc2ccccc2)CC1
InChIInChI=1S/C17H26N2O4S/c1-2-15-24(21,22)19-11-6-10-18(12-13-19)17(20)9-14-23-16-7-4-3-5-8-16/h3-5,7-8H,2,6,9-15H2,1H3
InChIKeyHYVSBBHZTUKJBY-UHFFFAOYSA-N
MW354.47 g/mol
LogP1.73
Rot. Bonds7

About 3-phenoxy-1-(4-propylsulfonyl-1,4-diazepan-1-yl)propan-1-one

3-phenoxy-1-(4-propylsulfonyl-1,4-diazepan-1-yl)propan-1-one (PubChem CID 110798776) has the molecular formula C17H26N2O4S and a molecular weight of 354.47 g/mol. Its IUPAC name is 3-phenoxy-1-(4-propylsulfonyl-1,4-diazepan-1-yl)propan-1-one.

Molecular Properties

Compound Name3-phenoxy-1-(4-propylsulfonyl-1,4-diazepan-1-yl)propan-1-one
PubChem CID110798776
Molecular FormulaC17H26N2O4S
Molecular Weight354.47 g/mol
Exact Mass354.16
IUPAC Name3-phenoxy-1-(4-propylsulfonyl-1,4-diazepan-1-yl)propan-1-one
SMILESCCCS(=O)(=O)N1CCCN(C(=O)CCOc2ccccc2)CC1
InChIInChI=1S/C17H26N2O4S/c1-2-15-24(21,22)19-11-6-10-18(12-13-19)17(20)9-14-23-16-7-4-3-5-8-16/h3-5,7-8H,2,6,9-15H2,1H3
InChIKeyHYVSBBHZTUKJBY-UHFFFAOYSA-N
XLogP1.73
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.47
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-phenoxy-1-(4-propylsulfonyl-1,4-diazepan-1-yl)ethanone
CID 110798756
1-(4-ethylsulfonyl-1,4-diazepan-1-yl)-4-phenoxybutan-1-one
CID 110810028
4-(3-phenoxypropanoyl)piperazine-1-sulfonamide
CID 61129937
3-phenoxy-1-(4-propanoylpiperazin-1-yl)propan-1-one
CID 110817115
2-(4-chlorophenoxy)-1-(4-propylsulfonyl-1,4-diazepan-1-yl)ethanone
CID 110798767
phenyl-(4-propylsulfonyl-1,4-diazepan-1-yl)methanone
CID 110798192
1-[4-[2-(4-ethoxyphenoxy)acetyl]-1,4-diazepan-1-yl]-3-phenoxypropan-1-one
CID 108547509
N-[2-oxo-2-(4-propylsulfonyl-1,4-diazepan-1-yl)ethyl]benzamide
CID 110810200
1-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]-3-phenoxypropan-1-one
CID 108569435
3-phenoxy-1-[4-[2-(4-propylphenoxy)acetyl]-1,4-diazepan-1-yl]propan-1-one
CID 108546674
1-(4-benzylsulfonylpiperazin-1-yl)-3-(3-methylphenoxy)propan-1-one
CID 9298614
4-phenoxy-1-[4-(3-phenoxypropanoyl)piperazin-1-yl]butan-1-one
CID 108536243

Frequently Asked Questions

What is the IUPAC name of 3-phenoxy-1-(4-propylsulfonyl-1,4-diazepan-1-yl)propan-1-one?
The IUPAC name of 3-phenoxy-1-(4-propylsulfonyl-1,4-diazepan-1-yl)propan-1-one (CID 110798776) is 3-phenoxy-1-(4-propylsulfonyl-1,4-diazepan-1-yl)propan-1-one.
What is the SMILES notation for 3-phenoxy-1-(4-propylsulfonyl-1,4-diazepan-1-yl)propan-1-one?
The canonical SMILES for 3-phenoxy-1-(4-propylsulfonyl-1,4-diazepan-1-yl)propan-1-one is CCCS(=O)(=O)N1CCCN(C(=O)CCOc2ccccc2)CC1.
What is the InChIKey of 3-phenoxy-1-(4-propylsulfonyl-1,4-diazepan-1-yl)propan-1-one?
The InChIKey is HYVSBBHZTUKJBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O4S/c1-2-15-24(21,22)19-11-6-10-18(12-13-19)17(20)9-14-23-16-7-4-3-5-8-16/h3-5,7-8H,2,6,9-15H2,1H3.
What are the key properties of 3-phenoxy-1-(4-propylsulfonyl-1,4-diazepan-1-yl)propan-1-one?
3-phenoxy-1-(4-propylsulfonyl-1,4-diazepan-1-yl)propan-1-one has a molecular weight of 354.47 g/mol, XLogP of 1.73, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenoxy-1-(4-propylsulfonyl-1,4-diazepan-1-yl)propan-1-one is sourced from PubChem (CID 110798776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).