2-phenoxy-1-(4-propylsulfonyl-1,4-diazepan-1-yl)ethanone

C16H24N2O4S — CID 110798756

IUPAC2-phenoxy-1-(4-propylsulfonyl-1,4-diazepan-1-yl)ethanone
SMILESCCCS(=O)(=O)N1CCCN(C(=O)COc2ccccc2)CC1
InChIInChI=1S/C16H24N2O4S/c1-2-13-23(20,21)18-10-6-9-17(11-12-18)16(19)14-22-15-7-4-3-5-8-15/h3-5,7-8H,2,6,9-14H2,1H3
InChIKeyFBKGLRKWQCMVFB-UHFFFAOYSA-N
MW340.44 g/mol
LogP1.34
Rot. Bonds6

About 2-phenoxy-1-(4-propylsulfonyl-1,4-diazepan-1-yl)ethanone

2-phenoxy-1-(4-propylsulfonyl-1,4-diazepan-1-yl)ethanone (PubChem CID 110798756) has the molecular formula C16H24N2O4S and a molecular weight of 340.44 g/mol. Its IUPAC name is 2-phenoxy-1-(4-propylsulfonyl-1,4-diazepan-1-yl)ethanone.

Molecular Properties

Compound Name2-phenoxy-1-(4-propylsulfonyl-1,4-diazepan-1-yl)ethanone
PubChem CID110798756
Molecular FormulaC16H24N2O4S
Molecular Weight340.44 g/mol
Exact Mass340.15
IUPAC Name2-phenoxy-1-(4-propylsulfonyl-1,4-diazepan-1-yl)ethanone
SMILESCCCS(=O)(=O)N1CCCN(C(=O)COc2ccccc2)CC1
InChIInChI=1S/C16H24N2O4S/c1-2-13-23(20,21)18-10-6-9-17(11-12-18)16(19)14-22-15-7-4-3-5-8-15/h3-5,7-8H,2,6,9-14H2,1H3
InChIKeyFBKGLRKWQCMVFB-UHFFFAOYSA-N
XLogP1.34
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.44
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-chlorophenoxy)-1-(4-propylsulfonyl-1,4-diazepan-1-yl)ethanone
CID 110798767
3-phenoxy-1-(4-propylsulfonyl-1,4-diazepan-1-yl)propan-1-one
CID 110798776
2-(4-methoxyphenoxy)-1-(4-propylsulfonylpiperazin-1-yl)ethanone
CID 1151700
2-(4-ethylphenoxy)-1-(4-ethylsulfonylpiperazin-1-yl)ethanone;1-(4-ethylsulfonylpiperazin-1-yl)-2-(3-methylphenoxy)ethanone;tris(1-(4-ethylsulfonylpiperazin-1-yl)-2-(4-methylphenoxy)ethanone);bis(2-(4-methylphenoxy)-1-(4-propylsulfonylpiperazin-1-yl)ethanone);2-phenoxy-1-(4-propylsulfonylpiperazin-1-yl)ethanone
CID 159017557
1-(4-ethylsulfonyl-1,4-diazepan-1-yl)-4-phenoxybutan-1-one
CID 110810028
phenyl-(4-propylsulfonyl-1,4-diazepan-1-yl)methanone
CID 110798192
1-(aziridin-1-yl)-2-phenoxyethanone
CID 3053844
3,3-dimethyl-1-[4-(2-phenoxyacetyl)-1,4-diazepan-1-yl]butan-1-one
CID 110798749
N-[2-oxo-2-(4-propylsulfonyl-1,4-diazepan-1-yl)ethyl]benzamide
CID 110810200
1-(azetidin-1-yl)-2-(4-phenoxyphenoxy)ethanone
CID 47018240
2-(2-methoxyethoxy)-1-[4-(2-phenoxyacetyl)-1,4-diazepan-1-yl]ethanone
CID 108547727
1-[4-[2-(4-ethoxyphenoxy)acetyl]-1,4-diazepan-1-yl]-3-phenoxypropan-1-one
CID 108547509

Frequently Asked Questions

What is the IUPAC name of 2-phenoxy-1-(4-propylsulfonyl-1,4-diazepan-1-yl)ethanone?
The IUPAC name of 2-phenoxy-1-(4-propylsulfonyl-1,4-diazepan-1-yl)ethanone (CID 110798756) is 2-phenoxy-1-(4-propylsulfonyl-1,4-diazepan-1-yl)ethanone.
What is the SMILES notation for 2-phenoxy-1-(4-propylsulfonyl-1,4-diazepan-1-yl)ethanone?
The canonical SMILES for 2-phenoxy-1-(4-propylsulfonyl-1,4-diazepan-1-yl)ethanone is CCCS(=O)(=O)N1CCCN(C(=O)COc2ccccc2)CC1.
What is the InChIKey of 2-phenoxy-1-(4-propylsulfonyl-1,4-diazepan-1-yl)ethanone?
The InChIKey is FBKGLRKWQCMVFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O4S/c1-2-13-23(20,21)18-10-6-9-17(11-12-18)16(19)14-22-15-7-4-3-5-8-15/h3-5,7-8H,2,6,9-14H2,1H3.
What are the key properties of 2-phenoxy-1-(4-propylsulfonyl-1,4-diazepan-1-yl)ethanone?
2-phenoxy-1-(4-propylsulfonyl-1,4-diazepan-1-yl)ethanone has a molecular weight of 340.44 g/mol, XLogP of 1.34, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenoxy-1-(4-propylsulfonyl-1,4-diazepan-1-yl)ethanone is sourced from PubChem (CID 110798756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).