1-[4-(4-ethoxyphenyl)sulfonyl-1,4-diazepan-1-yl]butan-1-one

C17H26N2O4S — CID 110796761

IUPAC1-[4-(4-ethoxyphenyl)sulfonyl-1,4-diazepan-1-yl]butan-1-one
SMILESCCCC(=O)N1CCCN(S(=O)(=O)c2ccc(OCC)cc2)CC1
InChIInChI=1S/C17H26N2O4S/c1-3-6-17(20)18-11-5-12-19(14-13-18)24(21,22)16-9-7-15(8-10-16)23-4-2/h7-10H,3-6,11-14H2,1-2H3
InChIKeyHODQOSKEIYWEBR-UHFFFAOYSA-N
MW354.47 g/mol
LogP2.11
Rot. Bonds6

About 1-[4-(4-ethoxyphenyl)sulfonyl-1,4-diazepan-1-yl]butan-1-one

1-[4-(4-ethoxyphenyl)sulfonyl-1,4-diazepan-1-yl]butan-1-one (PubChem CID 110796761) has the molecular formula C17H26N2O4S and a molecular weight of 354.47 g/mol. Its IUPAC name is 1-[4-(4-ethoxyphenyl)sulfonyl-1,4-diazepan-1-yl]butan-1-one.

Molecular Properties

Compound Name1-[4-(4-ethoxyphenyl)sulfonyl-1,4-diazepan-1-yl]butan-1-one
PubChem CID110796761
Molecular FormulaC17H26N2O4S
Molecular Weight354.47 g/mol
Exact Mass354.16
IUPAC Name1-[4-(4-ethoxyphenyl)sulfonyl-1,4-diazepan-1-yl]butan-1-one
SMILESCCCC(=O)N1CCCN(S(=O)(=O)c2ccc(OCC)cc2)CC1
InChIInChI=1S/C17H26N2O4S/c1-3-6-17(20)18-11-5-12-19(14-13-18)24(21,22)16-9-7-15(8-10-16)23-4-2/h7-10H,3-6,11-14H2,1-2H3
InChIKeyHODQOSKEIYWEBR-UHFFFAOYSA-N
XLogP2.11
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.47
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 78780224
1-[4-(4-propan-2-ylphenyl)sulfonyl-1,4-diazepan-1-yl]butan-1-one
CID 110796726
3-(4-chlorophenoxy)-1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 55704533
3-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-3-oxopropanenitrile
CID 108567475
(4-ethoxyphenyl)-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]methanone
CID 9496560
1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-2-(4-fluorophenoxy)ethanone
CID 4822189
2-(4-ethoxyphenoxy)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 4820535
1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 2664078
1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]pentan-1-one
CID 110797246
cyclobutyl-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]methanone
CID 2664075
1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-3-naphthalen-2-ylpropan-1-one
CID 55854604
1-[4-(4-fluoro-3-methylphenyl)sulfonyl-1,4-diazepan-1-yl]butan-1-one
CID 110796728

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-ethoxyphenyl)sulfonyl-1,4-diazepan-1-yl]butan-1-one?
The IUPAC name of 1-[4-(4-ethoxyphenyl)sulfonyl-1,4-diazepan-1-yl]butan-1-one (CID 110796761) is 1-[4-(4-ethoxyphenyl)sulfonyl-1,4-diazepan-1-yl]butan-1-one.
What is the SMILES notation for 1-[4-(4-ethoxyphenyl)sulfonyl-1,4-diazepan-1-yl]butan-1-one?
The canonical SMILES for 1-[4-(4-ethoxyphenyl)sulfonyl-1,4-diazepan-1-yl]butan-1-one is CCCC(=O)N1CCCN(S(=O)(=O)c2ccc(OCC)cc2)CC1.
What is the InChIKey of 1-[4-(4-ethoxyphenyl)sulfonyl-1,4-diazepan-1-yl]butan-1-one?
The InChIKey is HODQOSKEIYWEBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O4S/c1-3-6-17(20)18-11-5-12-19(14-13-18)24(21,22)16-9-7-15(8-10-16)23-4-2/h7-10H,3-6,11-14H2,1-2H3.
What are the key properties of 1-[4-(4-ethoxyphenyl)sulfonyl-1,4-diazepan-1-yl]butan-1-one?
1-[4-(4-ethoxyphenyl)sulfonyl-1,4-diazepan-1-yl]butan-1-one has a molecular weight of 354.47 g/mol, XLogP of 2.11, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-ethoxyphenyl)sulfonyl-1,4-diazepan-1-yl]butan-1-one is sourced from PubChem (CID 110796761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).