1-[4-[(E)-2-(4-methylphenyl)ethenyl]sulfonyl-1,4-diazepan-1-yl]butan-1-one

C18H26N2O3S — CID 47068802

IUPAC1-[4-[(E)-2-(4-methylphenyl)ethenyl]sulfonyl-1,4-diazepan-1-yl]butan-1-one
SMILESCCCC(=O)N1CCCN(S(=O)(=O)/C=C/c2ccc(C)cc2)CC1
InChIInChI=1S/C18H26N2O3S/c1-3-5-18(21)19-11-4-12-20(14-13-19)24(22,23)15-10-17-8-6-16(2)7-9-17/h6-10,15H,3-5,11-14H2,1-2H3/b15-10+
InChIKeyUVOYASZLHDRYOH-XNTDXEJSSA-N
MW350.48 g/mol
LogP2.63
Rot. Bonds5

About 1-[4-[(E)-2-(4-methylphenyl)ethenyl]sulfonyl-1,4-diazepan-1-yl]butan-1-one

1-[4-[(E)-2-(4-methylphenyl)ethenyl]sulfonyl-1,4-diazepan-1-yl]butan-1-one (PubChem CID 47068802) has the molecular formula C18H26N2O3S and a molecular weight of 350.48 g/mol. Its IUPAC name is 1-[4-[(E)-2-(4-methylphenyl)ethenyl]sulfonyl-1,4-diazepan-1-yl]butan-1-one.

Molecular Properties

Compound Name1-[4-[(E)-2-(4-methylphenyl)ethenyl]sulfonyl-1,4-diazepan-1-yl]butan-1-one
PubChem CID47068802
Molecular FormulaC18H26N2O3S
Molecular Weight350.48 g/mol
Exact Mass350.17
IUPAC Name1-[4-[(E)-2-(4-methylphenyl)ethenyl]sulfonyl-1,4-diazepan-1-yl]butan-1-one
SMILESCCCC(=O)N1CCCN(S(=O)(=O)/C=C/c2ccc(C)cc2)CC1
InChIInChI=1S/C18H26N2O3S/c1-3-5-18(21)19-11-4-12-20(14-13-19)24(22,23)15-10-17-8-6-16(2)7-9-17/h6-10,15H,3-5,11-14H2,1-2H3/b15-10+
InChIKeyUVOYASZLHDRYOH-XNTDXEJSSA-N
XLogP2.63
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.48
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[4-[(E)-2-(4-methylphenyl)ethenyl]sulfonyl-1,4-diazepan-1-yl]butan-1-one with MolForge

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Related Compounds

ethyl 4-[(E)-2-phenylethenyl]sulfonylpiperazine-1-carboxylate
CID 737563
1-[4-(4-fluoro-3-methylphenyl)sulfonyl-1,4-diazepan-1-yl]butan-1-one
CID 110796728
2-ethoxy-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethanone
CID 9496780
1-[4-(3-methylphenyl)sulfonyl-1,4-diazepan-1-yl]pentan-1-one
CID 110797265
1-[(E)-2-(4-methylphenyl)ethenyl]sulfonyl-4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepane
CID 86266983
3-(2-methylphenoxy)-1-[4-(2-phenylethenylsulfonyl)piperazin-1-yl]propan-1-one
CID 4795383
1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 110817309
1-[4-(4-propan-2-ylphenyl)sulfonyl-1,4-diazepan-1-yl]butan-1-one
CID 110796726
2-(2,4-dimethylphenyl)sulfanyl-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethanone
CID 75460100
1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]pentan-1-one
CID 17191316
3-(3,5-dimethylpyrazol-1-yl)-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]propan-1-one
CID 55503664
1-[4-(4-ethoxyphenyl)sulfonyl-1,4-diazepan-1-yl]butan-1-one
CID 110796761

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(E)-2-(4-methylphenyl)ethenyl]sulfonyl-1,4-diazepan-1-yl]butan-1-one?
The IUPAC name of 1-[4-[(E)-2-(4-methylphenyl)ethenyl]sulfonyl-1,4-diazepan-1-yl]butan-1-one (CID 47068802) is 1-[4-[(E)-2-(4-methylphenyl)ethenyl]sulfonyl-1,4-diazepan-1-yl]butan-1-one.
What is the SMILES notation for 1-[4-[(E)-2-(4-methylphenyl)ethenyl]sulfonyl-1,4-diazepan-1-yl]butan-1-one?
The canonical SMILES for 1-[4-[(E)-2-(4-methylphenyl)ethenyl]sulfonyl-1,4-diazepan-1-yl]butan-1-one is CCCC(=O)N1CCCN(S(=O)(=O)/C=C/c2ccc(C)cc2)CC1.
What is the InChIKey of 1-[4-[(E)-2-(4-methylphenyl)ethenyl]sulfonyl-1,4-diazepan-1-yl]butan-1-one?
The InChIKey is UVOYASZLHDRYOH-XNTDXEJSSA-N. The full InChI is InChI=1S/C18H26N2O3S/c1-3-5-18(21)19-11-4-12-20(14-13-19)24(22,23)15-10-17-8-6-16(2)7-9-17/h6-10,15H,3-5,11-14H2,1-2H3/b15-10+.
What are the key properties of 1-[4-[(E)-2-(4-methylphenyl)ethenyl]sulfonyl-1,4-diazepan-1-yl]butan-1-one?
1-[4-[(E)-2-(4-methylphenyl)ethenyl]sulfonyl-1,4-diazepan-1-yl]butan-1-one has a molecular weight of 350.48 g/mol, XLogP of 2.63, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(E)-2-(4-methylphenyl)ethenyl]sulfonyl-1,4-diazepan-1-yl]butan-1-one is sourced from PubChem (CID 47068802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).