1-[2-(2,5-dimethylphenyl)sulfonylethyl]-1,4-diazepan-5-one

C15H22N2O3S — CID 71900372

IUPAC1-[2-(2,5-dimethylphenyl)sulfonylethyl]-1,4-diazepan-5-one
SMILESCc1ccc(C)c(S(=O)(=O)CCN2CCNC(=O)CC2)c1
InChIInChI=1S/C15H22N2O3S/c1-12-3-4-13(2)14(11-12)21(19,20)10-9-17-7-5-15(18)16-6-8-17/h3-4,11H,5-10H2,1-2H3,(H,16,18)
InChIKeyLNTDTNCLNZWMGY-UHFFFAOYSA-N
MW310.42 g/mol
LogP0.90
Rot. Bonds4

About 1-[2-(2,5-dimethylphenyl)sulfonylethyl]-1,4-diazepan-5-one

1-[2-(2,5-dimethylphenyl)sulfonylethyl]-1,4-diazepan-5-one (PubChem CID 71900372) has the molecular formula C15H22N2O3S and a molecular weight of 310.42 g/mol. Its IUPAC name is 1-[2-(2,5-dimethylphenyl)sulfonylethyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-[2-(2,5-dimethylphenyl)sulfonylethyl]-1,4-diazepan-5-one
PubChem CID71900372
Molecular FormulaC15H22N2O3S
Molecular Weight310.42 g/mol
Exact Mass310.14
IUPAC Name1-[2-(2,5-dimethylphenyl)sulfonylethyl]-1,4-diazepan-5-one
SMILESCc1ccc(C)c(S(=O)(=O)CCN2CCNC(=O)CC2)c1
InChIInChI=1S/C15H22N2O3S/c1-12-3-4-13(2)14(11-12)21(19,20)10-9-17-7-5-15(18)16-6-8-17/h3-4,11H,5-10H2,1-2H3,(H,16,18)
InChIKeyLNTDTNCLNZWMGY-UHFFFAOYSA-N
XLogP0.90
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(2,5-dimethylphenyl)sulfonylethyl]-4-pyridin-2-ylpiperazine
CID 17406413
1-(2,5-dimethylphenyl)sulfonyl-4-(2-methylsulfonylethyl)piperazine
CID 95753287
4-(2,5-dimethylphenyl)sulfonyl-1,4-diazepan-2-one
CID 62896508
1-[2-(tert-butylamino)ethyl]-1,4-diazepan-5-one
CID 107446478
1-(2-amino-4-methylphenyl)sulfonyl-1,4-diazepan-5-one
CID 63004972
1-[2-(3,4-dimethylphenyl)-2-oxoethyl]-1,4-diazepan-5-one
CID 63003974
1-butyl-4-(2,5-dimethylphenyl)sulfonylpiperazine
CID 52526261
2,3-dihydro-1,4-benzodioxin-3-yl-[4-[2-(2,5-dimethylphenyl)sulfonylethyl]piperazin-1-yl]methanone
CID 42914195
1-(2,5-dimethylphenyl)sulfonyl-1,4,7-triazonane
CID 175127443
1-(2,5-dimethylphenyl)sulfonylpiperazine;hydrochloride
CID 119961871
4-[3-(2,5-dimethylphenoxy)propyl]piperazin-2-one
CID 8548656
1-[2-(2,5-dimethylphenyl)sulfonylethyl]triazole-4-carboxylic acid
CID 29082324

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,5-dimethylphenyl)sulfonylethyl]-1,4-diazepan-5-one?
The IUPAC name of 1-[2-(2,5-dimethylphenyl)sulfonylethyl]-1,4-diazepan-5-one (CID 71900372) is 1-[2-(2,5-dimethylphenyl)sulfonylethyl]-1,4-diazepan-5-one.
What is the SMILES notation for 1-[2-(2,5-dimethylphenyl)sulfonylethyl]-1,4-diazepan-5-one?
The canonical SMILES for 1-[2-(2,5-dimethylphenyl)sulfonylethyl]-1,4-diazepan-5-one is Cc1ccc(C)c(S(=O)(=O)CCN2CCNC(=O)CC2)c1.
What is the InChIKey of 1-[2-(2,5-dimethylphenyl)sulfonylethyl]-1,4-diazepan-5-one?
The InChIKey is LNTDTNCLNZWMGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3S/c1-12-3-4-13(2)14(11-12)21(19,20)10-9-17-7-5-15(18)16-6-8-17/h3-4,11H,5-10H2,1-2H3,(H,16,18).
What are the key properties of 1-[2-(2,5-dimethylphenyl)sulfonylethyl]-1,4-diazepan-5-one?
1-[2-(2,5-dimethylphenyl)sulfonylethyl]-1,4-diazepan-5-one has a molecular weight of 310.42 g/mol, XLogP of 0.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,5-dimethylphenyl)sulfonylethyl]-1,4-diazepan-5-one is sourced from PubChem (CID 71900372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).