4-(2,5-dimethylphenyl)sulfonyl-1,4-diazepan-2-one

C13H18N2O3S — CID 62896508

IUPAC4-(2,5-dimethylphenyl)sulfonyl-1,4-diazepan-2-one
SMILESCc1ccc(C)c(S(=O)(=O)N2CCCNC(=O)C2)c1
InChIInChI=1S/C13H18N2O3S/c1-10-4-5-11(2)12(8-10)19(17,18)15-7-3-6-14-13(16)9-15/h4-5,8H,3,6-7,9H2,1-2H3,(H,14,16)
InChIKeyPJZQQICLAWEMEU-UHFFFAOYSA-N
MW282.36 g/mol
LogP0.81
Rot. Bonds2

About 4-(2,5-dimethylphenyl)sulfonyl-1,4-diazepan-2-one

4-(2,5-dimethylphenyl)sulfonyl-1,4-diazepan-2-one (PubChem CID 62896508) has the molecular formula C13H18N2O3S and a molecular weight of 282.36 g/mol. Its IUPAC name is 4-(2,5-dimethylphenyl)sulfonyl-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-(2,5-dimethylphenyl)sulfonyl-1,4-diazepan-2-one
PubChem CID62896508
Molecular FormulaC13H18N2O3S
Molecular Weight282.36 g/mol
Exact Mass282.10
IUPAC Name4-(2,5-dimethylphenyl)sulfonyl-1,4-diazepan-2-one
SMILESCc1ccc(C)c(S(=O)(=O)N2CCCNC(=O)C2)c1
InChIInChI=1S/C13H18N2O3S/c1-10-4-5-11(2)12(8-10)19(17,18)15-7-3-6-14-13(16)9-15/h4-5,8H,3,6-7,9H2,1-2H3,(H,14,16)
InChIKeyPJZQQICLAWEMEU-UHFFFAOYSA-N
XLogP0.81
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2,4,6-trimethylphenyl)sulfonyl-1,4-diazepan-2-one
CID 62896505
4-(2-amino-4,5-dimethylphenyl)sulfonyl-1,4-diazepan-2-one
CID 65361241
1-(2,5-dimethylphenyl)sulfonylpiperazine;hydrochloride
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1-(2,5-dimethylphenyl)sulfonyl-1,4,7-triazonane
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1-(2,5-dimethylphenyl)sulfonyl-4-methylpiperidin-4-ol
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(3S,4R)-1-(2,5-dimethylphenyl)sulfonylpyrrolidine-3,4-diol
CID 71683265
4-[2-(2,5-dimethylphenyl)sulfanyl-5-nitrosophenyl]sulfonylpiperazin-2-one
CID 89020248
(2R,6S)-4-(2,5-dimethylphenyl)sulfonyl-2,6-dimethylmorpholine
CID 7510211
1-(2,5-dimethylphenyl)sulfonyl-4,4-difluoropiperidine
CID 139027359
(2S,6S)-4-(2,5-dimethylphenyl)sulfonyl-2,6-dimethylmorpholine
CID 7510214
4-(4-iodophenyl)sulfonyl-1,4-diazepan-2-one
CID 62898004

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dimethylphenyl)sulfonyl-1,4-diazepan-2-one?
The IUPAC name of 4-(2,5-dimethylphenyl)sulfonyl-1,4-diazepan-2-one (CID 62896508) is 4-(2,5-dimethylphenyl)sulfonyl-1,4-diazepan-2-one.
What is the SMILES notation for 4-(2,5-dimethylphenyl)sulfonyl-1,4-diazepan-2-one?
The canonical SMILES for 4-(2,5-dimethylphenyl)sulfonyl-1,4-diazepan-2-one is Cc1ccc(C)c(S(=O)(=O)N2CCCNC(=O)C2)c1.
What is the InChIKey of 4-(2,5-dimethylphenyl)sulfonyl-1,4-diazepan-2-one?
The InChIKey is PJZQQICLAWEMEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3S/c1-10-4-5-11(2)12(8-10)19(17,18)15-7-3-6-14-13(16)9-15/h4-5,8H,3,6-7,9H2,1-2H3,(H,14,16).
What are the key properties of 4-(2,5-dimethylphenyl)sulfonyl-1,4-diazepan-2-one?
4-(2,5-dimethylphenyl)sulfonyl-1,4-diazepan-2-one has a molecular weight of 282.36 g/mol, XLogP of 0.81, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dimethylphenyl)sulfonyl-1,4-diazepan-2-one is sourced from PubChem (CID 62896508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).