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

C13H19N3O3S — CID 65361241

IUPAC4-(2-amino-4,5-dimethylphenyl)sulfonyl-1,4-diazepan-2-one
SMILESCc1cc(N)c(S(=O)(=O)N2CCCNC(=O)C2)cc1C
InChIInChI=1S/C13H19N3O3S/c1-9-6-11(14)12(7-10(9)2)20(18,19)16-5-3-4-15-13(17)8-16/h6-7H,3-5,8,14H2,1-2H3,(H,15,17)
InChIKeyPOIRGBHWVWZVOW-UHFFFAOYSA-N
MW297.38 g/mol
LogP0.40
Rot. Bonds2

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

4-(2-amino-4,5-dimethylphenyl)sulfonyl-1,4-diazepan-2-one (PubChem CID 65361241) has the molecular formula C13H19N3O3S and a molecular weight of 297.38 g/mol. Its IUPAC name is 4-(2-amino-4,5-dimethylphenyl)sulfonyl-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-(2-amino-4,5-dimethylphenyl)sulfonyl-1,4-diazepan-2-one
PubChem CID65361241
Molecular FormulaC13H19N3O3S
Molecular Weight297.38 g/mol
Exact Mass297.11
IUPAC Name4-(2-amino-4,5-dimethylphenyl)sulfonyl-1,4-diazepan-2-one
SMILESCc1cc(N)c(S(=O)(=O)N2CCCNC(=O)C2)cc1C
InChIInChI=1S/C13H19N3O3S/c1-9-6-11(14)12(7-10(9)2)20(18,19)16-5-3-4-15-13(17)8-16/h6-7H,3-5,8,14H2,1-2H3,(H,15,17)
InChIKeyPOIRGBHWVWZVOW-UHFFFAOYSA-N
XLogP0.40
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-4,5-dimethylphenyl)sulfonyl-1,4-diazepan-2-one?
The IUPAC name of 4-(2-amino-4,5-dimethylphenyl)sulfonyl-1,4-diazepan-2-one (CID 65361241) is 4-(2-amino-4,5-dimethylphenyl)sulfonyl-1,4-diazepan-2-one.
What is the SMILES notation for 4-(2-amino-4,5-dimethylphenyl)sulfonyl-1,4-diazepan-2-one?
The canonical SMILES for 4-(2-amino-4,5-dimethylphenyl)sulfonyl-1,4-diazepan-2-one is Cc1cc(N)c(S(=O)(=O)N2CCCNC(=O)C2)cc1C.
What is the InChIKey of 4-(2-amino-4,5-dimethylphenyl)sulfonyl-1,4-diazepan-2-one?
The InChIKey is POIRGBHWVWZVOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3S/c1-9-6-11(14)12(7-10(9)2)20(18,19)16-5-3-4-15-13(17)8-16/h6-7H,3-5,8,14H2,1-2H3,(H,15,17).
What are the key properties of 4-(2-amino-4,5-dimethylphenyl)sulfonyl-1,4-diazepan-2-one?
4-(2-amino-4,5-dimethylphenyl)sulfonyl-1,4-diazepan-2-one has a molecular weight of 297.38 g/mol, XLogP of 0.40, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-4,5-dimethylphenyl)sulfonyl-1,4-diazepan-2-one is sourced from PubChem (CID 65361241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).