1-(2-amino-3,6-dimethylphenyl)sulfonyl-1,4-diazepan-5-one

C13H19N3O3S — CID 103171468

IUPAC1-(2-amino-3,6-dimethylphenyl)sulfonyl-1,4-diazepan-5-one
SMILESCc1ccc(C)c(S(=O)(=O)N2CCNC(=O)CC2)c1N
InChIInChI=1S/C13H19N3O3S/c1-9-3-4-10(2)13(12(9)14)20(18,19)16-7-5-11(17)15-6-8-16/h3-4H,5-8,14H2,1-2H3,(H,15,17)
InChIKeyIEEZEVUEQQEMQM-UHFFFAOYSA-N
MW297.38 g/mol
LogP0.40
Rot. Bonds2

About 1-(2-amino-3,6-dimethylphenyl)sulfonyl-1,4-diazepan-5-one

1-(2-amino-3,6-dimethylphenyl)sulfonyl-1,4-diazepan-5-one (PubChem CID 103171468) has the molecular formula C13H19N3O3S and a molecular weight of 297.38 g/mol. Its IUPAC name is 1-(2-amino-3,6-dimethylphenyl)sulfonyl-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-(2-amino-3,6-dimethylphenyl)sulfonyl-1,4-diazepan-5-one
PubChem CID103171468
Molecular FormulaC13H19N3O3S
Molecular Weight297.38 g/mol
Exact Mass297.11
IUPAC Name1-(2-amino-3,6-dimethylphenyl)sulfonyl-1,4-diazepan-5-one
SMILESCc1ccc(C)c(S(=O)(=O)N2CCNC(=O)CC2)c1N
InChIInChI=1S/C13H19N3O3S/c1-9-3-4-10(2)13(12(9)14)20(18,19)16-7-5-11(17)15-6-8-16/h3-4H,5-8,14H2,1-2H3,(H,15,17)
InChIKeyIEEZEVUEQQEMQM-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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Related Compounds

1-(2-chloro-6-methylphenyl)sulfonyl-1,4-diazepan-5-one
CID 154738616
1-(4-fluoro-2,6-dimethylphenyl)sulfonyl-1,4-diazepan-5-one
CID 107327121
1-(2-amino-4-methylphenyl)sulfonyl-1,4-diazepan-5-one
CID 63004972
1-(2,6-difluorophenyl)sulfonyl-1,4-diazepan-5-one
CID 60703321
1-(4-bromo-2-methylphenyl)sulfonyl-1,4-diazepan-5-one
CID 131963610
1-(4-fluoro-2-methylphenyl)sulfonyl-1,4-diazepan-5-one
CID 30668162
1-(2-amino-3,6-dimethylphenyl)sulfonyl-N,N-dimethylpiperidin-4-amine
CID 103171174
1-(2-methoxy-4,5-dimethylphenyl)sulfonyl-1,4-diazepan-5-one
CID 110727945
3-methyl-4-[(5-oxo-1,4-diazepan-1-yl)sulfonyl]benzenecarbothioamide
CID 106998164
1-(2-amino-3,6-dimethylphenyl)sulfonyl-3-methylpyrrolidin-3-ol
CID 103355133
1-(2-amino-3,6-dimethylphenyl)sulfonyl-4-methylazepan-4-ol
CID 107403545
1-(5-amino-2-methoxyphenyl)sulfonyl-1,4-diazepan-5-one
CID 62056952

Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-3,6-dimethylphenyl)sulfonyl-1,4-diazepan-5-one?
The IUPAC name of 1-(2-amino-3,6-dimethylphenyl)sulfonyl-1,4-diazepan-5-one (CID 103171468) is 1-(2-amino-3,6-dimethylphenyl)sulfonyl-1,4-diazepan-5-one.
What is the SMILES notation for 1-(2-amino-3,6-dimethylphenyl)sulfonyl-1,4-diazepan-5-one?
The canonical SMILES for 1-(2-amino-3,6-dimethylphenyl)sulfonyl-1,4-diazepan-5-one is Cc1ccc(C)c(S(=O)(=O)N2CCNC(=O)CC2)c1N.
What is the InChIKey of 1-(2-amino-3,6-dimethylphenyl)sulfonyl-1,4-diazepan-5-one?
The InChIKey is IEEZEVUEQQEMQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3S/c1-9-3-4-10(2)13(12(9)14)20(18,19)16-7-5-11(17)15-6-8-16/h3-4H,5-8,14H2,1-2H3,(H,15,17).
What are the key properties of 1-(2-amino-3,6-dimethylphenyl)sulfonyl-1,4-diazepan-5-one?
1-(2-amino-3,6-dimethylphenyl)sulfonyl-1,4-diazepan-5-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 1-(2-amino-3,6-dimethylphenyl)sulfonyl-1,4-diazepan-5-one is sourced from PubChem (CID 103171468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).