4-(2-amino-4-methylsulfonylphenyl)-1-methyl-1,4-diazepan-2-one

C13H19N3O3S — CID 102888267

IUPAC4-(2-amino-4-methylsulfonylphenyl)-1-methyl-1,4-diazepan-2-one
SMILESCN1CCCN(c2ccc(S(C)(=O)=O)cc2N)CC1=O
InChIInChI=1S/C13H19N3O3S/c1-15-6-3-7-16(9-13(15)17)12-5-4-10(8-11(12)14)20(2,18)19/h4-5,8H,3,6-7,9,14H2,1-2H3
InChIKeyQKTYNKXEEWPTLG-UHFFFAOYSA-N
MW297.38 g/mol
LogP0.34
Rot. Bonds2

About 4-(2-amino-4-methylsulfonylphenyl)-1-methyl-1,4-diazepan-2-one

4-(2-amino-4-methylsulfonylphenyl)-1-methyl-1,4-diazepan-2-one (PubChem CID 102888267) has the molecular formula C13H19N3O3S and a molecular weight of 297.38 g/mol. Its IUPAC name is 4-(2-amino-4-methylsulfonylphenyl)-1-methyl-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-(2-amino-4-methylsulfonylphenyl)-1-methyl-1,4-diazepan-2-one
PubChem CID102888267
Molecular FormulaC13H19N3O3S
Molecular Weight297.38 g/mol
Exact Mass297.11
IUPAC Name4-(2-amino-4-methylsulfonylphenyl)-1-methyl-1,4-diazepan-2-one
SMILESCN1CCCN(c2ccc(S(C)(=O)=O)cc2N)CC1=O
InChIInChI=1S/C13H19N3O3S/c1-15-6-3-7-16(9-13(15)17)12-5-4-10(8-11(12)14)20(2,18)19/h4-5,8H,3,6-7,9,14H2,1-2H3
InChIKeyQKTYNKXEEWPTLG-UHFFFAOYSA-N
XLogP0.34
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-(2-amino-4-methylsulfonylphenyl)-1-methyl-1,4-diazepan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-amino-4-(4-methyl-3-oxo-1,4-diazepan-1-yl)benzoate
CID 102891853
5-methylsulfonyl-2-(1-oxo-1,4-thiazinan-4-yl)aniline
CID 54975253
5-methylsulfonyl-2-(4-propylpiperazin-1-yl)aniline
CID 43447932
2-(2-methyl-1,4-oxazepan-4-yl)-5-methylsulfonylaniline
CID 55152193
4-(2-amino-4-pyridinyl)-1-methyl-1,4-diazepan-2-one
CID 102887615
2-(3,3-difluoropyrrolidin-1-yl)-5-methylsulfonylaniline
CID 165416493
4-[5-amino-2-(trifluoromethyl)-4-pyridinyl]-1-methyl-1,4-diazepan-2-one
CID 106748146
4-(2-bromophenyl)-1-methyl-1,4-diazepan-2-one
CID 117005401
2-(2,6-dimethylmorpholin-4-yl)-5-methylsulfonylaniline
CID 43447927
1-(2-amino-4-methylsulfonylphenyl)-N-methylpiperidine-3-carboxamide
CID 103194330
4-amino-N,N-dimethyl-3-(4-methyl-3-oxo-1,4-diazepan-1-yl)benzamide
CID 102888377
4-(5-amino-3-bromoquinolin-8-yl)-1-methyl-1,4-diazepan-2-one
CID 106949702

Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-4-methylsulfonylphenyl)-1-methyl-1,4-diazepan-2-one?
The IUPAC name of 4-(2-amino-4-methylsulfonylphenyl)-1-methyl-1,4-diazepan-2-one (CID 102888267) is 4-(2-amino-4-methylsulfonylphenyl)-1-methyl-1,4-diazepan-2-one.
What is the SMILES notation for 4-(2-amino-4-methylsulfonylphenyl)-1-methyl-1,4-diazepan-2-one?
The canonical SMILES for 4-(2-amino-4-methylsulfonylphenyl)-1-methyl-1,4-diazepan-2-one is CN1CCCN(c2ccc(S(C)(=O)=O)cc2N)CC1=O.
What is the InChIKey of 4-(2-amino-4-methylsulfonylphenyl)-1-methyl-1,4-diazepan-2-one?
The InChIKey is QKTYNKXEEWPTLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3S/c1-15-6-3-7-16(9-13(15)17)12-5-4-10(8-11(12)14)20(2,18)19/h4-5,8H,3,6-7,9,14H2,1-2H3.
What are the key properties of 4-(2-amino-4-methylsulfonylphenyl)-1-methyl-1,4-diazepan-2-one?
4-(2-amino-4-methylsulfonylphenyl)-1-methyl-1,4-diazepan-2-one has a molecular weight of 297.38 g/mol, XLogP of 0.34, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-4-methylsulfonylphenyl)-1-methyl-1,4-diazepan-2-one is sourced from PubChem (CID 102888267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).