1-(2-methoxy-5-methylphenyl)sulfonyl-1,4-diazepane-2,5-dione

C13H16N2O5S — CID 151664784

IUPAC1-(2-methoxy-5-methylphenyl)sulfonyl-1,4-diazepane-2,5-dione
SMILESCOc1ccc(C)cc1S(=O)(=O)N1CCC(=O)NCC1=O
InChIInChI=1S/C13H16N2O5S/c1-9-3-4-10(20-2)11(7-9)21(18,19)15-6-5-12(16)14-8-13(15)17/h3-4,7H,5-6,8H2,1-2H3,(H,14,16)
InChIKeyQXHBGESEOSEIOM-UHFFFAOYSA-N
MW312.35 g/mol
LogP0.04
Rot. Bonds3

About 1-(2-methoxy-5-methylphenyl)sulfonyl-1,4-diazepane-2,5-dione

1-(2-methoxy-5-methylphenyl)sulfonyl-1,4-diazepane-2,5-dione (PubChem CID 151664784) has the molecular formula C13H16N2O5S and a molecular weight of 312.35 g/mol. Its IUPAC name is 1-(2-methoxy-5-methylphenyl)sulfonyl-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name1-(2-methoxy-5-methylphenyl)sulfonyl-1,4-diazepane-2,5-dione
PubChem CID151664784
Molecular FormulaC13H16N2O5S
Molecular Weight312.35 g/mol
Exact Mass312.08
IUPAC Name1-(2-methoxy-5-methylphenyl)sulfonyl-1,4-diazepane-2,5-dione
SMILESCOc1ccc(C)cc1S(=O)(=O)N1CCC(=O)NCC1=O
InChIInChI=1S/C13H16N2O5S/c1-9-3-4-10(20-2)11(7-9)21(18,19)15-6-5-12(16)14-8-13(15)17/h3-4,7H,5-6,8H2,1-2H3,(H,14,16)
InChIKeyQXHBGESEOSEIOM-UHFFFAOYSA-N
XLogP0.04
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 50.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-(2-methoxy-5-methylphenyl)sulfonyl-1,4-diazepane-2,5-dione 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

1,4-bis[(2-methoxy-5-methylphenyl)sulfonyl]piperazine
CID 1125110
4-(2-methoxy-5-methylphenyl)sulfonylpiperazine-2,6-dione
CID 66085376
1-(2-methoxy-5-methylphenyl)sulfonyl-4-methylpiperazine
CID 746471
4-methoxy-1-(2-methoxy-5-methylphenyl)sulfonyl-2,3-dihydroindole-6-carboxamide
CID 141166293
1-(2-methoxy-5-methylphenyl)sulfonyl-6-pyrrolidin-1-yl-2,3-dihydroindole
CID 110315931
6-[(5-chloro-2-methoxyphenyl)methylidene]-4-(2-methoxy-5-methylphenyl)sulfonyl-1,4-diazepane-2,5-dione
CID 66934914
3,3-difluoro-1-(2-methoxy-5-methylphenyl)sulfonylazetidine
CID 167493621
1-(2-methoxy-5-methylphenyl)sulfonyl-6-nitro-2,3-dihydroindole
CID 110287385
1-(5-amino-2-methoxyphenyl)sulfonyl-1,4-diazepan-5-one
CID 62056952
1-(2-methoxy-5-methylphenyl)sulfonyl-5-methyl-1,4-diazepane
CID 82252101
1-(2-methoxy-5-methylphenyl)sulfonyl-4-phenylpiperazine
CID 775526
6-methoxy-2-(2-methoxy-5-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline
CID 110726130

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxy-5-methylphenyl)sulfonyl-1,4-diazepane-2,5-dione?
The IUPAC name of 1-(2-methoxy-5-methylphenyl)sulfonyl-1,4-diazepane-2,5-dione (CID 151664784) is 1-(2-methoxy-5-methylphenyl)sulfonyl-1,4-diazepane-2,5-dione.
What is the SMILES notation for 1-(2-methoxy-5-methylphenyl)sulfonyl-1,4-diazepane-2,5-dione?
The canonical SMILES for 1-(2-methoxy-5-methylphenyl)sulfonyl-1,4-diazepane-2,5-dione is COc1ccc(C)cc1S(=O)(=O)N1CCC(=O)NCC1=O.
What is the InChIKey of 1-(2-methoxy-5-methylphenyl)sulfonyl-1,4-diazepane-2,5-dione?
The InChIKey is QXHBGESEOSEIOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O5S/c1-9-3-4-10(20-2)11(7-9)21(18,19)15-6-5-12(16)14-8-13(15)17/h3-4,7H,5-6,8H2,1-2H3,(H,14,16).
What are the key properties of 1-(2-methoxy-5-methylphenyl)sulfonyl-1,4-diazepane-2,5-dione?
1-(2-methoxy-5-methylphenyl)sulfonyl-1,4-diazepane-2,5-dione has a molecular weight of 312.35 g/mol, XLogP of 0.04, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxy-5-methylphenyl)sulfonyl-1,4-diazepane-2,5-dione is sourced from PubChem (CID 151664784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).