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

C12H17N3O3S — CID 63004972

IUPAC1-(2-amino-4-methylphenyl)sulfonyl-1,4-diazepan-5-one
SMILESCc1ccc(S(=O)(=O)N2CCNC(=O)CC2)c(N)c1
InChIInChI=1S/C12H17N3O3S/c1-9-2-3-11(10(13)8-9)19(17,18)15-6-4-12(16)14-5-7-15/h2-3,8H,4-7,13H2,1H3,(H,14,16)
InChIKeyIUNSYLUNOYXTLT-UHFFFAOYSA-N
MW283.35 g/mol
LogP0.09
Rot. Bonds2

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

1-(2-amino-4-methylphenyl)sulfonyl-1,4-diazepan-5-one (PubChem CID 63004972) has the molecular formula C12H17N3O3S and a molecular weight of 283.35 g/mol. Its IUPAC name is 1-(2-amino-4-methylphenyl)sulfonyl-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-(2-amino-4-methylphenyl)sulfonyl-1,4-diazepan-5-one
PubChem CID63004972
Molecular FormulaC12H17N3O3S
Molecular Weight283.35 g/mol
Exact Mass283.10
IUPAC Name1-(2-amino-4-methylphenyl)sulfonyl-1,4-diazepan-5-one
SMILESCc1ccc(S(=O)(=O)N2CCNC(=O)CC2)c(N)c1
InChIInChI=1S/C12H17N3O3S/c1-9-2-3-11(10(13)8-9)19(17,18)15-6-4-12(16)14-5-7-15/h2-3,8H,4-7,13H2,1H3,(H,14,16)
InChIKeyIUNSYLUNOYXTLT-UHFFFAOYSA-N
XLogP0.09
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 50.09
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

4-methyl-5-[(4-methylphenyl)sulfonyl]-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-2-one
CID 3386315
3-methyl-5-[(4-methylphenyl)sulfonyl]-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-2-one
CID 42962741
2-[(2-aminophenyl)sulfonylamino]-N-pentylacetamide
CID 122132249
N-[[4-[(2-fluoro-5-methylphenyl)sulfamoyl]phenyl]methyl]acetamide
CID 35933943
N-[2-(N-ethyl-3-methylanilino)ethyl]-3-[(4-fluorophenyl)sulfonylamino]propanamide
CID 55378421
1-[4-(2-Amino-5-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanone
CID 61596056
1-[4-(2-Amino-4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanone
CID 61596250
1-(2-Amino-3-fluorophenyl)sulfonyl-1,4-diazepan-5-one
CID 62057872
1-(2-Amino-6-fluorophenyl)sulfonyl-1,4-diazepan-5-one
CID 62058466
1-(2-Amino-5-fluorophenyl)sulfonyl-1,4-diazepan-5-one
CID 63002847
1-(2-Amino-4-fluorophenyl)sulfonyl-1,4-diazepan-5-one
CID 63004444
1-(5-Amino-2-fluoro-4-methylphenyl)sulfonyl-1,4-diazepan-5-one
CID 64193784

Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-4-methylphenyl)sulfonyl-1,4-diazepan-5-one?
The IUPAC name of 1-(2-amino-4-methylphenyl)sulfonyl-1,4-diazepan-5-one (CID 63004972) is 1-(2-amino-4-methylphenyl)sulfonyl-1,4-diazepan-5-one.
What is the SMILES notation for 1-(2-amino-4-methylphenyl)sulfonyl-1,4-diazepan-5-one?
The canonical SMILES for 1-(2-amino-4-methylphenyl)sulfonyl-1,4-diazepan-5-one is Cc1ccc(S(=O)(=O)N2CCNC(=O)CC2)c(N)c1.
What is the InChIKey of 1-(2-amino-4-methylphenyl)sulfonyl-1,4-diazepan-5-one?
The InChIKey is IUNSYLUNOYXTLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3S/c1-9-2-3-11(10(13)8-9)19(17,18)15-6-4-12(16)14-5-7-15/h2-3,8H,4-7,13H2,1H3,(H,14,16).
What are the key properties of 1-(2-amino-4-methylphenyl)sulfonyl-1,4-diazepan-5-one?
1-(2-amino-4-methylphenyl)sulfonyl-1,4-diazepan-5-one has a molecular weight of 283.35 g/mol, XLogP of 0.09, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-4-methylphenyl)sulfonyl-1,4-diazepan-5-one is sourced from PubChem (CID 63004972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).