2-[[5-(4-bromophenyl)sulfonyl-4-oxo-1,3-diazinan-2-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide

C20H22BrN3O4S2 — CID 73340569

IUPAC2-[[5-(4-bromophenyl)sulfonyl-4-oxo-1,3-diazinan-2-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide
SMILESCc1cccc(NC(=O)CSC2NCC(S(=O)(=O)c3ccc(Br)cc3)C(=O)N2)c1C
InChIInChI=1S/C20H22BrN3O4S2/c1-12-4-3-5-16(13(12)2)23-18(25)11-29-20-22-10-17(19(26)24-20)30(27,28)15-8-6-14(21)7-9-15/h3-9,17,20,22H,10-11H2,1-2H3,(H,23,25)(H,24,26)
InChIKeyLUTFYGCIUGPTFZ-UHFFFAOYSA-N
MW512.45 g/mol
LogP2.58
Rot. Bonds6

About 2-[[5-(4-bromophenyl)sulfonyl-4-oxo-1,3-diazinan-2-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide

2-[[5-(4-bromophenyl)sulfonyl-4-oxo-1,3-diazinan-2-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide (PubChem CID 73340569) has the molecular formula C20H22BrN3O4S2 and a molecular weight of 512.45 g/mol. Its IUPAC name is 2-[[5-(4-bromophenyl)sulfonyl-4-oxo-1,3-diazinan-2-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[[5-(4-bromophenyl)sulfonyl-4-oxo-1,3-diazinan-2-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide
PubChem CID73340569
Molecular FormulaC20H22BrN3O4S2
Molecular Weight512.45 g/mol
Exact Mass511.02
IUPAC Name2-[[5-(4-bromophenyl)sulfonyl-4-oxo-1,3-diazinan-2-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide
SMILESCc1cccc(NC(=O)CSC2NCC(S(=O)(=O)c3ccc(Br)cc3)C(=O)N2)c1C
InChIInChI=1S/C20H22BrN3O4S2/c1-12-4-3-5-16(13(12)2)23-18(25)11-29-20-22-10-17(19(26)24-20)30(27,28)15-8-6-14(21)7-9-15/h3-9,17,20,22H,10-11H2,1-2H3,(H,23,25)(H,24,26)
InChIKeyLUTFYGCIUGPTFZ-UHFFFAOYSA-N
XLogP2.58
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.45
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[[5-(4-bromophenyl)sulfonyl-4-oxo-1,3-diazinan-2-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide 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

2-[[5-(benzenesulfonyl)-4-oxo-1,3-diazinan-2-yl]sulfanyl]-N-(3-chloro-2-methylphenyl)acetamide
CID 73453126
N-(2,4-dimethoxyphenyl)-2-[[5-(4-methoxyphenyl)sulfonyl-4-oxo-1,3-diazinan-2-yl]sulfanyl]acetamide
CID 74531837
N-(2,4-dimethoxyphenyl)-2-[[5-(4-methylphenyl)sulfonyl-4-oxo-1,3-diazinan-2-yl]sulfanyl]acetamide
CID 73452725
N-(2-chloro-4-methylphenyl)-2-[[5-(4-methoxyphenyl)sulfonyl-4-oxo-1,3-diazinan-2-yl]sulfanyl]acetamide
CID 74532715
2-[[5-(4-butylphenyl)sulfonyl-4-oxo-1,3-diazinan-2-yl]sulfanyl]-N-(2-methoxy-5-methylphenyl)acetamide
CID 75551124
N-benzyl-2-[[5-(4-ethoxyphenyl)sulfonyl-4-oxo-1,3-diazinan-2-yl]sulfanyl]acetamide
CID 74536715
N-(2,3-dimethylphenyl)-2-[(6-methyl-2-oxo-1,3-diazinan-4-yl)sulfanyl]acetamide
CID 78457444
N-(4-bromophenyl)-N'-(2,3-dimethylphenyl)propanediamide
CID 108953863
2-(4-bromo-N-methylsulfonylanilino)-N-(2,3-dimethylphenyl)acetamide
CID 126030274
2-[(2-cyclohexylsulfanylacetyl)amino]-N-(2,3-dimethylphenyl)acetamide
CID 8705745
2-[(4-bromophenyl)sulfonylamino]-N-(2,3-dimethylphenyl)benzamide
CID 2334087
2-[1-(4-bromophenyl)imidazol-2-yl]sulfanyl-N-(2,3-dimethylphenyl)acetamide
CID 40684891

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-bromophenyl)sulfonyl-4-oxo-1,3-diazinan-2-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide?
The IUPAC name of 2-[[5-(4-bromophenyl)sulfonyl-4-oxo-1,3-diazinan-2-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide (CID 73340569) is 2-[[5-(4-bromophenyl)sulfonyl-4-oxo-1,3-diazinan-2-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide.
What is the SMILES notation for 2-[[5-(4-bromophenyl)sulfonyl-4-oxo-1,3-diazinan-2-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide?
The canonical SMILES for 2-[[5-(4-bromophenyl)sulfonyl-4-oxo-1,3-diazinan-2-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide is Cc1cccc(NC(=O)CSC2NCC(S(=O)(=O)c3ccc(Br)cc3)C(=O)N2)c1C.
What is the InChIKey of 2-[[5-(4-bromophenyl)sulfonyl-4-oxo-1,3-diazinan-2-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide?
The InChIKey is LUTFYGCIUGPTFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrN3O4S2/c1-12-4-3-5-16(13(12)2)23-18(25)11-29-20-22-10-17(19(26)24-20)30(27,28)15-8-6-14(21)7-9-15/h3-9,17,20,22H,10-11H2,1-2H3,(H,23,25)(H,24,26).
What are the key properties of 2-[[5-(4-bromophenyl)sulfonyl-4-oxo-1,3-diazinan-2-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide?
2-[[5-(4-bromophenyl)sulfonyl-4-oxo-1,3-diazinan-2-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide has a molecular weight of 512.45 g/mol, XLogP of 2.58, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-bromophenyl)sulfonyl-4-oxo-1,3-diazinan-2-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide is sourced from PubChem (CID 73340569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).