N-(6-amino-7-oxocyclohepta-1,3,5-trien-1-yl)-N,4-dimethylbenzenesulfonamide

C15H16N2O3S — CID 12557679

IUPACN-(6-amino-7-oxocyclohepta-1,3,5-trien-1-yl)-N,4-dimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C)c2ccccc(N)c2=O)cc1
InChIInChI=1S/C15H16N2O3S/c1-11-7-9-12(10-8-11)21(19,20)17(2)14-6-4-3-5-13(16)15(14)18/h3-10H,1-2H3,(H2,16,18)
InChIKeyUBEFVTVAAVALLG-UHFFFAOYSA-N
MW304.37 g/mol
LogP1.76
Rot. Bonds3

About N-(6-amino-7-oxocyclohepta-1,3,5-trien-1-yl)-N,4-dimethylbenzenesulfonamide

N-(6-amino-7-oxocyclohepta-1,3,5-trien-1-yl)-N,4-dimethylbenzenesulfonamide (PubChem CID 12557679) has the molecular formula C15H16N2O3S and a molecular weight of 304.37 g/mol. Its IUPAC name is N-(6-amino-7-oxocyclohepta-1,3,5-trien-1-yl)-N,4-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-(6-amino-7-oxocyclohepta-1,3,5-trien-1-yl)-N,4-dimethylbenzenesulfonamide
PubChem CID12557679
Molecular FormulaC15H16N2O3S
Molecular Weight304.37 g/mol
Exact Mass304.09
IUPAC NameN-(6-amino-7-oxocyclohepta-1,3,5-trien-1-yl)-N,4-dimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C)c2ccccc(N)c2=O)cc1
InChIInChI=1S/C15H16N2O3S/c1-11-7-9-12(10-8-11)21(19,20)17(2)14-6-4-3-5-13(16)15(14)18/h3-10H,1-2H3,(H2,16,18)
InChIKeyUBEFVTVAAVALLG-UHFFFAOYSA-N
XLogP1.76
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(6-methoxy-7-oxocyclohepta-1,3,5-trien-1-yl)-N,4-dimethylbenzenesulfonamide
CID 12557676
2-[methyl-(4-methylphenyl)sulfonylamino]benzamide
CID 951596
N,N-dimethyl-2-[methyl-(4-methylphenyl)sulfonylamino]benzamide
CID 27055363
N,4-dimethyl-N-[2-(4-methylphenyl)sulfinylphenyl]benzenesulfonamide
CID 100925407
4-methyl-N-(2-methylphenyl)benzenesulfonohydrazide
CID 175041346
N,4-dimethyl-N-(4-methylphenyl)benzenesulfonamide
CID 800890
N-(2-chloro-3-pyridinyl)-N,4-dimethylbenzenesulfonamide
CID 131843711
2-amino-N,6-dimethyl-N-(2-methylphenyl)benzenesulfonamide
CID 62002027
N-(2-amino-5-iodo-3-pyridinyl)-N,4-dimethylbenzenesulfonamide
CID 10971451
N-(2-aminophenyl)-3-bromo-4-chloro-N-methylbenzenesulfonamide
CID 106605035
4-amino-3-methoxy-N-methyl-N-(2-methylphenyl)benzenesulfonamide
CID 81440430
4-fluoro-N-(2-fluorophenyl)-N-methylbenzenesulfonamide
CID 51096183

Frequently Asked Questions

What is the IUPAC name of N-(6-amino-7-oxocyclohepta-1,3,5-trien-1-yl)-N,4-dimethylbenzenesulfonamide?
The IUPAC name of N-(6-amino-7-oxocyclohepta-1,3,5-trien-1-yl)-N,4-dimethylbenzenesulfonamide (CID 12557679) is N-(6-amino-7-oxocyclohepta-1,3,5-trien-1-yl)-N,4-dimethylbenzenesulfonamide.
What is the SMILES notation for N-(6-amino-7-oxocyclohepta-1,3,5-trien-1-yl)-N,4-dimethylbenzenesulfonamide?
The canonical SMILES for N-(6-amino-7-oxocyclohepta-1,3,5-trien-1-yl)-N,4-dimethylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N(C)c2ccccc(N)c2=O)cc1.
What is the InChIKey of N-(6-amino-7-oxocyclohepta-1,3,5-trien-1-yl)-N,4-dimethylbenzenesulfonamide?
The InChIKey is UBEFVTVAAVALLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3S/c1-11-7-9-12(10-8-11)21(19,20)17(2)14-6-4-3-5-13(16)15(14)18/h3-10H,1-2H3,(H2,16,18).
What are the key properties of N-(6-amino-7-oxocyclohepta-1,3,5-trien-1-yl)-N,4-dimethylbenzenesulfonamide?
N-(6-amino-7-oxocyclohepta-1,3,5-trien-1-yl)-N,4-dimethylbenzenesulfonamide has a molecular weight of 304.37 g/mol, XLogP of 1.76, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-amino-7-oxocyclohepta-1,3,5-trien-1-yl)-N,4-dimethylbenzenesulfonamide is sourced from PubChem (CID 12557679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).