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

C16H17NO4S — CID 12557676

IUPACN-(6-methoxy-7-oxocyclohepta-1,3,5-trien-1-yl)-N,4-dimethylbenzenesulfonamide
SMILESCOc1ccccc(N(C)S(=O)(=O)c2ccc(C)cc2)c1=O
InChIInChI=1S/C16H17NO4S/c1-12-8-10-13(11-9-12)22(19,20)17(2)14-6-4-5-7-15(21-3)16(14)18/h4-11H,1-3H3
InChIKeyBVEMWQKITSFBRA-UHFFFAOYSA-N
MW319.38 g/mol
LogP2.19
Rot. Bonds4

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

N-(6-methoxy-7-oxocyclohepta-1,3,5-trien-1-yl)-N,4-dimethylbenzenesulfonamide (PubChem CID 12557676) has the molecular formula C16H17NO4S and a molecular weight of 319.38 g/mol. Its IUPAC name is N-(6-methoxy-7-oxocyclohepta-1,3,5-trien-1-yl)-N,4-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-(6-methoxy-7-oxocyclohepta-1,3,5-trien-1-yl)-N,4-dimethylbenzenesulfonamide
PubChem CID12557676
Molecular FormulaC16H17NO4S
Molecular Weight319.38 g/mol
Exact Mass319.09
IUPAC NameN-(6-methoxy-7-oxocyclohepta-1,3,5-trien-1-yl)-N,4-dimethylbenzenesulfonamide
SMILESCOc1ccccc(N(C)S(=O)(=O)c2ccc(C)cc2)c1=O
InChIInChI=1S/C16H17NO4S/c1-12-8-10-13(11-9-12)22(19,20)17(2)14-6-4-5-7-15(21-3)16(14)18/h4-11H,1-3H3
InChIKeyBVEMWQKITSFBRA-UHFFFAOYSA-N
XLogP2.19
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(6-amino-7-oxocyclohepta-1,3,5-trien-1-yl)-N,4-dimethylbenzenesulfonamide
CID 12557679
(6-methoxy-7-oxocyclohepta-1,3,5-trien-1-yl) 4-methylbenzenesulfonate
CID 101078205
propan-2-yl 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate
CID 43004476
2-[methyl-(4-methylphenyl)sulfonylamino]benzamide
CID 951596
N,N-dimethyl-2-[methyl-(4-methylphenyl)sulfonylamino]benzamide
CID 27055363
N-methoxy-4-[(2-methoxyphenyl)-methylsulfamoyl]benzamide
CID 17476225
N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-2-[methyl-(4-methylphenyl)sulfonylamino]benzamide
CID 46778138
4-(2-methoxyphenyl)-N-methyl-N-phenylbenzenesulfonamide
CID 73351058
N,4-dimethyl-N-[2-(4-methylphenyl)sulfinylphenyl]benzenesulfonamide
CID 100925407
4-bromo-3-fluoro-N-(2-methoxyphenyl)-N-methylbenzenesulfonamide
CID 103697417
4-amino-3-methoxy-N-methyl-N-(2-methylphenyl)benzenesulfonamide
CID 81440430
[(2S)-1-amino-1-oxopropan-2-yl] 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate
CID 2595340

Frequently Asked Questions

What is the IUPAC name of N-(6-methoxy-7-oxocyclohepta-1,3,5-trien-1-yl)-N,4-dimethylbenzenesulfonamide?
The IUPAC name of N-(6-methoxy-7-oxocyclohepta-1,3,5-trien-1-yl)-N,4-dimethylbenzenesulfonamide (CID 12557676) is N-(6-methoxy-7-oxocyclohepta-1,3,5-trien-1-yl)-N,4-dimethylbenzenesulfonamide.
What is the SMILES notation for N-(6-methoxy-7-oxocyclohepta-1,3,5-trien-1-yl)-N,4-dimethylbenzenesulfonamide?
The canonical SMILES for N-(6-methoxy-7-oxocyclohepta-1,3,5-trien-1-yl)-N,4-dimethylbenzenesulfonamide is COc1ccccc(N(C)S(=O)(=O)c2ccc(C)cc2)c1=O.
What is the InChIKey of N-(6-methoxy-7-oxocyclohepta-1,3,5-trien-1-yl)-N,4-dimethylbenzenesulfonamide?
The InChIKey is BVEMWQKITSFBRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4S/c1-12-8-10-13(11-9-12)22(19,20)17(2)14-6-4-5-7-15(21-3)16(14)18/h4-11H,1-3H3.
What are the key properties of N-(6-methoxy-7-oxocyclohepta-1,3,5-trien-1-yl)-N,4-dimethylbenzenesulfonamide?
N-(6-methoxy-7-oxocyclohepta-1,3,5-trien-1-yl)-N,4-dimethylbenzenesulfonamide has a molecular weight of 319.38 g/mol, XLogP of 2.19, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-methoxy-7-oxocyclohepta-1,3,5-trien-1-yl)-N,4-dimethylbenzenesulfonamide is sourced from PubChem (CID 12557676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).