N,N-dimethyl-4-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]benzenesulfonamide

C19H25NO3S — CID 75144722

IUPACN,N-dimethyl-4-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]benzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(C=C2C(=O)C3(C)CCC2C3(C)C)cc1
InChIInChI=1S/C19H25NO3S/c1-18(2)16-10-11-19(18,3)17(21)15(16)12-13-6-8-14(9-7-13)24(22,23)20(4)5/h6-9,12,16H,10-11H2,1-5H3
InChIKeyMRLAORHSMCGARA-UHFFFAOYSA-N
MW347.48 g/mol
LogP3.35
Rot. Bonds3

About N,N-dimethyl-4-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]benzenesulfonamide

N,N-dimethyl-4-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]benzenesulfonamide (PubChem CID 75144722) has the molecular formula C19H25NO3S and a molecular weight of 347.48 g/mol. Its IUPAC name is N,N-dimethyl-4-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]benzenesulfonamide.

Molecular Properties

Compound NameN,N-dimethyl-4-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]benzenesulfonamide
PubChem CID75144722
Molecular FormulaC19H25NO3S
Molecular Weight347.48 g/mol
Exact Mass347.16
IUPAC NameN,N-dimethyl-4-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]benzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(C=C2C(=O)C3(C)CCC2C3(C)C)cc1
InChIInChI=1S/C19H25NO3S/c1-18(2)16-10-11-19(18,3)17(21)15(16)12-13-6-8-14(9-7-13)24(22,23)20(4)5/h6-9,12,16H,10-11H2,1-5H3
InChIKeyMRLAORHSMCGARA-UHFFFAOYSA-N
XLogP3.35
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.48
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[(E)-(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]benzenesulfonic acid
CID 15349051
(3Z)-3-benzylidene-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one;N,N-dimethylmethanamine
CID 70538112
(1S,3Z,4S)-1,7,7-trimethyl-3-[(4-methylphenyl)methylidene]bicyclo[2.2.1]heptan-2-one
CID 98044495
bis(trimethyl-[4-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]phenyl]azanium);sulfate
CID 66586702
(1S,3Z,4R)-3-[[4-(bromomethyl)phenyl]methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 143433300
3-[(4-acetylphenyl)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 54511722
1,7,7-trimethyl-3-[[4-[4-[4-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]phenoxy]butoxy]phenyl]methylidene]bicyclo[2.2.1]heptan-2-one
CID 54502070
4-[(E)-[(3E,4S)-3-[[4-(dimethylsulfamoyl)phenyl]methylidene]-4-methyl-2-oxocyclohexylidene]methyl]-N,N-dimethylbenzenesulfonamide
CID 125114085
3-[[4-(2-hydroxyethoxy)phenyl]methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 54451397
trimethyl-[2-methyl-4-[(Z)-[(1R,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]phenyl]azanium
CID 98048578
methyl sulfate;trimethyl-[3-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]phenyl]azanium
CID 173167649
4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-N,N-dimethylbenzenesulfonamide
CID 168599103

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]benzenesulfonamide?
The IUPAC name of N,N-dimethyl-4-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]benzenesulfonamide (CID 75144722) is N,N-dimethyl-4-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]benzenesulfonamide.
What is the SMILES notation for N,N-dimethyl-4-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]benzenesulfonamide?
The canonical SMILES for N,N-dimethyl-4-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]benzenesulfonamide is CN(C)S(=O)(=O)c1ccc(C=C2C(=O)C3(C)CCC2C3(C)C)cc1.
What is the InChIKey of N,N-dimethyl-4-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]benzenesulfonamide?
The InChIKey is MRLAORHSMCGARA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO3S/c1-18(2)16-10-11-19(18,3)17(21)15(16)12-13-6-8-14(9-7-13)24(22,23)20(4)5/h6-9,12,16H,10-11H2,1-5H3.
What are the key properties of N,N-dimethyl-4-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]benzenesulfonamide?
N,N-dimethyl-4-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]benzenesulfonamide has a molecular weight of 347.48 g/mol, XLogP of 3.35, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]benzenesulfonamide is sourced from PubChem (CID 75144722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).