N,4-dimethyl-N-[(2R)-3-oxo-2-bicyclo[2.2.2]oct-5-enyl]benzenesulfonamide

C16H19NO3S — CID 139254732

IUPACN,4-dimethyl-N-[(2R)-3-oxo-2-bicyclo[2.2.2]oct-5-enyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C)[C@H]2C(=O)C3C=CC2CC3)cc1
InChIInChI=1S/C16H19NO3S/c1-11-3-9-14(10-4-11)21(19,20)17(2)15-12-5-7-13(8-6-12)16(15)18/h3-5,7,9-10,12-13,15H,6,8H2,1-2H3/t12?,13?,15-/m1/s1
InChIKeyXANWMTHXAOPQBY-SSDMNJCBSA-N
MW305.40 g/mol
LogP2.15
Rot. Bonds3

About N,4-dimethyl-N-[(2R)-3-oxo-2-bicyclo[2.2.2]oct-5-enyl]benzenesulfonamide

N,4-dimethyl-N-[(2R)-3-oxo-2-bicyclo[2.2.2]oct-5-enyl]benzenesulfonamide (PubChem CID 139254732) has the molecular formula C16H19NO3S and a molecular weight of 305.40 g/mol. Its IUPAC name is N,4-dimethyl-N-[(2R)-3-oxo-2-bicyclo[2.2.2]oct-5-enyl]benzenesulfonamide.

Molecular Properties

Compound NameN,4-dimethyl-N-[(2R)-3-oxo-2-bicyclo[2.2.2]oct-5-enyl]benzenesulfonamide
PubChem CID139254732
Molecular FormulaC16H19NO3S
Molecular Weight305.40 g/mol
Exact Mass305.11
IUPAC NameN,4-dimethyl-N-[(2R)-3-oxo-2-bicyclo[2.2.2]oct-5-enyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C)[C@H]2C(=O)C3C=CC2CC3)cc1
InChIInChI=1S/C16H19NO3S/c1-11-3-9-14(10-4-11)21(19,20)17(2)15-12-5-7-13(8-6-12)16(15)18/h3-5,7,9-10,12-13,15H,6,8H2,1-2H3/t12?,13?,15-/m1/s1
InChIKeyXANWMTHXAOPQBY-SSDMNJCBSA-N
XLogP2.15
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,5-Dimethyl-1-(toluene-4-sulfonyl)-piperidin-4-one
CID 3109998
2-benzyl-1-(phenylsulfonyl)-1,2-dihydropyridin-3(6H)-one
CID 44413786
2-Ethyl-1-(4-methylphenyl)sulfonylpiperidin-4-one
CID 44825799
(3aS,6R,6aS,9aR,9bR)-6-ethyl-1-(4-methylphenyl)sulfonyl-3,3a,4,6,6a,7,8,9,9a,9b-decahydro-2H-benzo[de]quinolin-5-one
CID 134142390
N,4-Dimethyl-N-(2-oxo-2-phenylethyl)benzenesulfonamide
CID 366225
N,4-dimethyl-N-[(1S,5R,6S)-7-oxo-6-bicyclo[3.2.0]heptanyl]benzenesulfonamide
CID 12995808
N,4-dimethyl-N-[(1S,7R,8S)-9-oxo-8-bicyclo[5.2.0]nonanyl]benzenesulfonamide
CID 12995811
N-[(1S,2R)-2-butyl-4-oxocyclobutyl]-N,4-dimethylbenzenesulfonamide
CID 12997090
N,4-dimethyl-N-[(1S,6R,7S)-8-oxo-7-bicyclo[4.2.0]oct-4-enyl]benzenesulfonamide
CID 101765038
(S)-2-phenyl-1-tosyl-1,6-dihydropyridin-3(2H)-one
CID 90436581
1-[1-(4-Methylphenyl)sulfonylpyrrolidin-2-yl]ethanone
CID 12643844
N,4-dimethyl-N-[(1S,6R,7S)-8-oxo-7-bicyclo[4.2.0]octanyl]benzenesulfonamide
CID 11001304

Frequently Asked Questions

What is the IUPAC name of N,4-dimethyl-N-[(2R)-3-oxo-2-bicyclo[2.2.2]oct-5-enyl]benzenesulfonamide?
The IUPAC name of N,4-dimethyl-N-[(2R)-3-oxo-2-bicyclo[2.2.2]oct-5-enyl]benzenesulfonamide (CID 139254732) is N,4-dimethyl-N-[(2R)-3-oxo-2-bicyclo[2.2.2]oct-5-enyl]benzenesulfonamide.
What is the SMILES notation for N,4-dimethyl-N-[(2R)-3-oxo-2-bicyclo[2.2.2]oct-5-enyl]benzenesulfonamide?
The canonical SMILES for N,4-dimethyl-N-[(2R)-3-oxo-2-bicyclo[2.2.2]oct-5-enyl]benzenesulfonamide is Cc1ccc(S(=O)(=O)N(C)[C@H]2C(=O)C3C=CC2CC3)cc1.
What is the InChIKey of N,4-dimethyl-N-[(2R)-3-oxo-2-bicyclo[2.2.2]oct-5-enyl]benzenesulfonamide?
The InChIKey is XANWMTHXAOPQBY-SSDMNJCBSA-N. The full InChI is InChI=1S/C16H19NO3S/c1-11-3-9-14(10-4-11)21(19,20)17(2)15-12-5-7-13(8-6-12)16(15)18/h3-5,7,9-10,12-13,15H,6,8H2,1-2H3/t12?,13?,15-/m1/s1.
What are the key properties of N,4-dimethyl-N-[(2R)-3-oxo-2-bicyclo[2.2.2]oct-5-enyl]benzenesulfonamide?
N,4-dimethyl-N-[(2R)-3-oxo-2-bicyclo[2.2.2]oct-5-enyl]benzenesulfonamide has a molecular weight of 305.40 g/mol, XLogP of 2.15, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,4-dimethyl-N-[(2R)-3-oxo-2-bicyclo[2.2.2]oct-5-enyl]benzenesulfonamide is sourced from PubChem (CID 139254732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).