N,4-dimethyl-N-[(1S,7R,8S)-9-oxo-8-bicyclo[5.2.0]nonanyl]benzenesulfonamide

C17H23NO3S — CID 12995811

IUPACN,4-dimethyl-N-[(1S,7R,8S)-9-oxo-8-bicyclo[5.2.0]nonanyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C)[C@@H]2C(=O)[C@H]3CCCCC[C@H]32)cc1
InChIInChI=1S/C17H23NO3S/c1-12-8-10-13(11-9-12)22(20,21)18(2)16-14-6-4-3-5-7-15(14)17(16)19/h8-11,14-16H,3-7H2,1-2H3/t14-,15+,16+/m1/s1
InChIKeyFSKXDFKARQSDDV-PMPSAXMXSA-N
MW321.44 g/mol
LogP2.76
Rot. Bonds3

About N,4-dimethyl-N-[(1S,7R,8S)-9-oxo-8-bicyclo[5.2.0]nonanyl]benzenesulfonamide

N,4-dimethyl-N-[(1S,7R,8S)-9-oxo-8-bicyclo[5.2.0]nonanyl]benzenesulfonamide (PubChem CID 12995811) has the molecular formula C17H23NO3S and a molecular weight of 321.44 g/mol. Its IUPAC name is N,4-dimethyl-N-[(1S,7R,8S)-9-oxo-8-bicyclo[5.2.0]nonanyl]benzenesulfonamide.

Molecular Properties

Compound NameN,4-dimethyl-N-[(1S,7R,8S)-9-oxo-8-bicyclo[5.2.0]nonanyl]benzenesulfonamide
PubChem CID12995811
Molecular FormulaC17H23NO3S
Molecular Weight321.44 g/mol
Exact Mass321.14
IUPAC NameN,4-dimethyl-N-[(1S,7R,8S)-9-oxo-8-bicyclo[5.2.0]nonanyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C)[C@@H]2C(=O)[C@H]3CCCCC[C@H]32)cc1
InChIInChI=1S/C17H23NO3S/c1-12-8-10-13(11-9-12)22(20,21)18(2)16-14-6-4-3-5-7-15(14)17(16)19/h8-11,14-16H,3-7H2,1-2H3/t14-,15+,16+/m1/s1
InChIKeyFSKXDFKARQSDDV-PMPSAXMXSA-N
XLogP2.76
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.44
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze N,4-dimethyl-N-[(1S,7R,8S)-9-oxo-8-bicyclo[5.2.0]nonanyl]benzenesulfonamide with MolForge

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Related Compounds

N,4-dimethyl-N-[(1S,5R,6S)-7-oxo-6-bicyclo[3.2.0]heptanyl]benzenesulfonamide
CID 12995808
N-[(1S,2R)-2-butyl-4-oxocyclobutyl]-N,4-dimethylbenzenesulfonamide
CID 12997090
(3aR,7aS)-7-butyl-2-(4-methylphenyl)sulfonyl-3,3a,4,7a-tetrahydro-1H-isoindol-5-one
CID 101518538
N,4-dimethyl-N-[(1S,6R,7S)-8-oxo-7-bicyclo[4.2.0]oct-4-enyl]benzenesulfonamide
CID 101765038
N,4-dimethyl-N-[(2R)-3-oxo-2-bicyclo[2.2.2]oct-5-enyl]benzenesulfonamide
CID 139254732
5-Butyl-3,3-dimethyl-2-(4-methylphenyl)sulfonyl-1,4,7,7a-tetrahydrocyclopenta[c]pyridin-6-one
CID 101174978
N,4-dimethyl-N-[(1S,6R,7S)-8-oxo-7-bicyclo[4.2.0]octanyl]benzenesulfonamide
CID 11001304
N-[(1S,2R,3R)-2,3-dimethyl-4-oxocyclobutyl]-N,4-dimethylbenzenesulfonamide
CID 11033296
(5R,10R)-6-(4-methylphenyl)sulfonyl-10-prop-2-enyl-6-azaspiro[4.5]decan-4-one
CID 11256529
N,4-dimethyl-N-[(1R,7R,8S)-9-oxo-8-bicyclo[5.2.0]nonanyl]benzenesulfonamide
CID 12995812
N,4-dimethyl-N-[(1R,8R,9S)-10-oxo-9-bicyclo[6.2.0]decanyl]benzenesulfonamide
CID 12997091
(3S,6R,8S)-3-methyl-10-(4-methylphenyl)sulfonyl-10-azatricyclo[6.3.0.03,6]undec-1-en-4-one
CID 24949997

Frequently Asked Questions

What is the IUPAC name of N,4-dimethyl-N-[(1S,7R,8S)-9-oxo-8-bicyclo[5.2.0]nonanyl]benzenesulfonamide?
The IUPAC name of N,4-dimethyl-N-[(1S,7R,8S)-9-oxo-8-bicyclo[5.2.0]nonanyl]benzenesulfonamide (CID 12995811) is N,4-dimethyl-N-[(1S,7R,8S)-9-oxo-8-bicyclo[5.2.0]nonanyl]benzenesulfonamide.
What is the SMILES notation for N,4-dimethyl-N-[(1S,7R,8S)-9-oxo-8-bicyclo[5.2.0]nonanyl]benzenesulfonamide?
The canonical SMILES for N,4-dimethyl-N-[(1S,7R,8S)-9-oxo-8-bicyclo[5.2.0]nonanyl]benzenesulfonamide is Cc1ccc(S(=O)(=O)N(C)[C@@H]2C(=O)[C@H]3CCCCC[C@H]32)cc1.
What is the InChIKey of N,4-dimethyl-N-[(1S,7R,8S)-9-oxo-8-bicyclo[5.2.0]nonanyl]benzenesulfonamide?
The InChIKey is FSKXDFKARQSDDV-PMPSAXMXSA-N. The full InChI is InChI=1S/C17H23NO3S/c1-12-8-10-13(11-9-12)22(20,21)18(2)16-14-6-4-3-5-7-15(14)17(16)19/h8-11,14-16H,3-7H2,1-2H3/t14-,15+,16+/m1/s1.
What are the key properties of N,4-dimethyl-N-[(1S,7R,8S)-9-oxo-8-bicyclo[5.2.0]nonanyl]benzenesulfonamide?
N,4-dimethyl-N-[(1S,7R,8S)-9-oxo-8-bicyclo[5.2.0]nonanyl]benzenesulfonamide has a molecular weight of 321.44 g/mol, XLogP of 2.76, 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-[(1S,7R,8S)-9-oxo-8-bicyclo[5.2.0]nonanyl]benzenesulfonamide is sourced from PubChem (CID 12995811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).