N,4-dimethyl-N-[(1S,6R,7S)-8-oxo-7-bicyclo[4.2.0]octanyl]benzenesulfonamide

C16H21NO3S — CID 11001304

IUPACN,4-dimethyl-N-[(1S,6R,7S)-8-oxo-7-bicyclo[4.2.0]octanyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C)[C@@H]2C(=O)[C@H]3CCCC[C@H]32)cc1
InChIInChI=1S/C16H21NO3S/c1-11-7-9-12(10-8-11)21(19,20)17(2)15-13-5-3-4-6-14(13)16(15)18/h7-10,13-15H,3-6H2,1-2H3/t13-,14+,15+/m1/s1
InChIKeyKBBYFBBNPXYOHV-ILXRZTDVSA-N
MW307.41 g/mol
LogP2.37
Rot. Bonds3

About N,4-dimethyl-N-[(1S,6R,7S)-8-oxo-7-bicyclo[4.2.0]octanyl]benzenesulfonamide

N,4-dimethyl-N-[(1S,6R,7S)-8-oxo-7-bicyclo[4.2.0]octanyl]benzenesulfonamide (PubChem CID 11001304) has the molecular formula C16H21NO3S and a molecular weight of 307.41 g/mol. Its IUPAC name is N,4-dimethyl-N-[(1S,6R,7S)-8-oxo-7-bicyclo[4.2.0]octanyl]benzenesulfonamide.

Molecular Properties

Compound NameN,4-dimethyl-N-[(1S,6R,7S)-8-oxo-7-bicyclo[4.2.0]octanyl]benzenesulfonamide
PubChem CID11001304
Molecular FormulaC16H21NO3S
Molecular Weight307.41 g/mol
Exact Mass307.12
IUPAC NameN,4-dimethyl-N-[(1S,6R,7S)-8-oxo-7-bicyclo[4.2.0]octanyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C)[C@@H]2C(=O)[C@H]3CCCC[C@H]32)cc1
InChIInChI=1S/C16H21NO3S/c1-11-7-9-12(10-8-11)21(19,20)17(2)15-13-5-3-4-6-14(13)16(15)18/h7-10,13-15H,3-6H2,1-2H3/t13-,14+,15+/m1/s1
InChIKeyKBBYFBBNPXYOHV-ILXRZTDVSA-N
XLogP2.37
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.41
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze N,4-dimethyl-N-[(1S,6R,7S)-8-oxo-7-bicyclo[4.2.0]octanyl]benzenesulfonamide with MolForge

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Related Compounds

9-(4-Methylphenyl)sulfonyl-9-azabicyclo[3.3.1]nonan-3-one
CID 16117439
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
N,4-dimethyl-N-[(2R)-3-oxo-2-bicyclo[2.2.2]oct-5-enyl]benzenesulfonamide
CID 139254732
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
(3aS,4E,9aR)-2-(4-methylphenyl)sulfonyl-5-phenyl-3,3a,6,7,9,9a-hexahydro-1H-cycloocta[c]pyrrol-8-one
CID 23629180
(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,6R,7S)-8-oxo-7-bicyclo[4.2.0]octanyl]benzenesulfonamide?
The IUPAC name of N,4-dimethyl-N-[(1S,6R,7S)-8-oxo-7-bicyclo[4.2.0]octanyl]benzenesulfonamide (CID 11001304) is N,4-dimethyl-N-[(1S,6R,7S)-8-oxo-7-bicyclo[4.2.0]octanyl]benzenesulfonamide.
What is the SMILES notation for N,4-dimethyl-N-[(1S,6R,7S)-8-oxo-7-bicyclo[4.2.0]octanyl]benzenesulfonamide?
The canonical SMILES for N,4-dimethyl-N-[(1S,6R,7S)-8-oxo-7-bicyclo[4.2.0]octanyl]benzenesulfonamide is Cc1ccc(S(=O)(=O)N(C)[C@@H]2C(=O)[C@H]3CCCC[C@H]32)cc1.
What is the InChIKey of N,4-dimethyl-N-[(1S,6R,7S)-8-oxo-7-bicyclo[4.2.0]octanyl]benzenesulfonamide?
The InChIKey is KBBYFBBNPXYOHV-ILXRZTDVSA-N. The full InChI is InChI=1S/C16H21NO3S/c1-11-7-9-12(10-8-11)21(19,20)17(2)15-13-5-3-4-6-14(13)16(15)18/h7-10,13-15H,3-6H2,1-2H3/t13-,14+,15+/m1/s1.
What are the key properties of N,4-dimethyl-N-[(1S,6R,7S)-8-oxo-7-bicyclo[4.2.0]octanyl]benzenesulfonamide?
N,4-dimethyl-N-[(1S,6R,7S)-8-oxo-7-bicyclo[4.2.0]octanyl]benzenesulfonamide has a molecular weight of 307.41 g/mol, XLogP of 2.37, 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,6R,7S)-8-oxo-7-bicyclo[4.2.0]octanyl]benzenesulfonamide is sourced from PubChem (CID 11001304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).