N-[(1R,3aS,8aR)-3-oxo-1,3a,4,5,6,7,8,8a-octahydrocyclohepta[c]furan-1-yl]-N,4-dimethylbenzenesulfonamide

C17H23NO4S — CID 134917710

IUPACN-[(1R,3aS,8aR)-3-oxo-1,3a,4,5,6,7,8,8a-octahydrocyclohepta[c]furan-1-yl]-N,4-dimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C)[C@@H]2OC(=O)[C@H]3CCCCC[C@H]32)cc1
InChIInChI=1S/C17H23NO4S/c1-12-8-10-13(11-9-12)23(20,21)18(2)16-14-6-4-3-5-7-15(14)17(19)22-16/h8-11,14-16H,3-7H2,1-2H3/t14-,15+,16-/m1/s1
InChIKeyBWAMFYJFWZFKNX-OWCLPIDISA-N
MW337.44 g/mol
LogP2.69
Rot. Bonds3

About N-[(1R,3aS,8aR)-3-oxo-1,3a,4,5,6,7,8,8a-octahydrocyclohepta[c]furan-1-yl]-N,4-dimethylbenzenesulfonamide

N-[(1R,3aS,8aR)-3-oxo-1,3a,4,5,6,7,8,8a-octahydrocyclohepta[c]furan-1-yl]-N,4-dimethylbenzenesulfonamide (PubChem CID 134917710) has the molecular formula C17H23NO4S and a molecular weight of 337.44 g/mol. Its IUPAC name is N-[(1R,3aS,8aR)-3-oxo-1,3a,4,5,6,7,8,8a-octahydrocyclohepta[c]furan-1-yl]-N,4-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(1R,3aS,8aR)-3-oxo-1,3a,4,5,6,7,8,8a-octahydrocyclohepta[c]furan-1-yl]-N,4-dimethylbenzenesulfonamide
PubChem CID134917710
Molecular FormulaC17H23NO4S
Molecular Weight337.44 g/mol
Exact Mass337.13
IUPAC NameN-[(1R,3aS,8aR)-3-oxo-1,3a,4,5,6,7,8,8a-octahydrocyclohepta[c]furan-1-yl]-N,4-dimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C)[C@@H]2OC(=O)[C@H]3CCCCC[C@H]32)cc1
InChIInChI=1S/C17H23NO4S/c1-12-8-10-13(11-9-12)23(20,21)18(2)16-14-6-4-3-5-7-15(14)17(19)22-16/h8-11,14-16H,3-7H2,1-2H3/t14-,15+,16-/m1/s1
InChIKeyBWAMFYJFWZFKNX-OWCLPIDISA-N
XLogP2.69
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.44
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze N-[(1R,3aS,8aR)-3-oxo-1,3a,4,5,6,7,8,8a-octahydrocyclohepta[c]furan-1-yl]-N,4-dimethylbenzenesulfonamide with MolForge

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Related Compounds

Ethyl 1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxylate
CID 3861154
N-[(1R,3aS,7aR)-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-2-benzofuran-1-yl]-N,4-dimethylbenzenesulfonamide
CID 11120863
(4aR,10aS,11aS)-8-(4-methylphenyl)sulfonyl-3,4,4a,6,7,9,10,10a,11,11a-decahydropyrano[3,4-h][3]benzazepin-1-one
CID 11667938
methyl (3aS,4R,8aS)-4-methyl-8-methylidene-2-(4-methylphenyl)sulfonyl-1,3,3a,4,7,8a-hexahydrocyclohepta[c]pyrrole-6-carboxylate
CID 25112200
tert-butyl (3S,5R)-1-(4-methylphenyl)sulfonyl-5-propylpyrrolidine-3-carboxylate
CID 101748389
Methyl 8-methylidene-2-(4-methylphenyl)sulfonyl-1,3,3a,4,7,8a-hexahydrocyclohepta[c]pyrrole-6-carboxylate
CID 102098358
methyl (3aS,8aS)-5-methyl-8-methylidene-2-(4-methylphenyl)sulfonyl-1,3,3a,4,7,8a-hexahydrocyclohepta[c]pyrrole-6-carboxylate
CID 102478828
N-[(2R,3R,4S)-3,4-dimethyl-5-oxooxolan-2-yl]-N,4-dimethylbenzenesulfonamide
CID 134917632
N-[(2S,3S,4S)-3,4-dimethyl-5-oxooxolan-2-yl]-N,4-dimethylbenzenesulfonamide
CID 134917634
N-[(1R,3aS,6aR)-3-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-1-yl]-N,4-dimethylbenzenesulfonamide
CID 134917870
Ethyl 4-[1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]butanoate
CID 134940525
tert-butyl (4R)-1-(4-methylphenyl)sulfonyl-4-phenylpyrrolidine-3-carboxylate
CID 134971791

Frequently Asked Questions

What is the IUPAC name of N-[(1R,3aS,8aR)-3-oxo-1,3a,4,5,6,7,8,8a-octahydrocyclohepta[c]furan-1-yl]-N,4-dimethylbenzenesulfonamide?
The IUPAC name of N-[(1R,3aS,8aR)-3-oxo-1,3a,4,5,6,7,8,8a-octahydrocyclohepta[c]furan-1-yl]-N,4-dimethylbenzenesulfonamide (CID 134917710) is N-[(1R,3aS,8aR)-3-oxo-1,3a,4,5,6,7,8,8a-octahydrocyclohepta[c]furan-1-yl]-N,4-dimethylbenzenesulfonamide.
What is the SMILES notation for N-[(1R,3aS,8aR)-3-oxo-1,3a,4,5,6,7,8,8a-octahydrocyclohepta[c]furan-1-yl]-N,4-dimethylbenzenesulfonamide?
The canonical SMILES for N-[(1R,3aS,8aR)-3-oxo-1,3a,4,5,6,7,8,8a-octahydrocyclohepta[c]furan-1-yl]-N,4-dimethylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N(C)[C@@H]2OC(=O)[C@H]3CCCCC[C@H]32)cc1.
What is the InChIKey of N-[(1R,3aS,8aR)-3-oxo-1,3a,4,5,6,7,8,8a-octahydrocyclohepta[c]furan-1-yl]-N,4-dimethylbenzenesulfonamide?
The InChIKey is BWAMFYJFWZFKNX-OWCLPIDISA-N. The full InChI is InChI=1S/C17H23NO4S/c1-12-8-10-13(11-9-12)23(20,21)18(2)16-14-6-4-3-5-7-15(14)17(19)22-16/h8-11,14-16H,3-7H2,1-2H3/t14-,15+,16-/m1/s1.
What are the key properties of N-[(1R,3aS,8aR)-3-oxo-1,3a,4,5,6,7,8,8a-octahydrocyclohepta[c]furan-1-yl]-N,4-dimethylbenzenesulfonamide?
N-[(1R,3aS,8aR)-3-oxo-1,3a,4,5,6,7,8,8a-octahydrocyclohepta[c]furan-1-yl]-N,4-dimethylbenzenesulfonamide has a molecular weight of 337.44 g/mol, XLogP of 2.69, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,3aS,8aR)-3-oxo-1,3a,4,5,6,7,8,8a-octahydrocyclohepta[c]furan-1-yl]-N,4-dimethylbenzenesulfonamide is sourced from PubChem (CID 134917710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).