N-[(1R,3aS,7aR)-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-2-benzofuran-1-yl]-N,4-dimethylbenzenesulfonamide

C16H21NO4S — CID 11120863

IUPACN-[(1R,3aS,7aR)-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-2-benzofuran-1-yl]-N,4-dimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C)[C@@H]2OC(=O)[C@H]3CCCC[C@H]32)cc1
InChIInChI=1S/C16H21NO4S/c1-11-7-9-12(10-8-11)22(19,20)17(2)15-13-5-3-4-6-14(13)16(18)21-15/h7-10,13-15H,3-6H2,1-2H3/t13-,14+,15-/m1/s1
InChIKeySBBJRLNIJKYAKP-QLFBSQMISA-N
MW323.41 g/mol
LogP2.30
Rot. Bonds3

About N-[(1R,3aS,7aR)-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-2-benzofuran-1-yl]-N,4-dimethylbenzenesulfonamide

N-[(1R,3aS,7aR)-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-2-benzofuran-1-yl]-N,4-dimethylbenzenesulfonamide (PubChem CID 11120863) has the molecular formula C16H21NO4S and a molecular weight of 323.41 g/mol. Its IUPAC name is N-[(1R,3aS,7aR)-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-2-benzofuran-1-yl]-N,4-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(1R,3aS,7aR)-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-2-benzofuran-1-yl]-N,4-dimethylbenzenesulfonamide
PubChem CID11120863
Molecular FormulaC16H21NO4S
Molecular Weight323.41 g/mol
Exact Mass323.12
IUPAC NameN-[(1R,3aS,7aR)-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-2-benzofuran-1-yl]-N,4-dimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C)[C@@H]2OC(=O)[C@H]3CCCC[C@H]32)cc1
InChIInChI=1S/C16H21NO4S/c1-11-7-9-12(10-8-11)22(19,20)17(2)15-13-5-3-4-6-14(13)16(18)21-15/h7-10,13-15H,3-6H2,1-2H3/t13-,14+,15-/m1/s1
InChIKeySBBJRLNIJKYAKP-QLFBSQMISA-N
XLogP2.30
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.41
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze N-[(1R,3aS,7aR)-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-2-benzofuran-1-yl]-N,4-dimethylbenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Ethyl 1-[(4-ethylphenyl)sulfonyl]-4-piperidinecarboxylate
CID 593546
Ethyl 3-methyl-1-(4-methylphenylsulfonyl)-4-phenylhexahydro-4-pyridinecarboxylate
CID 10046625
4-Phenyl-1-(toluene-4-sulfonyl)-piperidine-4-carboxylic acid ethyl ester
CID 10452813
Ethyl 1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxylate
CID 3861154
trans-3-(4-{[Methyl-(4-trifluoromethyl-benzenesulfonyl)-amino]-methyl}-cyclohexyl)-propionic acid methyl ester
CID 69285968
ethyl 2-[(3aR,5aS)-2-(4-methylphenyl)sulfonyl-3,3a,5a,6,7,8-hexahydro-1H-cyclopenta[e]isoindol-8-yl]acetate
CID 24749434
tert-butyl (3S,5R)-1-(4-methylphenyl)sulfonyl-5-(2-phenylethyl)pyrrolidine-3-carboxylate
CID 101748390
ethyl (3aR,7aS)-1-(4-methylphenyl)sulfonyl-3,4,5,6,7,7a-hexahydro-2H-indole-3a-carboxylate
CID 134834992
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,8aR)-3-oxo-1,3a,4,5,6,7,8,8a-octahydrocyclohepta[c]furan-1-yl]-N,4-dimethylbenzenesulfonamide
CID 134917710
N-[(1R,3aS,6aR)-3-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-1-yl]-N,4-dimethylbenzenesulfonamide
CID 134917870

Frequently Asked Questions

What is the IUPAC name of N-[(1R,3aS,7aR)-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-2-benzofuran-1-yl]-N,4-dimethylbenzenesulfonamide?
The IUPAC name of N-[(1R,3aS,7aR)-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-2-benzofuran-1-yl]-N,4-dimethylbenzenesulfonamide (CID 11120863) is N-[(1R,3aS,7aR)-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-2-benzofuran-1-yl]-N,4-dimethylbenzenesulfonamide.
What is the SMILES notation for N-[(1R,3aS,7aR)-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-2-benzofuran-1-yl]-N,4-dimethylbenzenesulfonamide?
The canonical SMILES for N-[(1R,3aS,7aR)-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-2-benzofuran-1-yl]-N,4-dimethylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N(C)[C@@H]2OC(=O)[C@H]3CCCC[C@H]32)cc1.
What is the InChIKey of N-[(1R,3aS,7aR)-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-2-benzofuran-1-yl]-N,4-dimethylbenzenesulfonamide?
The InChIKey is SBBJRLNIJKYAKP-QLFBSQMISA-N. The full InChI is InChI=1S/C16H21NO4S/c1-11-7-9-12(10-8-11)22(19,20)17(2)15-13-5-3-4-6-14(13)16(18)21-15/h7-10,13-15H,3-6H2,1-2H3/t13-,14+,15-/m1/s1.
What are the key properties of N-[(1R,3aS,7aR)-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-2-benzofuran-1-yl]-N,4-dimethylbenzenesulfonamide?
N-[(1R,3aS,7aR)-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-2-benzofuran-1-yl]-N,4-dimethylbenzenesulfonamide has a molecular weight of 323.41 g/mol, XLogP of 2.30, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,3aS,7aR)-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-2-benzofuran-1-yl]-N,4-dimethylbenzenesulfonamide is sourced from PubChem (CID 11120863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).