N-[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-N,4-dimethylbenzenesulfonamide

C16H23NO3S — CID 129427794

IUPACN-[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-N,4-dimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C)[C@@H]2[C@H]3CCO[C@H]3C2(C)C)cc1
InChIInChI=1S/C16H23NO3S/c1-11-5-7-12(8-6-11)21(18,19)17(4)14-13-9-10-20-15(13)16(14,2)3/h5-8,13-15H,9-10H2,1-4H3/t13-,14-,15-/m1/s1
InChIKeyYNKBEPPADOZUBF-RBSFLKMASA-N
MW309.43 g/mol
LogP2.43
Rot. Bonds3

About N-[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-N,4-dimethylbenzenesulfonamide

N-[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-N,4-dimethylbenzenesulfonamide (PubChem CID 129427794) has the molecular formula C16H23NO3S and a molecular weight of 309.43 g/mol. Its IUPAC name is N-[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-N,4-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-N,4-dimethylbenzenesulfonamide
PubChem CID129427794
Molecular FormulaC16H23NO3S
Molecular Weight309.43 g/mol
Exact Mass309.14
IUPAC NameN-[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-N,4-dimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C)[C@@H]2[C@H]3CCO[C@H]3C2(C)C)cc1
InChIInChI=1S/C16H23NO3S/c1-11-5-7-12(8-6-11)21(18,19)17(4)14-13-9-10-20-15(13)16(14,2)3/h5-8,13-15H,9-10H2,1-4H3/t13-,14-,15-/m1/s1
InChIKeyYNKBEPPADOZUBF-RBSFLKMASA-N
XLogP2.43
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze N-[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-N,4-dimethylbenzenesulfonamide with MolForge

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Related Compounds

4-[2-[[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-methylamino]ethylsulfonyl]benzonitrile
CID 129426913
N-[(2S,3R)-2-chlorooxan-3-yl]-N,4-dimethylbenzenesulfonamide
CID 122209577
3-bromo-N-[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-N-methylthiophene-2-carboxamide
CID 124727008
N-[(1R,2R,3R)-2,3-dihydroxycycloheptyl]-N,4-dimethylbenzenesulfonamide
CID 110125865
N-(azepan-4-yl)-N,4-dimethylbenzenesulfonamide
CID 107173095
N,4-dimethyl-N-[[(2S)-oxiran-2-yl]methyl]benzenesulfonamide
CID 51673993
N-[(1S,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-2-hydroxy-N-methyl-3-nitrobenzamide
CID 99706441
(1R,5S,6R)-N-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)methyl]-N,7,7-trimethyl-2-oxabicyclo[3.2.0]heptan-6-amine
CID 124840648
N-[(1R,3R,4S,6S)-4-hydroxy-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl]-N,4-dimethylbenzenesulfonamide
CID 101480012
(1R,5S,6R)-N-[(3,6-dichloro-2-pyridinyl)methyl]-N,7,7-trimethyl-2-oxabicyclo[3.2.0]heptan-6-amine
CID 124856081
2-[[(1R,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-methylamino]-N-(2,5-dimethylpyrazol-3-yl)acetamide
CID 129432128
N-[(3Z)-5-chlorocyclooct-3-en-1-yl]-N,4-dimethylbenzenesulfonamide
CID 122209576

Frequently Asked Questions

What is the IUPAC name of N-[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-N,4-dimethylbenzenesulfonamide?
The IUPAC name of N-[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-N,4-dimethylbenzenesulfonamide (CID 129427794) is N-[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-N,4-dimethylbenzenesulfonamide.
What is the SMILES notation for N-[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-N,4-dimethylbenzenesulfonamide?
The canonical SMILES for N-[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-N,4-dimethylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N(C)[C@@H]2[C@H]3CCO[C@H]3C2(C)C)cc1.
What is the InChIKey of N-[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-N,4-dimethylbenzenesulfonamide?
The InChIKey is YNKBEPPADOZUBF-RBSFLKMASA-N. The full InChI is InChI=1S/C16H23NO3S/c1-11-5-7-12(8-6-11)21(18,19)17(4)14-13-9-10-20-15(13)16(14,2)3/h5-8,13-15H,9-10H2,1-4H3/t13-,14-,15-/m1/s1.
What are the key properties of N-[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-N,4-dimethylbenzenesulfonamide?
N-[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-N,4-dimethylbenzenesulfonamide has a molecular weight of 309.43 g/mol, XLogP of 2.43, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-N,4-dimethylbenzenesulfonamide is sourced from PubChem (CID 129427794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).