N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-methoxy-2,6-dimethylbenzenesulfonamide

C16H23NO3S — CID 125048908

IUPACN-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-methoxy-2,6-dimethylbenzenesulfonamide
SMILESCOc1cc(C)c(S(=O)(=O)N[C@H]2C[C@H]3CC[C@H]2C3)c(C)c1
InChIInChI=1S/C16H23NO3S/c1-10-6-14(20-3)7-11(2)16(10)21(18,19)17-15-9-12-4-5-13(15)8-12/h6-7,12-13,15,17H,4-5,8-9H2,1-3H3/t12-,13-,15-/m0/s1
InChIKeyBPZYLKGSUYHWFK-YDHLFZDLSA-N
MW309.43 g/mol
LogP2.78
Rot. Bonds4

About N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-methoxy-2,6-dimethylbenzenesulfonamide

N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-methoxy-2,6-dimethylbenzenesulfonamide (PubChem CID 125048908) has the molecular formula C16H23NO3S and a molecular weight of 309.43 g/mol. Its IUPAC name is N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-methoxy-2,6-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-methoxy-2,6-dimethylbenzenesulfonamide
PubChem CID125048908
Molecular FormulaC16H23NO3S
Molecular Weight309.43 g/mol
Exact Mass309.14
IUPAC NameN-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-methoxy-2,6-dimethylbenzenesulfonamide
SMILESCOc1cc(C)c(S(=O)(=O)N[C@H]2C[C@H]3CC[C@H]2C3)c(C)c1
InChIInChI=1S/C16H23NO3S/c1-10-6-14(20-3)7-11(2)16(10)21(18,19)17-15-9-12-4-5-13(15)8-12/h6-7,12-13,15,17H,4-5,8-9H2,1-3H3/t12-,13-,15-/m0/s1
InChIKeyBPZYLKGSUYHWFK-YDHLFZDLSA-N
XLogP2.78
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-methoxy-2,6-dimethylbenzenesulfonamide with MolForge

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Related Compounds

N-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2,4,6-trimethylbenzenesulfonamide
CID 11896359
N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-methoxy-2,5-dimethylbenzenesulfonamide
CID 125054327
N-(2-bicyclo[2.2.1]heptanyl)-4-methoxy-2-methyl-5-propan-2-ylbenzenesulfonamide
CID 133200353
N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-methoxy-2,3-dimethylbenzenesulfonamide
CID 125057999
N-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-bromo-4-methoxybenzenesulfonamide
CID 1092308
N-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-methylbenzenesulfonamide
CID 11878164
4-methoxy-2,6-dimethyl-N-piperidin-4-ylbenzenesulfonamide;hydrochloride
CID 167945506
N-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-4-fluoro-2-methylbenzenesulfonamide
CID 100690195
N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-fluoro-3-methylbenzenesulfonamide
CID 100693831
N-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-3-iodo-4-methoxybenzenesulfonamide
CID 6553841
N-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-5-fluoro-2-methoxybenzenesulfonamide
CID 95196113
N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-iodo-4-methoxybenzenesulfonamide
CID 7480344

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-methoxy-2,6-dimethylbenzenesulfonamide?
The IUPAC name of N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-methoxy-2,6-dimethylbenzenesulfonamide (CID 125048908) is N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-methoxy-2,6-dimethylbenzenesulfonamide.
What is the SMILES notation for N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-methoxy-2,6-dimethylbenzenesulfonamide?
The canonical SMILES for N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-methoxy-2,6-dimethylbenzenesulfonamide is COc1cc(C)c(S(=O)(=O)N[C@H]2C[C@H]3CC[C@H]2C3)c(C)c1.
What is the InChIKey of N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-methoxy-2,6-dimethylbenzenesulfonamide?
The InChIKey is BPZYLKGSUYHWFK-YDHLFZDLSA-N. The full InChI is InChI=1S/C16H23NO3S/c1-10-6-14(20-3)7-11(2)16(10)21(18,19)17-15-9-12-4-5-13(15)8-12/h6-7,12-13,15,17H,4-5,8-9H2,1-3H3/t12-,13-,15-/m0/s1.
What are the key properties of N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-methoxy-2,6-dimethylbenzenesulfonamide?
N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-methoxy-2,6-dimethylbenzenesulfonamide has a molecular weight of 309.43 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-methoxy-2,6-dimethylbenzenesulfonamide is sourced from PubChem (CID 125048908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).