N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetamide

C24H30N2O4S — CID 98124085

IUPACN-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
SMILESCCOc1ccccc1N(CC(=O)N[C@H]1C[C@@H]2CC[C@@H]1C2)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C24H30N2O4S/c1-3-30-23-7-5-4-6-22(23)26(31(28,29)20-12-8-17(2)9-13-20)16-24(27)25-21-15-18-10-11-19(21)14-18/h4-9,12-13,18-19,21H,3,10-11,14-16H2,1-2H3,(H,25,27)/t18-,19-,21+/m1/s1
InChIKeyXLOIMEALIHJEKD-SBHAEUEKSA-N
MW442.58 g/mol
LogP3.89
Rot. Bonds8

About N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetamide

N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetamide (PubChem CID 98124085) has the molecular formula C24H30N2O4S and a molecular weight of 442.58 g/mol. Its IUPAC name is N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetamide.

Molecular Properties

Compound NameN-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
PubChem CID98124085
Molecular FormulaC24H30N2O4S
Molecular Weight442.58 g/mol
Exact Mass442.19
IUPAC NameN-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
SMILESCCOc1ccccc1N(CC(=O)N[C@H]1C[C@@H]2CC[C@@H]1C2)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C24H30N2O4S/c1-3-30-23-7-5-4-6-22(23)26(31(28,29)20-12-8-17(2)9-13-20)16-24(27)25-21-15-18-10-11-19(21)14-18/h4-9,12-13,18-19,21H,3,10-11,14-16H2,1-2H3,(H,25,27)/t18-,19-,21+/m1/s1
InChIKeyXLOIMEALIHJEKD-SBHAEUEKSA-N
XLogP3.89
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.58
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 22193825
N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
CID 98215423
N-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 21213993
N-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 6547549
N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 98168412
N-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-(2-ethoxy-N-methylsulfonylanilino)acetamide
CID 22193763
N-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-2-(2-ethoxy-N-methylsulfonylanilino)acetamide
CID 154808130
N-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 154808483
N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 98231053
N-cyclohexyl-2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 998717
N-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetamide
CID 98124251
N-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 1000636

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetamide?
The IUPAC name of N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetamide (CID 98124085) is N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetamide.
What is the SMILES notation for N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetamide?
The canonical SMILES for N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetamide is CCOc1ccccc1N(CC(=O)N[C@H]1C[C@@H]2CC[C@@H]1C2)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetamide?
The InChIKey is XLOIMEALIHJEKD-SBHAEUEKSA-N. The full InChI is InChI=1S/C24H30N2O4S/c1-3-30-23-7-5-4-6-22(23)26(31(28,29)20-12-8-17(2)9-13-20)16-24(27)25-21-15-18-10-11-19(21)14-18/h4-9,12-13,18-19,21H,3,10-11,14-16H2,1-2H3,(H,25,27)/t18-,19-,21+/m1/s1.
What are the key properties of N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetamide?
N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetamide has a molecular weight of 442.58 g/mol, XLogP of 3.89, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetamide is sourced from PubChem (CID 98124085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).