2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-N-(5-ethylsulfonyl-2-hydroxyphenyl)acetamide

C17H23NO4S — CID 98385098

IUPAC2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-N-(5-ethylsulfonyl-2-hydroxyphenyl)acetamide
SMILESCCS(=O)(=O)c1ccc(O)c(NC(=O)C[C@H]2C[C@@H]3CC[C@@H]2C3)c1
InChIInChI=1S/C17H23NO4S/c1-2-23(21,22)14-5-6-16(19)15(10-14)18-17(20)9-13-8-11-3-4-12(13)7-11/h5-6,10-13,19H,2-4,7-9H2,1H3,(H,18,20)/t11-,12-,13-/m1/s1
InChIKeyUPKDMZWFBMDMQI-JHJVBQTASA-N
MW337.44 g/mol
LogP2.95
Rot. Bonds5

About 2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-N-(5-ethylsulfonyl-2-hydroxyphenyl)acetamide

2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-N-(5-ethylsulfonyl-2-hydroxyphenyl)acetamide (PubChem CID 98385098) has the molecular formula C17H23NO4S and a molecular weight of 337.44 g/mol. Its IUPAC name is 2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-N-(5-ethylsulfonyl-2-hydroxyphenyl)acetamide.

Molecular Properties

Compound Name2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-N-(5-ethylsulfonyl-2-hydroxyphenyl)acetamide
PubChem CID98385098
Molecular FormulaC17H23NO4S
Molecular Weight337.44 g/mol
Exact Mass337.13
IUPAC Name2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-N-(5-ethylsulfonyl-2-hydroxyphenyl)acetamide
SMILESCCS(=O)(=O)c1ccc(O)c(NC(=O)C[C@H]2C[C@@H]3CC[C@@H]2C3)c1
InChIInChI=1S/C17H23NO4S/c1-2-23(21,22)14-5-6-16(19)15(10-14)18-17(20)9-13-8-11-3-4-12(13)7-11/h5-6,10-13,19H,2-4,7-9H2,1H3,(H,18,20)/t11-,12-,13-/m1/s1
InChIKeyUPKDMZWFBMDMQI-JHJVBQTASA-N
XLogP2.95
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.44
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze 2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-N-(5-ethylsulfonyl-2-hydroxyphenyl)acetamide 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

2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-[5-(diethylsulfamoyl)-2-(methylamino)phenyl]acetamide
CID 51933846
2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-[5-(diethylsulfamoyl)-2-methoxyphenyl]acetamide
CID 11914003
2-(2-bicyclo[2.2.1]heptanyl)-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)acetamide
CID 4810865
2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-(2-ethylphenyl)acetamide
CID 7923830
4-[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]amino]-3-hydroxybenzoic acid
CID 60825331
2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-N-[4-(diethylsulfamoyl)phenyl]acetamide
CID 21175312
N-(5-ethylsulfonyl-2-hydroxyphenyl)-2-(methylamino)acetamide
CID 120703363
2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)acetamide
CID 11919386
N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetamide
CID 98680355
2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)acetamide
CID 11919385
2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-(2-methylphenyl)acetamide
CID 11923124
2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-N-[2-methoxy-5-(4-methylpiperazin-4-ium-1-yl)sulfonylphenyl]acetamide
CID 21174906

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-N-(5-ethylsulfonyl-2-hydroxyphenyl)acetamide?
The IUPAC name of 2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-N-(5-ethylsulfonyl-2-hydroxyphenyl)acetamide (CID 98385098) is 2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-N-(5-ethylsulfonyl-2-hydroxyphenyl)acetamide.
What is the SMILES notation for 2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-N-(5-ethylsulfonyl-2-hydroxyphenyl)acetamide?
The canonical SMILES for 2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-N-(5-ethylsulfonyl-2-hydroxyphenyl)acetamide is CCS(=O)(=O)c1ccc(O)c(NC(=O)C[C@H]2C[C@@H]3CC[C@@H]2C3)c1.
What is the InChIKey of 2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-N-(5-ethylsulfonyl-2-hydroxyphenyl)acetamide?
The InChIKey is UPKDMZWFBMDMQI-JHJVBQTASA-N. The full InChI is InChI=1S/C17H23NO4S/c1-2-23(21,22)14-5-6-16(19)15(10-14)18-17(20)9-13-8-11-3-4-12(13)7-11/h5-6,10-13,19H,2-4,7-9H2,1H3,(H,18,20)/t11-,12-,13-/m1/s1.
What are the key properties of 2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-N-(5-ethylsulfonyl-2-hydroxyphenyl)acetamide?
2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-N-(5-ethylsulfonyl-2-hydroxyphenyl)acetamide has a molecular weight of 337.44 g/mol, XLogP of 2.95, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-N-(5-ethylsulfonyl-2-hydroxyphenyl)acetamide is sourced from PubChem (CID 98385098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).