2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)acetamide

C21H30N2O4S — CID 11919386

IUPAC2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)acetamide
SMILESCOc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)C[C@H]1C[C@H]2CC[C@@H]1C2
InChIInChI=1S/C21H30N2O4S/c1-27-20-8-7-18(28(25,26)23-9-3-2-4-10-23)14-19(20)22-21(24)13-17-12-15-5-6-16(17)11-15/h7-8,14-17H,2-6,9-13H2,1H3,(H,22,24)/t15-,16+,17+/m0/s1
InChIKeyFXERMMZIYWZXKJ-GVDBMIGSSA-N
MW406.55 g/mol
LogP3.63
Rot. Bonds6

About 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)acetamide

2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)acetamide (PubChem CID 11919386) has the molecular formula C21H30N2O4S and a molecular weight of 406.55 g/mol. Its IUPAC name is 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)acetamide.

Molecular Properties

Compound Name2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)acetamide
PubChem CID11919386
Molecular FormulaC21H30N2O4S
Molecular Weight406.55 g/mol
Exact Mass406.19
IUPAC Name2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)acetamide
SMILESCOc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)C[C@H]1C[C@H]2CC[C@@H]1C2
InChIInChI=1S/C21H30N2O4S/c1-27-20-8-7-18(28(25,26)23-9-3-2-4-10-23)14-19(20)22-21(24)13-17-12-15-5-6-16(17)11-15/h7-8,14-17H,2-6,9-13H2,1H3,(H,22,24)/t15-,16+,17+/m0/s1
InChIKeyFXERMMZIYWZXKJ-GVDBMIGSSA-N
XLogP3.63
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.55
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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,2S,4R)-2-bicyclo[2.2.1]heptanyl]-N-[2-methoxy-5-(4-methylpiperazin-4-ium-1-yl)sulfonylphenyl]acetamide
CID 21174906
2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[2-methoxy-5-(4-methylpiperazin-4-ium-1-yl)sulfonylphenyl]acetamide
CID 11936334
2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)acetamide
CID 11914344
2-(2-bicyclo[2.2.1]heptanyl)-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)acetamide
CID 4810865
2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-[5-(diethylsulfamoyl)-2-methoxyphenyl]acetamide
CID 11914003
[2-(2-methoxy-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate
CID 4193432
2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-(2-morpholin-4-yl-5-piperidin-1-ylsulfonylphenyl)acetamide
CID 98312655
N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-2-[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]carbamoylamino]acetamide
CID 129376981
N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 27209925
2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-(5-chloro-2-methoxyphenyl)acetamide
CID 7741033

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)acetamide?
The IUPAC name of 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)acetamide (CID 11919386) is 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)acetamide.
What is the SMILES notation for 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)acetamide?
The canonical SMILES for 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)acetamide is COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)C[C@H]1C[C@H]2CC[C@@H]1C2.
What is the InChIKey of 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)acetamide?
The InChIKey is FXERMMZIYWZXKJ-GVDBMIGSSA-N. The full InChI is InChI=1S/C21H30N2O4S/c1-27-20-8-7-18(28(25,26)23-9-3-2-4-10-23)14-19(20)22-21(24)13-17-12-15-5-6-16(17)11-15/h7-8,14-17H,2-6,9-13H2,1H3,(H,22,24)/t15-,16+,17+/m0/s1.
What are the key properties of 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)acetamide?
2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)acetamide has a molecular weight of 406.55 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)acetamide is sourced from PubChem (CID 11919386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).