N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)propanamide

C22H32N2O4S — CID 100561481

IUPACN-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)propanamide
SMILESCOc1ccc(S(=O)(=O)N2CCCCC2)cc1CCC(=O)N[C@H]1C[C@@H]2CC[C@@H]1C2
InChIInChI=1S/C22H32N2O4S/c1-28-21-9-8-19(29(26,27)24-11-3-2-4-12-24)15-18(21)7-10-22(25)23-20-14-16-5-6-17(20)13-16/h8-9,15-17,20H,2-7,10-14H2,1H3,(H,23,25)/t16-,17-,20+/m1/s1
InChIKeyCKBOOPKFUAIBCO-HLIPFELVSA-N
MW420.58 g/mol
LogP3.11
Rot. Bonds7

About N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)propanamide

N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)propanamide (PubChem CID 100561481) has the molecular formula C22H32N2O4S and a molecular weight of 420.58 g/mol. Its IUPAC name is N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)propanamide.

Molecular Properties

Compound NameN-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)propanamide
PubChem CID100561481
Molecular FormulaC22H32N2O4S
Molecular Weight420.58 g/mol
Exact Mass420.21
IUPAC NameN-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)propanamide
SMILESCOc1ccc(S(=O)(=O)N2CCCCC2)cc1CCC(=O)N[C@H]1C[C@@H]2CC[C@@H]1C2
InChIInChI=1S/C22H32N2O4S/c1-28-21-9-8-19(29(26,27)24-11-3-2-4-12-24)15-18(21)7-10-22(25)23-20-14-16-5-6-17(20)13-16/h8-9,15-17,20H,2-7,10-14H2,1H3,(H,23,25)/t16-,17-,20+/m1/s1
InChIKeyCKBOOPKFUAIBCO-HLIPFELVSA-N
XLogP3.11
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.58
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[5-(dimethylsulfamoyl)-2-methoxyphenyl]propanamide
CID 100770300
3-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-N-pentan-2-ylpropanamide
CID 133265330
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
3-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)-N-pentan-3-ylpropanamide
CID 100725262
N-(2,4-dimethoxyphenyl)-3-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 100718511
3-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-N-(2-methylphenyl)propanamide
CID 100747000
N-(2-bromophenyl)-3-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)propanamide
CID 100511227
3-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-N-(3-methylphenyl)propanamide
CID 100504157
methyl 4-[3-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)propanoylamino]benzoate
CID 100566364
N-[2-(4-chlorophenyl)ethyl]-3-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)propanamide
CID 100541707

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)propanamide?
The IUPAC name of N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)propanamide (CID 100561481) is N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)propanamide.
What is the SMILES notation for N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)propanamide?
The canonical SMILES for N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)propanamide is COc1ccc(S(=O)(=O)N2CCCCC2)cc1CCC(=O)N[C@H]1C[C@@H]2CC[C@@H]1C2.
What is the InChIKey of N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)propanamide?
The InChIKey is CKBOOPKFUAIBCO-HLIPFELVSA-N. The full InChI is InChI=1S/C22H32N2O4S/c1-28-21-9-8-19(29(26,27)24-11-3-2-4-12-24)15-18(21)7-10-22(25)23-20-14-16-5-6-17(20)13-16/h8-9,15-17,20H,2-7,10-14H2,1H3,(H,23,25)/t16-,17-,20+/m1/s1.
What are the key properties of N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)propanamide?
N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)propanamide has a molecular weight of 420.58 g/mol, XLogP of 3.11, 7 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]-3-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)propanamide is sourced from PubChem (CID 100561481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).