4-[[2-[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl]sulfonylmethyl]-N-methylbenzamide

C20H28N2O4S — CID 124777634

IUPAC4-[[2-[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl]sulfonylmethyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(CS(=O)(=O)CC(=O)N[C@@H](C)[C@H]2C[C@H]3CC[C@H]2C3)cc1
InChIInChI=1S/C20H28N2O4S/c1-13(18-10-15-5-8-17(18)9-15)22-19(23)12-27(25,26)11-14-3-6-16(7-4-14)20(24)21-2/h3-4,6-7,13,15,17-18H,5,8-12H2,1-2H3,(H,21,24)(H,22,23)/t13-,15-,17-,18+/m0/s1
InChIKeyOSQAJIRNRBTROU-QXRTWZOPSA-N
MW392.52 g/mol
LogP1.90
Rot. Bonds7

About 4-[[2-[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl]sulfonylmethyl]-N-methylbenzamide

4-[[2-[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl]sulfonylmethyl]-N-methylbenzamide (PubChem CID 124777634) has the molecular formula C20H28N2O4S and a molecular weight of 392.52 g/mol. Its IUPAC name is 4-[[2-[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl]sulfonylmethyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[[2-[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl]sulfonylmethyl]-N-methylbenzamide
PubChem CID124777634
Molecular FormulaC20H28N2O4S
Molecular Weight392.52 g/mol
Exact Mass392.18
IUPAC Name4-[[2-[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl]sulfonylmethyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(CS(=O)(=O)CC(=O)N[C@@H](C)[C@H]2C[C@H]3CC[C@H]2C3)cc1
InChIInChI=1S/C20H28N2O4S/c1-13(18-10-15-5-8-17(18)9-15)22-19(23)12-27(25,26)11-14-3-6-16(7-4-14)20(24)21-2/h3-4,6-7,13,15,17-18H,5,8-12H2,1-2H3,(H,21,24)(H,22,23)/t13-,15-,17-,18+/m0/s1
InChIKeyOSQAJIRNRBTROU-QXRTWZOPSA-N
XLogP1.90
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.52
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-methylsulfonylacetamide
CID 98784730
N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(cyclohexylmethylsulfonyl)acetamide
CID 98786937
N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(4-chlorophenyl)acetamide
CID 129376605
N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(4-chlorophenyl)acetamide
CID 129376608
N-[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl]-4-ethoxybenzamide
CID 51163159
N-[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-chlorobenzamide
CID 98202188
N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-chlorobenzamide
CID 6979705
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3,3-diphenylpropanamide
CID 4526880
N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-(4-methylphenyl)-4-oxobutanamide
CID 98613263
N-[3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-3-oxopropyl]-4-chlorobenzamide
CID 42908953
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-bromoacetamide
CID 60651144
N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-methoxybenzamide
CID 98233696

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl]sulfonylmethyl]-N-methylbenzamide?
The IUPAC name of 4-[[2-[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl]sulfonylmethyl]-N-methylbenzamide (CID 124777634) is 4-[[2-[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl]sulfonylmethyl]-N-methylbenzamide.
What is the SMILES notation for 4-[[2-[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl]sulfonylmethyl]-N-methylbenzamide?
The canonical SMILES for 4-[[2-[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl]sulfonylmethyl]-N-methylbenzamide is CNC(=O)c1ccc(CS(=O)(=O)CC(=O)N[C@@H](C)[C@H]2C[C@H]3CC[C@H]2C3)cc1.
What is the InChIKey of 4-[[2-[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl]sulfonylmethyl]-N-methylbenzamide?
The InChIKey is OSQAJIRNRBTROU-QXRTWZOPSA-N. The full InChI is InChI=1S/C20H28N2O4S/c1-13(18-10-15-5-8-17(18)9-15)22-19(23)12-27(25,26)11-14-3-6-16(7-4-14)20(24)21-2/h3-4,6-7,13,15,17-18H,5,8-12H2,1-2H3,(H,21,24)(H,22,23)/t13-,15-,17-,18+/m0/s1.
What are the key properties of 4-[[2-[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl]sulfonylmethyl]-N-methylbenzamide?
4-[[2-[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl]sulfonylmethyl]-N-methylbenzamide has a molecular weight of 392.52 g/mol, XLogP of 1.90, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl]sulfonylmethyl]-N-methylbenzamide is sourced from PubChem (CID 124777634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).