N-[1-[2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]piperidin-4-yl]-N-methylethanesulfonamide

C17H30N2O3S — CID 98762126

IUPACN-[1-[2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]piperidin-4-yl]-N-methylethanesulfonamide
SMILESCCS(=O)(=O)N(C)C1CCN(C(=O)C[C@H]2C[C@H]3CC[C@H]2C3)CC1
InChIInChI=1S/C17H30N2O3S/c1-3-23(21,22)18(2)16-6-8-19(9-7-16)17(20)12-15-11-13-4-5-14(15)10-13/h13-16H,3-12H2,1-2H3/t13-,14-,15+/m0/s1
InChIKeySHGBSHGAJHOSQF-SOUVJXGZSA-N
MW342.51 g/mol
LogP2.09
Rot. Bonds5

About N-[1-[2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]piperidin-4-yl]-N-methylethanesulfonamide

N-[1-[2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]piperidin-4-yl]-N-methylethanesulfonamide (PubChem CID 98762126) has the molecular formula C17H30N2O3S and a molecular weight of 342.51 g/mol. Its IUPAC name is N-[1-[2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]piperidin-4-yl]-N-methylethanesulfonamide.

Molecular Properties

Compound NameN-[1-[2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]piperidin-4-yl]-N-methylethanesulfonamide
PubChem CID98762126
Molecular FormulaC17H30N2O3S
Molecular Weight342.51 g/mol
Exact Mass342.20
IUPAC NameN-[1-[2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]piperidin-4-yl]-N-methylethanesulfonamide
SMILESCCS(=O)(=O)N(C)C1CCN(C(=O)C[C@H]2C[C@H]3CC[C@H]2C3)CC1
InChIInChI=1S/C17H30N2O3S/c1-3-23(21,22)18(2)16-6-8-19(9-7-16)17(20)12-15-11-13-4-5-14(15)10-13/h13-16H,3-12H2,1-2H3/t13-,14-,15+/m0/s1
InChIKeySHGBSHGAJHOSQF-SOUVJXGZSA-N
XLogP2.09
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.51
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-acetylpiperazin-1-yl)-2-(2-bicyclo[2.2.1]heptanyl)ethanone
CID 78783667
2-(2-bicyclo[2.2.1]heptanyl)-1-(3-ethyl-4-hydroxypiperidin-1-yl)ethanone
CID 114509915
2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-1-piperidin-1-ylethanone
CID 98079735
2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-1-piperidin-1-ylethanone
CID 98079737
2-(2-bicyclo[2.2.1]heptanyl)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)ethanone
CID 47024305
2-(2-bicyclo[2.2.1]heptanyl)-1-(3-chloropyrrolidin-1-yl)ethanone
CID 63398230
1-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethanone
CID 21174323
1-(4-amino-3-methylpiperidin-1-yl)-2-(2-bicyclo[2.2.1]heptanyl)ethanone
CID 79867611
N-(2-bicyclo[2.2.1]heptanyl)-N-methylethanesulfonamide
CID 127003842
1-[4-(aminomethyl)-4-methylpiperidin-1-yl]-2-(2-bicyclo[2.2.1]heptanyl)ethanone
CID 107159957
2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 11920150
2-(2-bicyclo[2.2.1]heptanyl)-1-[4-(2-chloroethyl)piperazin-1-yl]ethanone
CID 63395212

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]piperidin-4-yl]-N-methylethanesulfonamide?
The IUPAC name of N-[1-[2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]piperidin-4-yl]-N-methylethanesulfonamide (CID 98762126) is N-[1-[2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]piperidin-4-yl]-N-methylethanesulfonamide.
What is the SMILES notation for N-[1-[2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]piperidin-4-yl]-N-methylethanesulfonamide?
The canonical SMILES for N-[1-[2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]piperidin-4-yl]-N-methylethanesulfonamide is CCS(=O)(=O)N(C)C1CCN(C(=O)C[C@H]2C[C@H]3CC[C@H]2C3)CC1.
What is the InChIKey of N-[1-[2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]piperidin-4-yl]-N-methylethanesulfonamide?
The InChIKey is SHGBSHGAJHOSQF-SOUVJXGZSA-N. The full InChI is InChI=1S/C17H30N2O3S/c1-3-23(21,22)18(2)16-6-8-19(9-7-16)17(20)12-15-11-13-4-5-14(15)10-13/h13-16H,3-12H2,1-2H3/t13-,14-,15+/m0/s1.
What are the key properties of N-[1-[2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]piperidin-4-yl]-N-methylethanesulfonamide?
N-[1-[2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]piperidin-4-yl]-N-methylethanesulfonamide has a molecular weight of 342.51 g/mol, XLogP of 2.09, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]piperidin-4-yl]-N-methylethanesulfonamide is sourced from PubChem (CID 98762126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).