N-[3-[[4-(cyanomethyl)-4-methylpiperidin-1-yl]methyl]phenyl]ethanesulfonamide

C17H25N3O2S — CID 147386176

IUPACN-[3-[[4-(cyanomethyl)-4-methylpiperidin-1-yl]methyl]phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1cccc(CN2CCC(C)(CC#N)CC2)c1
InChIInChI=1S/C17H25N3O2S/c1-3-23(21,22)19-16-6-4-5-15(13-16)14-20-11-8-17(2,7-10-18)9-12-20/h4-6,13,19H,3,7-9,11-12,14H2,1-2H3
InChIKeyDLYHRWTZCXEKLQ-UHFFFAOYSA-N
MW335.47 g/mol
LogP2.96
Rot. Bonds6

About N-[3-[[4-(cyanomethyl)-4-methylpiperidin-1-yl]methyl]phenyl]ethanesulfonamide

N-[3-[[4-(cyanomethyl)-4-methylpiperidin-1-yl]methyl]phenyl]ethanesulfonamide (PubChem CID 147386176) has the molecular formula C17H25N3O2S and a molecular weight of 335.47 g/mol. Its IUPAC name is N-[3-[[4-(cyanomethyl)-4-methylpiperidin-1-yl]methyl]phenyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[3-[[4-(cyanomethyl)-4-methylpiperidin-1-yl]methyl]phenyl]ethanesulfonamide
PubChem CID147386176
Molecular FormulaC17H25N3O2S
Molecular Weight335.47 g/mol
Exact Mass335.17
IUPAC NameN-[3-[[4-(cyanomethyl)-4-methylpiperidin-1-yl]methyl]phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1cccc(CN2CCC(C)(CC#N)CC2)c1
InChIInChI=1S/C17H25N3O2S/c1-3-23(21,22)19-16-6-4-5-15(13-16)14-20-11-8-17(2,7-10-18)9-12-20/h4-6,13,19H,3,7-9,11-12,14H2,1-2H3
InChIKeyDLYHRWTZCXEKLQ-UHFFFAOYSA-N
XLogP2.96
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.47
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-methyl-1-[[3-(methylsulfanylamino)phenyl]methyl]piperidin-4-yl]acetonitrile
CID 145394409
N-[3-(thiomorpholin-4-ylmethyl)phenyl]ethanesulfonamide
CID 86803114
2-(1-benzyl-4-methylpiperidin-4-yl)acetonitrile;ethane
CID 145395092
ethane;2-[4-methyl-1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]acetonitrile
CID 145394661
2-[1-[(4-benzylphenyl)methyl]-4-methylpiperidin-4-yl]acetonitrile;ethane
CID 145395264
ethane;2-[4-methyl-1-[(3-methyl-4-phenylphenyl)methyl]piperidin-4-yl]acetonitrile
CID 145395051
N-[2-chloro-5-[[4-(cyanomethyl)-4-methylpiperidin-1-yl]methyl]phenyl]acetamide;ethane
CID 145394795
ethane;2-[4-methyl-1-(2-phenylethyl)piperidin-4-yl]acetonitrile
CID 145395121
N-[3-(pyrrolidin-1-ylmethyl)phenyl]propane-2-sulfonamide
CID 64590840
3-chloro-N-[3-(pyrrolidin-1-ylmethyl)phenyl]propane-1-sulfonamide
CID 60959543
3-[(4-ethyl-4-methylpiperidin-1-yl)methyl]-N-methylbenzamide
CID 146131801
N-[3-[(1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)methyl]phenyl]ethanesulfonamide
CID 17052499

Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-(cyanomethyl)-4-methylpiperidin-1-yl]methyl]phenyl]ethanesulfonamide?
The IUPAC name of N-[3-[[4-(cyanomethyl)-4-methylpiperidin-1-yl]methyl]phenyl]ethanesulfonamide (CID 147386176) is N-[3-[[4-(cyanomethyl)-4-methylpiperidin-1-yl]methyl]phenyl]ethanesulfonamide.
What is the SMILES notation for N-[3-[[4-(cyanomethyl)-4-methylpiperidin-1-yl]methyl]phenyl]ethanesulfonamide?
The canonical SMILES for N-[3-[[4-(cyanomethyl)-4-methylpiperidin-1-yl]methyl]phenyl]ethanesulfonamide is CCS(=O)(=O)Nc1cccc(CN2CCC(C)(CC#N)CC2)c1.
What is the InChIKey of N-[3-[[4-(cyanomethyl)-4-methylpiperidin-1-yl]methyl]phenyl]ethanesulfonamide?
The InChIKey is DLYHRWTZCXEKLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O2S/c1-3-23(21,22)19-16-6-4-5-15(13-16)14-20-11-8-17(2,7-10-18)9-12-20/h4-6,13,19H,3,7-9,11-12,14H2,1-2H3.
What are the key properties of N-[3-[[4-(cyanomethyl)-4-methylpiperidin-1-yl]methyl]phenyl]ethanesulfonamide?
N-[3-[[4-(cyanomethyl)-4-methylpiperidin-1-yl]methyl]phenyl]ethanesulfonamide has a molecular weight of 335.47 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[4-(cyanomethyl)-4-methylpiperidin-1-yl]methyl]phenyl]ethanesulfonamide is sourced from PubChem (CID 147386176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).