(3R)-1-[2-[4-(cyanomethyl)phenoxy]acetyl]-N-cyclopentylpiperidine-3-sulfonamide

C20H27N3O4S — CID 97348821

IUPAC(3R)-1-[2-[4-(cyanomethyl)phenoxy]acetyl]-N-cyclopentylpiperidine-3-sulfonamide
SMILESN#CCc1ccc(OCC(=O)N2CCC[C@@H](S(=O)(=O)NC3CCCC3)C2)cc1
InChIInChI=1S/C20H27N3O4S/c21-12-11-16-7-9-18(10-8-16)27-15-20(24)23-13-3-6-19(14-23)28(25,26)22-17-4-1-2-5-17/h7-10,17,19,22H,1-6,11,13-15H2/t19-/m1/s1
InChIKeyYXOBWRQOFYNSRQ-LJQANCHMSA-N
MW405.52 g/mol
LogP1.98
Rot. Bonds7

About (3R)-1-[2-[4-(cyanomethyl)phenoxy]acetyl]-N-cyclopentylpiperidine-3-sulfonamide

(3R)-1-[2-[4-(cyanomethyl)phenoxy]acetyl]-N-cyclopentylpiperidine-3-sulfonamide (PubChem CID 97348821) has the molecular formula C20H27N3O4S and a molecular weight of 405.52 g/mol. Its IUPAC name is (3R)-1-[2-[4-(cyanomethyl)phenoxy]acetyl]-N-cyclopentylpiperidine-3-sulfonamide.

Molecular Properties

Compound Name(3R)-1-[2-[4-(cyanomethyl)phenoxy]acetyl]-N-cyclopentylpiperidine-3-sulfonamide
PubChem CID97348821
Molecular FormulaC20H27N3O4S
Molecular Weight405.52 g/mol
Exact Mass405.17
IUPAC Name(3R)-1-[2-[4-(cyanomethyl)phenoxy]acetyl]-N-cyclopentylpiperidine-3-sulfonamide
SMILESN#CCc1ccc(OCC(=O)N2CCC[C@@H](S(=O)(=O)NC3CCCC3)C2)cc1
InChIInChI=1S/C20H27N3O4S/c21-12-11-16-7-9-18(10-8-16)27-15-20(24)23-13-3-6-19(14-23)28(25,26)22-17-4-1-2-5-17/h7-10,17,19,22H,1-6,11,13-15H2/t19-/m1/s1
InChIKeyYXOBWRQOFYNSRQ-LJQANCHMSA-N
XLogP1.98
TPSA99.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[2-[(3R)-3-imidazol-1-ylpiperidin-1-yl]-2-oxoethoxy]phenyl]acetonitrile
CID 95313073
4-[3-(cyclopentylsulfamoyl)piperidin-1-yl]-4-oxobutanoic acid
CID 120551607
1-[2-(2-chlorophenyl)acetyl]-N-cyclopentylpiperidine-3-sulfonamide
CID 126767287
(3S)-N-cyclopentyl-1-(2-methylpropanoyl)piperidine-3-sulfonamide
CID 97348594
2-[4-[2-[(2S)-2-[(2S)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]-2-oxoethoxy]phenyl]acetonitrile
CID 95292715
2-(4-chlorophenoxy)-1-[3-(methylamino)piperidin-1-yl]ethanone
CID 62535016
(3S)-N-cyclopentyl-1-(pyridine-2-carbonyl)piperidine-3-sulfonamide
CID 97348588
2-[4-(2-cyclohexylsulfonylethoxy)phenyl]acetonitrile
CID 64691638
methyl 4-[2-(3-methylpiperidin-1-yl)-2-oxoethoxy]benzoate
CID 60624261
(3S,6R)-1-[2-[4-(cyanomethyl)phenoxy]acetyl]-6-methylpiperidine-3-carboxamide
CID 94482510
(3R)-N-cyclopentyl-1-(2,2-dimethylpropanoyl)piperidine-3-sulfonamide
CID 97348527
N-cyclohexyl-4-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]benzenesulfonamide
CID 1084693

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[2-[4-(cyanomethyl)phenoxy]acetyl]-N-cyclopentylpiperidine-3-sulfonamide?
The IUPAC name of (3R)-1-[2-[4-(cyanomethyl)phenoxy]acetyl]-N-cyclopentylpiperidine-3-sulfonamide (CID 97348821) is (3R)-1-[2-[4-(cyanomethyl)phenoxy]acetyl]-N-cyclopentylpiperidine-3-sulfonamide.
What is the SMILES notation for (3R)-1-[2-[4-(cyanomethyl)phenoxy]acetyl]-N-cyclopentylpiperidine-3-sulfonamide?
The canonical SMILES for (3R)-1-[2-[4-(cyanomethyl)phenoxy]acetyl]-N-cyclopentylpiperidine-3-sulfonamide is N#CCc1ccc(OCC(=O)N2CCC[C@@H](S(=O)(=O)NC3CCCC3)C2)cc1.
What is the InChIKey of (3R)-1-[2-[4-(cyanomethyl)phenoxy]acetyl]-N-cyclopentylpiperidine-3-sulfonamide?
The InChIKey is YXOBWRQOFYNSRQ-LJQANCHMSA-N. The full InChI is InChI=1S/C20H27N3O4S/c21-12-11-16-7-9-18(10-8-16)27-15-20(24)23-13-3-6-19(14-23)28(25,26)22-17-4-1-2-5-17/h7-10,17,19,22H,1-6,11,13-15H2/t19-/m1/s1.
What are the key properties of (3R)-1-[2-[4-(cyanomethyl)phenoxy]acetyl]-N-cyclopentylpiperidine-3-sulfonamide?
(3R)-1-[2-[4-(cyanomethyl)phenoxy]acetyl]-N-cyclopentylpiperidine-3-sulfonamide has a molecular weight of 405.52 g/mol, XLogP of 1.98, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[2-[4-(cyanomethyl)phenoxy]acetyl]-N-cyclopentylpiperidine-3-sulfonamide is sourced from PubChem (CID 97348821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).