4-[[(3R,4S)-4-(4-chlorophenyl)piperidin-3-yl]methoxy]-3-cyano-N-propan-2-ylbenzenesulfonamide

C22H26ClN3O3S — CID 71558728

IUPAC4-[[(3R,4S)-4-(4-chlorophenyl)piperidin-3-yl]methoxy]-3-cyano-N-propan-2-ylbenzenesulfonamide
SMILESCC(C)NS(=O)(=O)c1ccc(OC[C@H]2CNCC[C@@H]2c2ccc(Cl)cc2)c(C#N)c1
InChIInChI=1S/C22H26ClN3O3S/c1-15(2)26-30(27,28)20-7-8-22(17(11-20)12-24)29-14-18-13-25-10-9-21(18)16-3-5-19(23)6-4-16/h3-8,11,15,18,21,25-26H,9-10,13-14H2,1-2H3/t18-,21-/m1/s1
InChIKeyILFBDKXJABKTIM-WIYYLYMNSA-N
MW447.99 g/mol
LogP3.67
Rot. Bonds7

About 4-[[(3R,4S)-4-(4-chlorophenyl)piperidin-3-yl]methoxy]-3-cyano-N-propan-2-ylbenzenesulfonamide

4-[[(3R,4S)-4-(4-chlorophenyl)piperidin-3-yl]methoxy]-3-cyano-N-propan-2-ylbenzenesulfonamide (PubChem CID 71558728) has the molecular formula C22H26ClN3O3S and a molecular weight of 447.99 g/mol. Its IUPAC name is 4-[[(3R,4S)-4-(4-chlorophenyl)piperidin-3-yl]methoxy]-3-cyano-N-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name4-[[(3R,4S)-4-(4-chlorophenyl)piperidin-3-yl]methoxy]-3-cyano-N-propan-2-ylbenzenesulfonamide
PubChem CID71558728
Molecular FormulaC22H26ClN3O3S
Molecular Weight447.99 g/mol
Exact Mass447.14
IUPAC Name4-[[(3R,4S)-4-(4-chlorophenyl)piperidin-3-yl]methoxy]-3-cyano-N-propan-2-ylbenzenesulfonamide
SMILESCC(C)NS(=O)(=O)c1ccc(OC[C@H]2CNCC[C@@H]2c2ccc(Cl)cc2)c(C#N)c1
InChIInChI=1S/C22H26ClN3O3S/c1-15(2)26-30(27,28)20-7-8-22(17(11-20)12-24)29-14-18-13-25-10-9-21(18)16-3-5-19(23)6-4-16/h3-8,11,15,18,21,25-26H,9-10,13-14H2,1-2H3/t18-,21-/m1/s1
InChIKeyILFBDKXJABKTIM-WIYYLYMNSA-N
XLogP3.67
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.99
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[4-(4-chlorophenyl)piperidin-3-yl]methoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 78111126
4-[[(3S)-4-(4-chlorophenyl)piperidin-3-yl]methoxy]-2,5-difluoro-N-(2-methylpropyl)benzenesulfonamide
CID 129065728
N-[4-[[(3R,4S)-4-(4-chlorophenyl)piperidin-3-yl]methoxy]-2,5-difluorophenyl]sulfonylacetamide
CID 71559036
3-chloro-4-cyano-N-propan-2-ylbenzenesulfonamide
CID 112684851
3-chloro-4-cyano-N-[(3S)-piperidin-3-yl]benzenesulfonamide
CID 104982589
4-chloro-3-cyano-N-piperidin-3-ylbenzenesulfonamide
CID 119964211
3-chloro-4-cyano-N-piperidin-3-ylbenzenesulfonamide;hydrochloride
CID 119964435
(3S,4R)-3-[(5-bromo-2-chlorophenoxy)methyl]-4-(4-fluorophenyl)piperidine
CID 25110715
3-cyano-4-fluoro-N-[(3R)-piperidin-3-yl]benzenesulfonamide;hydrochloride
CID 120723667
4-chloro-3-cyano-N-(piperidin-3-ylmethyl)benzenesulfonamide;hydrochloride
CID 119968407
(E)-but-2-enedioic acid;3-methoxy-4-[[(3S,4R)-4-phenylpiperidin-3-yl]methoxy]benzonitrile
CID 158801324
3-cyano-4-fluoro-N-(pyrrolidin-3-ylmethyl)benzenesulfonamide;hydrochloride
CID 120720970

Frequently Asked Questions

What is the IUPAC name of 4-[[(3R,4S)-4-(4-chlorophenyl)piperidin-3-yl]methoxy]-3-cyano-N-propan-2-ylbenzenesulfonamide?
The IUPAC name of 4-[[(3R,4S)-4-(4-chlorophenyl)piperidin-3-yl]methoxy]-3-cyano-N-propan-2-ylbenzenesulfonamide (CID 71558728) is 4-[[(3R,4S)-4-(4-chlorophenyl)piperidin-3-yl]methoxy]-3-cyano-N-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for 4-[[(3R,4S)-4-(4-chlorophenyl)piperidin-3-yl]methoxy]-3-cyano-N-propan-2-ylbenzenesulfonamide?
The canonical SMILES for 4-[[(3R,4S)-4-(4-chlorophenyl)piperidin-3-yl]methoxy]-3-cyano-N-propan-2-ylbenzenesulfonamide is CC(C)NS(=O)(=O)c1ccc(OC[C@H]2CNCC[C@@H]2c2ccc(Cl)cc2)c(C#N)c1.
What is the InChIKey of 4-[[(3R,4S)-4-(4-chlorophenyl)piperidin-3-yl]methoxy]-3-cyano-N-propan-2-ylbenzenesulfonamide?
The InChIKey is ILFBDKXJABKTIM-WIYYLYMNSA-N. The full InChI is InChI=1S/C22H26ClN3O3S/c1-15(2)26-30(27,28)20-7-8-22(17(11-20)12-24)29-14-18-13-25-10-9-21(18)16-3-5-19(23)6-4-16/h3-8,11,15,18,21,25-26H,9-10,13-14H2,1-2H3/t18-,21-/m1/s1.
What are the key properties of 4-[[(3R,4S)-4-(4-chlorophenyl)piperidin-3-yl]methoxy]-3-cyano-N-propan-2-ylbenzenesulfonamide?
4-[[(3R,4S)-4-(4-chlorophenyl)piperidin-3-yl]methoxy]-3-cyano-N-propan-2-ylbenzenesulfonamide has a molecular weight of 447.99 g/mol, XLogP of 3.67, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3R,4S)-4-(4-chlorophenyl)piperidin-3-yl]methoxy]-3-cyano-N-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 71558728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).