2-chloro-N-[3-[[4-hydroxy-4-(3-phenylpropyl)piperidin-1-yl]methyl]-4-phenylcyclopentyl]-N-methylbenzenesulfonamide

C33H41ClN2O3S — CID 22982699

IUPAC2-chloro-N-[3-[[4-hydroxy-4-(3-phenylpropyl)piperidin-1-yl]methyl]-4-phenylcyclopentyl]-N-methylbenzenesulfonamide
SMILESCN(C1CC(CN2CCC(O)(CCCc3ccccc3)CC2)C(c2ccccc2)C1)S(=O)(=O)c1ccccc1Cl
InChIInChI=1S/C33H41ClN2O3S/c1-35(40(38,39)32-17-9-8-16-31(32)34)29-23-28(30(24-29)27-14-6-3-7-15-27)25-36-21-19-33(37,20-22-36)18-10-13-26-11-4-2-5-12-26/h2-9,11-12,14-17,28-30,37H,10,13,18-25H2,1H3
InChIKeyBWQDSLZTEGIYIJ-UHFFFAOYSA-N
MW581.22 g/mol
LogP6.37
Rot. Bonds10

About 2-chloro-N-[3-[[4-hydroxy-4-(3-phenylpropyl)piperidin-1-yl]methyl]-4-phenylcyclopentyl]-N-methylbenzenesulfonamide

2-chloro-N-[3-[[4-hydroxy-4-(3-phenylpropyl)piperidin-1-yl]methyl]-4-phenylcyclopentyl]-N-methylbenzenesulfonamide (PubChem CID 22982699) has the molecular formula C33H41ClN2O3S and a molecular weight of 581.22 g/mol. Its IUPAC name is 2-chloro-N-[3-[[4-hydroxy-4-(3-phenylpropyl)piperidin-1-yl]methyl]-4-phenylcyclopentyl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name2-chloro-N-[3-[[4-hydroxy-4-(3-phenylpropyl)piperidin-1-yl]methyl]-4-phenylcyclopentyl]-N-methylbenzenesulfonamide
PubChem CID22982699
Molecular FormulaC33H41ClN2O3S
Molecular Weight581.22 g/mol
Exact Mass580.25
IUPAC Name2-chloro-N-[3-[[4-hydroxy-4-(3-phenylpropyl)piperidin-1-yl]methyl]-4-phenylcyclopentyl]-N-methylbenzenesulfonamide
SMILESCN(C1CC(CN2CCC(O)(CCCc3ccccc3)CC2)C(c2ccccc2)C1)S(=O)(=O)c1ccccc1Cl
InChIInChI=1S/C33H41ClN2O3S/c1-35(40(38,39)32-17-9-8-16-31(32)34)29-23-28(30(24-29)27-14-6-3-7-15-27)25-36-21-19-33(37,20-22-36)18-10-13-26-11-4-2-5-12-26/h2-9,11-12,14-17,28-30,37H,10,13,18-25H2,1H3
InChIKeyBWQDSLZTEGIYIJ-UHFFFAOYSA-N
XLogP6.37
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.22
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-[[4-hydroxy-4-(3-phenylpropyl)piperidin-1-yl]methyl]-4-phenylcyclopentyl]-N-methyl-4-(trifluoromethoxy)benzenesulfonamide
CID 22982736
N-[(3S,4S)-3-[[4-hydroxy-4-(3-phenylpropyl)piperidin-1-yl]methyl]-4-phenylcyclopentyl]-N-methylbenzamide;N-methyl-N-[(3S,4S)-3-phenyl-4-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]cyclopentyl]benzamide
CID 91356325
N-methyl-N-[3-phenyl-4-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]cyclopentyl]benzamide
CID 22982753
tert-butyl N-methyl-N-[3-phenyl-4-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]cyclopentyl]carbamate
CID 22982761
benzyl N-[1-[[4-[benzenesulfonyl(methyl)amino]-2-phenylcyclopentyl]methyl]piperidin-4-yl]-N-ethylcarbamate
CID 18345148
1-[[(3R)-1-[(2-chlorophenyl)methyl]pyrrolidin-3-yl]methyl]-4-(3-phenylpropyl)piperidin-4-ol
CID 142015485
1-[[1-[(2,3-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-(3-phenylpropyl)piperidin-4-ol
CID 20694329
2-chloro-N-cyclopropyl-N-methylbenzenesulfonamide
CID 110726799
1-methyl-4-(3-phenylpropyl)piperidin-4-ol
CID 65146368
N-[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-phenylcyclopentyl]-N-methylbenzamide;3-fluoro-N-[(3S,4S)-3-[[4-[3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]-N-methylbenzenesulfonamide;N-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]cyclopentyl]-N-methylbenzamide;N-[(3S,4S)-3-[[4-hydroxy-4-(3-phenylpropyl)piperidin-1-yl]methyl]-4-phenylcyclopentyl]-N-methylbenzenesulfonamide;N-[(3S,4S)-3-[[4-hydroxy-4-(3-phenylpropyl)piperidin-1-yl]methyl]-4-phenylcyclopentyl]-N-methylmethanesulfonamide;N-methyl-N-[(3S,4S)-3-phenyl-4-[[4-[propyl(pyrimidin-2-yl)amino]piperidin-1-yl]methyl]cyclopentyl]benzamide
CID 162144967
N-methyl-N-[(1R,3S,4S)-3-phenyl-4-[[4-[propyl(pyrimidin-2-yl)amino]piperidin-1-yl]methyl]cyclopentyl]benzenesulfonamide
CID 70032518
1-(2-chlorophenyl)-4-[(2-phenylcyclopropyl)methyl]piperazine;hydrobromide
CID 18613652

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-[[4-hydroxy-4-(3-phenylpropyl)piperidin-1-yl]methyl]-4-phenylcyclopentyl]-N-methylbenzenesulfonamide?
The IUPAC name of 2-chloro-N-[3-[[4-hydroxy-4-(3-phenylpropyl)piperidin-1-yl]methyl]-4-phenylcyclopentyl]-N-methylbenzenesulfonamide (CID 22982699) is 2-chloro-N-[3-[[4-hydroxy-4-(3-phenylpropyl)piperidin-1-yl]methyl]-4-phenylcyclopentyl]-N-methylbenzenesulfonamide.
What is the SMILES notation for 2-chloro-N-[3-[[4-hydroxy-4-(3-phenylpropyl)piperidin-1-yl]methyl]-4-phenylcyclopentyl]-N-methylbenzenesulfonamide?
The canonical SMILES for 2-chloro-N-[3-[[4-hydroxy-4-(3-phenylpropyl)piperidin-1-yl]methyl]-4-phenylcyclopentyl]-N-methylbenzenesulfonamide is CN(C1CC(CN2CCC(O)(CCCc3ccccc3)CC2)C(c2ccccc2)C1)S(=O)(=O)c1ccccc1Cl.
What is the InChIKey of 2-chloro-N-[3-[[4-hydroxy-4-(3-phenylpropyl)piperidin-1-yl]methyl]-4-phenylcyclopentyl]-N-methylbenzenesulfonamide?
The InChIKey is BWQDSLZTEGIYIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41ClN2O3S/c1-35(40(38,39)32-17-9-8-16-31(32)34)29-23-28(30(24-29)27-14-6-3-7-15-27)25-36-21-19-33(37,20-22-36)18-10-13-26-11-4-2-5-12-26/h2-9,11-12,14-17,28-30,37H,10,13,18-25H2,1H3.
What are the key properties of 2-chloro-N-[3-[[4-hydroxy-4-(3-phenylpropyl)piperidin-1-yl]methyl]-4-phenylcyclopentyl]-N-methylbenzenesulfonamide?
2-chloro-N-[3-[[4-hydroxy-4-(3-phenylpropyl)piperidin-1-yl]methyl]-4-phenylcyclopentyl]-N-methylbenzenesulfonamide has a molecular weight of 581.22 g/mol, XLogP of 6.37, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-[[4-hydroxy-4-(3-phenylpropyl)piperidin-1-yl]methyl]-4-phenylcyclopentyl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 22982699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).