N-[3-(4-benzylpiperidin-1-yl)propyl]-4-(4-chlorophenyl)benzenesulfonamide

C27H31ClN2O2S — CID 162364662

IUPACN-[3-(4-benzylpiperidin-1-yl)propyl]-4-(4-chlorophenyl)benzenesulfonamide
SMILESO=S(=O)(NCCCN1CCC(Cc2ccccc2)CC1)c1ccc(-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C27H31ClN2O2S/c28-26-11-7-24(8-12-26)25-9-13-27(14-10-25)33(31,32)29-17-4-18-30-19-15-23(16-20-30)21-22-5-2-1-3-6-22/h1-3,5-14,23,29H,4,15-21H2
InChIKeyPLRQFQKAOBYRRD-UHFFFAOYSA-N
MW483.08 g/mol
LogP5.63
Rot. Bonds9

About N-[3-(4-benzylpiperidin-1-yl)propyl]-4-(4-chlorophenyl)benzenesulfonamide

N-[3-(4-benzylpiperidin-1-yl)propyl]-4-(4-chlorophenyl)benzenesulfonamide (PubChem CID 162364662) has the molecular formula C27H31ClN2O2S and a molecular weight of 483.08 g/mol. Its IUPAC name is N-[3-(4-benzylpiperidin-1-yl)propyl]-4-(4-chlorophenyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[3-(4-benzylpiperidin-1-yl)propyl]-4-(4-chlorophenyl)benzenesulfonamide
PubChem CID162364662
Molecular FormulaC27H31ClN2O2S
Molecular Weight483.08 g/mol
Exact Mass482.18
IUPAC NameN-[3-(4-benzylpiperidin-1-yl)propyl]-4-(4-chlorophenyl)benzenesulfonamide
SMILESO=S(=O)(NCCCN1CCC(Cc2ccccc2)CC1)c1ccc(-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C27H31ClN2O2S/c28-26-11-7-24(8-12-26)25-9-13-27(14-10-25)33(31,32)29-17-4-18-30-19-15-23(16-20-30)21-22-5-2-1-3-6-22/h1-3,5-14,23,29H,4,15-21H2
InChIKeyPLRQFQKAOBYRRD-UHFFFAOYSA-N
XLogP5.63
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.08
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[3-(4-benzylpiperazin-1-yl)propyl]-4-phenylbenzenesulfonamide
CID 166869256
4-butoxy-N-[3-[4-[(3-chlorophenyl)methyl]piperidin-1-yl]propyl]benzenesulfonamide
CID 162364697
N-[3-(4-benzylpiperidin-1-yl)propyl]-2,2-bis(4-chlorophenyl)acetamide
CID 122188500
4-chloro-N-(3-piperazin-1-ylpropyl)benzenesulfonamide
CID 43443247
N-[3-(4-benzylpiperidin-1-yl)propyl]-2-[3-(4-chlorophenyl)-6-oxo-4,5-dihydropyridazin-1-yl]acetamide
CID 20968221
N-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]-4-ethylbenzenesulfonamide
CID 42388771
4-(4-methylphenyl)-N-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]benzenesulfonamide
CID 118462234
4-chloro-N-[3-(2,3-dihydro-1H-inden-2-yl)propyl]benzenesulfonamide
CID 18921501
N-[3-(4-benzylpiperidin-1-yl)propyl]-3,4-dichloroaniline;hydrochloride
CID 18538685
N-[3-(4-benzylpiperidin-1-yl)propyl]-3-chloro-4-methylaniline
CID 18539233
4-(4-methylphenyl)-N-[4-(4-piperidin-1-ylpiperidin-1-yl)butyl]benzenesulfonamide
CID 123454556
N-[5-(azepan-1-yl)pentyl]benzenesulfonamide
CID 110444590

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-benzylpiperidin-1-yl)propyl]-4-(4-chlorophenyl)benzenesulfonamide?
The IUPAC name of N-[3-(4-benzylpiperidin-1-yl)propyl]-4-(4-chlorophenyl)benzenesulfonamide (CID 162364662) is N-[3-(4-benzylpiperidin-1-yl)propyl]-4-(4-chlorophenyl)benzenesulfonamide.
What is the SMILES notation for N-[3-(4-benzylpiperidin-1-yl)propyl]-4-(4-chlorophenyl)benzenesulfonamide?
The canonical SMILES for N-[3-(4-benzylpiperidin-1-yl)propyl]-4-(4-chlorophenyl)benzenesulfonamide is O=S(=O)(NCCCN1CCC(Cc2ccccc2)CC1)c1ccc(-c2ccc(Cl)cc2)cc1.
What is the InChIKey of N-[3-(4-benzylpiperidin-1-yl)propyl]-4-(4-chlorophenyl)benzenesulfonamide?
The InChIKey is PLRQFQKAOBYRRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClN2O2S/c28-26-11-7-24(8-12-26)25-9-13-27(14-10-25)33(31,32)29-17-4-18-30-19-15-23(16-20-30)21-22-5-2-1-3-6-22/h1-3,5-14,23,29H,4,15-21H2.
What are the key properties of N-[3-(4-benzylpiperidin-1-yl)propyl]-4-(4-chlorophenyl)benzenesulfonamide?
N-[3-(4-benzylpiperidin-1-yl)propyl]-4-(4-chlorophenyl)benzenesulfonamide has a molecular weight of 483.08 g/mol, XLogP of 5.63, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-benzylpiperidin-1-yl)propyl]-4-(4-chlorophenyl)benzenesulfonamide is sourced from PubChem (CID 162364662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).