4-butoxy-N-[3-[4-[(3-chlorophenyl)methyl]piperidin-1-yl]propyl]benzenesulfonamide

C25H35ClN2O3S — CID 162364697

IUPAC4-butoxy-N-[3-[4-[(3-chlorophenyl)methyl]piperidin-1-yl]propyl]benzenesulfonamide
SMILESCCCCOc1ccc(S(=O)(=O)NCCCN2CCC(Cc3cccc(Cl)c3)CC2)cc1
InChIInChI=1S/C25H35ClN2O3S/c1-2-3-18-31-24-8-10-25(11-9-24)32(29,30)27-14-5-15-28-16-12-21(13-17-28)19-22-6-4-7-23(26)20-22/h4,6-11,20-21,27H,2-3,5,12-19H2,1H3
InChIKeyVLGSATGZFFYCCS-UHFFFAOYSA-N
MW479.09 g/mol
LogP5.14
Rot. Bonds12

About 4-butoxy-N-[3-[4-[(3-chlorophenyl)methyl]piperidin-1-yl]propyl]benzenesulfonamide

4-butoxy-N-[3-[4-[(3-chlorophenyl)methyl]piperidin-1-yl]propyl]benzenesulfonamide (PubChem CID 162364697) has the molecular formula C25H35ClN2O3S and a molecular weight of 479.09 g/mol. Its IUPAC name is 4-butoxy-N-[3-[4-[(3-chlorophenyl)methyl]piperidin-1-yl]propyl]benzenesulfonamide.

Molecular Properties

Compound Name4-butoxy-N-[3-[4-[(3-chlorophenyl)methyl]piperidin-1-yl]propyl]benzenesulfonamide
PubChem CID162364697
Molecular FormulaC25H35ClN2O3S
Molecular Weight479.09 g/mol
Exact Mass478.21
IUPAC Name4-butoxy-N-[3-[4-[(3-chlorophenyl)methyl]piperidin-1-yl]propyl]benzenesulfonamide
SMILESCCCCOc1ccc(S(=O)(=O)NCCCN2CCC(Cc3cccc(Cl)c3)CC2)cc1
InChIInChI=1S/C25H35ClN2O3S/c1-2-3-18-31-24-8-10-25(11-9-24)32(29,30)27-14-5-15-28-16-12-21(13-17-28)19-22-6-4-7-23(26)20-22/h4,6-11,20-21,27H,2-3,5,12-19H2,1H3
InChIKeyVLGSATGZFFYCCS-UHFFFAOYSA-N
XLogP5.14
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.09
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(4-benzylpiperidin-1-yl)propyl]-4-(4-chlorophenyl)benzenesulfonamide
CID 162364662
2-butoxy-N-[2-[4-[(3,4-dichlorophenyl)methyl]piperidin-1-yl]ethyl]benzenesulfonamide
CID 175429372
N-[(1-benzylpiperidin-4-yl)methyl]-4-propoxybenzenesulfonamide
CID 16887822
4-butoxy-N-pentylbenzenesulfonamide
CID 139844176
N-[2-(3-chlorophenyl)ethyl]-4-(2-methoxyethoxy)benzenesulfonamide
CID 35309914
3-[(3-chlorophenyl)methyl]-1-(2-phenoxyethyl)pyrrolidine
CID 67647985
1-[(3-chlorophenyl)methyl]-4-[2-[4-(4-methylsulfonylphenyl)phenoxy]ethyl]piperidine
CID 142782102
4-(2-methoxyethoxy)-N-(3-piperidin-1-ylpropyl)benzenesulfonamide
CID 134007687
4-(3-chlorophenoxy)-N-(2-piperazin-1-ylethyl)benzenesulfonamide;dihydrochloride
CID 119966272
N-[3-(3-chlorophenyl)-5-[4-(phenylmethoxymethyl)piperidin-1-yl]pentyl]benzenesulfonamide
CID 20978929
4-propoxy-N-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]methyl]benzenesulfonamide
CID 16888065
4-butoxy-N-[(5-chloro-2-methylphenyl)methyl]benzenesulfonamide
CID 3729940

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-N-[3-[4-[(3-chlorophenyl)methyl]piperidin-1-yl]propyl]benzenesulfonamide?
The IUPAC name of 4-butoxy-N-[3-[4-[(3-chlorophenyl)methyl]piperidin-1-yl]propyl]benzenesulfonamide (CID 162364697) is 4-butoxy-N-[3-[4-[(3-chlorophenyl)methyl]piperidin-1-yl]propyl]benzenesulfonamide.
What is the SMILES notation for 4-butoxy-N-[3-[4-[(3-chlorophenyl)methyl]piperidin-1-yl]propyl]benzenesulfonamide?
The canonical SMILES for 4-butoxy-N-[3-[4-[(3-chlorophenyl)methyl]piperidin-1-yl]propyl]benzenesulfonamide is CCCCOc1ccc(S(=O)(=O)NCCCN2CCC(Cc3cccc(Cl)c3)CC2)cc1.
What is the InChIKey of 4-butoxy-N-[3-[4-[(3-chlorophenyl)methyl]piperidin-1-yl]propyl]benzenesulfonamide?
The InChIKey is VLGSATGZFFYCCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35ClN2O3S/c1-2-3-18-31-24-8-10-25(11-9-24)32(29,30)27-14-5-15-28-16-12-21(13-17-28)19-22-6-4-7-23(26)20-22/h4,6-11,20-21,27H,2-3,5,12-19H2,1H3.
What are the key properties of 4-butoxy-N-[3-[4-[(3-chlorophenyl)methyl]piperidin-1-yl]propyl]benzenesulfonamide?
4-butoxy-N-[3-[4-[(3-chlorophenyl)methyl]piperidin-1-yl]propyl]benzenesulfonamide has a molecular weight of 479.09 g/mol, XLogP of 5.14, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-N-[3-[4-[(3-chlorophenyl)methyl]piperidin-1-yl]propyl]benzenesulfonamide is sourced from PubChem (CID 162364697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).