4-(4-benzylpiperidin-1-yl)sulfonyl-N-hexylaniline

C24H34N2O2S — CID 110826840

IUPAC4-(4-benzylpiperidin-1-yl)sulfonyl-N-hexylaniline
SMILESCCCCCCNc1ccc(S(=O)(=O)N2CCC(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C24H34N2O2S/c1-2-3-4-8-17-25-23-11-13-24(14-12-23)29(27,28)26-18-15-22(16-19-26)20-21-9-6-5-7-10-21/h5-7,9-14,22,25H,2-4,8,15-20H2,1H3
InChIKeyBRPRLTYKZAHPKA-UHFFFAOYSA-N
MW414.62 g/mol
LogP5.32
Rot. Bonds10

About 4-(4-benzylpiperidin-1-yl)sulfonyl-N-hexylaniline

4-(4-benzylpiperidin-1-yl)sulfonyl-N-hexylaniline (PubChem CID 110826840) has the molecular formula C24H34N2O2S and a molecular weight of 414.62 g/mol. Its IUPAC name is 4-(4-benzylpiperidin-1-yl)sulfonyl-N-hexylaniline.

Molecular Properties

Compound Name4-(4-benzylpiperidin-1-yl)sulfonyl-N-hexylaniline
PubChem CID110826840
Molecular FormulaC24H34N2O2S
Molecular Weight414.62 g/mol
Exact Mass414.23
IUPAC Name4-(4-benzylpiperidin-1-yl)sulfonyl-N-hexylaniline
SMILESCCCCCCNc1ccc(S(=O)(=O)N2CCC(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C24H34N2O2S/c1-2-3-4-8-17-25-23-11-13-24(14-12-23)29(27,28)26-18-15-22(16-19-26)20-21-9-6-5-7-10-21/h5-7,9-14,22,25H,2-4,8,15-20H2,1H3
InChIKeyBRPRLTYKZAHPKA-UHFFFAOYSA-N
XLogP5.32
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.62
LogP ≤ 55.32
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

4-(4-benzylpiperidin-1-yl)sulfonyl-N-butylaniline
CID 110826779
4-benzyl-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidine
CID 3855275
2-[4-(4-benzylpiperidin-1-yl)sulfonylanilino]-1-(4-chlorophenyl)ethanone
CID 110825251
1-[4-(propylamino)phenyl]sulfonylpiperidin-4-ol
CID 62144901
N-heptyl-4-(2-methylpiperidin-1-yl)sulfonylaniline
CID 110826925
4-[4-(4-benzylpiperidin-1-yl)sulfonylphenyl]-3-pentyl-N-phenyl-1,3-thiazol-2-imine
CID 5229088
1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-2-methyl-3-pentylguanidine
CID 111128795
4-(4-methylazepan-1-yl)sulfonyl-N-propylaniline
CID 63626359
5-(4-benzylpiperidin-1-yl)sulfonyl-2-chloroaniline
CID 23120376
N-[3-(4-benzylpiperidin-1-yl)propyl]-3-chloro-4-methylaniline
CID 18539233
4-benzyl-1-(4-bromo-3-methylphenyl)sulfonylpiperidine
CID 7938048
N-[4-(4-benzylpiperidin-1-yl)sulfonylphenyl]-4-(1,3-dioxoisoindol-2-yl)butanamide
CID 3342078

Frequently Asked Questions

What is the IUPAC name of 4-(4-benzylpiperidin-1-yl)sulfonyl-N-hexylaniline?
The IUPAC name of 4-(4-benzylpiperidin-1-yl)sulfonyl-N-hexylaniline (CID 110826840) is 4-(4-benzylpiperidin-1-yl)sulfonyl-N-hexylaniline.
What is the SMILES notation for 4-(4-benzylpiperidin-1-yl)sulfonyl-N-hexylaniline?
The canonical SMILES for 4-(4-benzylpiperidin-1-yl)sulfonyl-N-hexylaniline is CCCCCCNc1ccc(S(=O)(=O)N2CCC(Cc3ccccc3)CC2)cc1.
What is the InChIKey of 4-(4-benzylpiperidin-1-yl)sulfonyl-N-hexylaniline?
The InChIKey is BRPRLTYKZAHPKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N2O2S/c1-2-3-4-8-17-25-23-11-13-24(14-12-23)29(27,28)26-18-15-22(16-19-26)20-21-9-6-5-7-10-21/h5-7,9-14,22,25H,2-4,8,15-20H2,1H3.
What are the key properties of 4-(4-benzylpiperidin-1-yl)sulfonyl-N-hexylaniline?
4-(4-benzylpiperidin-1-yl)sulfonyl-N-hexylaniline has a molecular weight of 414.62 g/mol, XLogP of 5.32, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-benzylpiperidin-1-yl)sulfonyl-N-hexylaniline is sourced from PubChem (CID 110826840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).