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

C22H30N2O2S — CID 110826779

IUPAC4-(4-benzylpiperidin-1-yl)sulfonyl-N-butylaniline
SMILESCCCCNc1ccc(S(=O)(=O)N2CCC(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C22H30N2O2S/c1-2-3-15-23-21-9-11-22(12-10-21)27(25,26)24-16-13-20(14-17-24)18-19-7-5-4-6-8-19/h4-12,20,23H,2-3,13-18H2,1H3
InChIKeyVYARICWCMXHKIG-UHFFFAOYSA-N
MW386.56 g/mol
LogP4.54
Rot. Bonds8

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

4-(4-benzylpiperidin-1-yl)sulfonyl-N-butylaniline (PubChem CID 110826779) has the molecular formula C22H30N2O2S and a molecular weight of 386.56 g/mol. Its IUPAC name is 4-(4-benzylpiperidin-1-yl)sulfonyl-N-butylaniline.

Molecular Properties

Compound Name4-(4-benzylpiperidin-1-yl)sulfonyl-N-butylaniline
PubChem CID110826779
Molecular FormulaC22H30N2O2S
Molecular Weight386.56 g/mol
Exact Mass386.20
IUPAC Name4-(4-benzylpiperidin-1-yl)sulfonyl-N-butylaniline
SMILESCCCCNc1ccc(S(=O)(=O)N2CCC(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C22H30N2O2S/c1-2-3-15-23-21-9-11-22(12-10-21)27(25,26)24-16-13-20(14-17-24)18-19-7-5-4-6-8-19/h4-12,20,23H,2-3,13-18H2,1H3
InChIKeyVYARICWCMXHKIG-UHFFFAOYSA-N
XLogP4.54
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.56
LogP ≤ 54.54
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-hexylaniline
CID 110826840
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
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-[4-(4-benzylpiperidin-1-yl)sulfonylphenyl]-3-pentyl-N-phenyl-1,3-thiazol-2-imine
CID 5229088
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
4-(4-methylpiperazin-1-yl)sulfonyl-N-propylaniline
CID 62148455
N-[[1-(4-ethylphenyl)sulfonylpiperidin-4-yl]methyl]-2-phenylethanamine
CID 11315184

Frequently Asked Questions

What is the IUPAC name of 4-(4-benzylpiperidin-1-yl)sulfonyl-N-butylaniline?
The IUPAC name of 4-(4-benzylpiperidin-1-yl)sulfonyl-N-butylaniline (CID 110826779) is 4-(4-benzylpiperidin-1-yl)sulfonyl-N-butylaniline.
What is the SMILES notation for 4-(4-benzylpiperidin-1-yl)sulfonyl-N-butylaniline?
The canonical SMILES for 4-(4-benzylpiperidin-1-yl)sulfonyl-N-butylaniline is CCCCNc1ccc(S(=O)(=O)N2CCC(Cc3ccccc3)CC2)cc1.
What is the InChIKey of 4-(4-benzylpiperidin-1-yl)sulfonyl-N-butylaniline?
The InChIKey is VYARICWCMXHKIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O2S/c1-2-3-15-23-21-9-11-22(12-10-21)27(25,26)24-16-13-20(14-17-24)18-19-7-5-4-6-8-19/h4-12,20,23H,2-3,13-18H2,1H3.
What are the key properties of 4-(4-benzylpiperidin-1-yl)sulfonyl-N-butylaniline?
4-(4-benzylpiperidin-1-yl)sulfonyl-N-butylaniline has a molecular weight of 386.56 g/mol, XLogP of 4.54, 8 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-butylaniline is sourced from PubChem (CID 110826779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).