4-[3-(4-benzylpiperidin-1-yl)propylsulfonyl]aniline

C21H28N2O2S — CID 3087548

IUPAC4-[3-(4-benzylpiperidin-1-yl)propylsulfonyl]aniline
SMILESNc1ccc(S(=O)(=O)CCCN2CCC(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C21H28N2O2S/c22-20-7-9-21(10-8-20)26(24,25)16-4-13-23-14-11-19(12-15-23)17-18-5-2-1-3-6-18/h1-3,5-10,19H,4,11-17,22H2
InChIKeyFARGCLDVEOBPEQ-UHFFFAOYSA-N
MW372.53 g/mol
LogP3.39
Rot. Bonds7

About 4-[3-(4-benzylpiperidin-1-yl)propylsulfonyl]aniline

4-[3-(4-benzylpiperidin-1-yl)propylsulfonyl]aniline (PubChem CID 3087548) has the molecular formula C21H28N2O2S and a molecular weight of 372.53 g/mol. Its IUPAC name is 4-[3-(4-benzylpiperidin-1-yl)propylsulfonyl]aniline.

Molecular Properties

Compound Name4-[3-(4-benzylpiperidin-1-yl)propylsulfonyl]aniline
PubChem CID3087548
Molecular FormulaC21H28N2O2S
Molecular Weight372.53 g/mol
Exact Mass372.19
IUPAC Name4-[3-(4-benzylpiperidin-1-yl)propylsulfonyl]aniline
SMILESNc1ccc(S(=O)(=O)CCCN2CCC(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C21H28N2O2S/c22-20-7-9-21(10-8-20)26(24,25)16-4-13-23-14-11-19(12-15-23)17-18-5-2-1-3-6-18/h1-3,5-10,19H,4,11-17,22H2
InChIKeyFARGCLDVEOBPEQ-UHFFFAOYSA-N
XLogP3.39
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.53
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-benzylpiperidin-1-yl)propylsulfonyl]aniline?
The IUPAC name of 4-[3-(4-benzylpiperidin-1-yl)propylsulfonyl]aniline (CID 3087548) is 4-[3-(4-benzylpiperidin-1-yl)propylsulfonyl]aniline.
What is the SMILES notation for 4-[3-(4-benzylpiperidin-1-yl)propylsulfonyl]aniline?
The canonical SMILES for 4-[3-(4-benzylpiperidin-1-yl)propylsulfonyl]aniline is Nc1ccc(S(=O)(=O)CCCN2CCC(Cc3ccccc3)CC2)cc1.
What is the InChIKey of 4-[3-(4-benzylpiperidin-1-yl)propylsulfonyl]aniline?
The InChIKey is FARGCLDVEOBPEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O2S/c22-20-7-9-21(10-8-20)26(24,25)16-4-13-23-14-11-19(12-15-23)17-18-5-2-1-3-6-18/h1-3,5-10,19H,4,11-17,22H2.
What are the key properties of 4-[3-(4-benzylpiperidin-1-yl)propylsulfonyl]aniline?
4-[3-(4-benzylpiperidin-1-yl)propylsulfonyl]aniline has a molecular weight of 372.53 g/mol, XLogP of 3.39, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-benzylpiperidin-1-yl)propylsulfonyl]aniline is sourced from PubChem (CID 3087548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).