N-[methylidene-(3-methylsulfonylpropyl)-oxo-λ6-sulfanyl]-2-piperidin-1-ylaniline

C16H26N2O3S2 — CID 167701227

IUPACN-[methylidene-(3-methylsulfonylpropyl)-oxo-λ6-sulfanyl]-2-piperidin-1-ylaniline
SMILESC=S(=O)(CCCS(C)(=O)=O)Nc1ccccc1N1CCCCC1
InChIInChI=1S/C16H26N2O3S2/c1-22(19,13-8-14-23(2,20)21)17-15-9-4-5-10-16(15)18-11-6-3-7-12-18/h4-5,9-10H,1,3,6-8,11-14H2,2H3,(H,17,19)
InChIKeyKGTYTQNWLWXDAP-UHFFFAOYSA-N
MW358.53 g/mol
LogP2.15
Rot. Bonds7

About N-[methylidene-(3-methylsulfonylpropyl)-oxo-λ6-sulfanyl]-2-piperidin-1-ylaniline

N-[methylidene-(3-methylsulfonylpropyl)-oxo-λ6-sulfanyl]-2-piperidin-1-ylaniline (PubChem CID 167701227) has the molecular formula C16H26N2O3S2 and a molecular weight of 358.53 g/mol. Its IUPAC name is N-[methylidene-(3-methylsulfonylpropyl)-oxo-λ6-sulfanyl]-2-piperidin-1-ylaniline.

Molecular Properties

Compound NameN-[methylidene-(3-methylsulfonylpropyl)-oxo-λ6-sulfanyl]-2-piperidin-1-ylaniline
PubChem CID167701227
Molecular FormulaC16H26N2O3S2
Molecular Weight358.53 g/mol
Exact Mass358.14
IUPAC NameN-[methylidene-(3-methylsulfonylpropyl)-oxo-λ6-sulfanyl]-2-piperidin-1-ylaniline
SMILESC=S(=O)(CCCS(C)(=O)=O)Nc1ccccc1N1CCCCC1
InChIInChI=1S/C16H26N2O3S2/c1-22(19,13-8-14-23(2,20)21)17-15-9-4-5-10-16(15)18-11-6-3-7-12-18/h4-5,9-10H,1,3,6-8,11-14H2,2H3,(H,17,19)
InChIKeyKGTYTQNWLWXDAP-UHFFFAOYSA-N
XLogP2.15
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.53
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-N-(2-piperidin-1-ylphenyl)propane-1-sulfonamide
CID 43654348
4-bromo-N-(2-piperidin-1-ylphenyl)benzenesulfonamide
CID 2435475
N-(2-piperidin-1-ylphenyl)propanamide
CID 960826
N-methyl-4-[(2-piperidin-1-ylphenyl)sulfamoyl]benzamide
CID 17496437
4-cyano-N-(2-piperidin-1-ylphenyl)benzenesulfonamide
CID 2814037
4-(2-oxopyrrolidin-1-yl)-N-(2-piperidin-1-ylphenyl)benzenesulfonamide
CID 8823611
2-fluoro-5-methyl-N-(2-piperidin-1-ylphenyl)benzenesulfonamide
CID 60533118
4-[(2-piperidin-1-ylphenyl)sulfamoyl]benzamide
CID 51263382
N-methyl-2-pyrrolidin-1-ylaniline;hydrochloride
CID 174970195
3-methyl-N-(2-piperidin-1-ylphenyl)thiophene-2-carboxamide
CID 35728610
5-hydroxy-N-(2-piperidin-1-ylphenyl)pentanamide
CID 79199095
1-[2-(azepan-1-yl)phenyl]-3-propylurea
CID 47201899

Frequently Asked Questions

What is the IUPAC name of N-[methylidene-(3-methylsulfonylpropyl)-oxo-λ6-sulfanyl]-2-piperidin-1-ylaniline?
The IUPAC name of N-[methylidene-(3-methylsulfonylpropyl)-oxo-λ6-sulfanyl]-2-piperidin-1-ylaniline (CID 167701227) is N-[methylidene-(3-methylsulfonylpropyl)-oxo-λ6-sulfanyl]-2-piperidin-1-ylaniline.
What is the SMILES notation for N-[methylidene-(3-methylsulfonylpropyl)-oxo-λ6-sulfanyl]-2-piperidin-1-ylaniline?
The canonical SMILES for N-[methylidene-(3-methylsulfonylpropyl)-oxo-λ6-sulfanyl]-2-piperidin-1-ylaniline is C=S(=O)(CCCS(C)(=O)=O)Nc1ccccc1N1CCCCC1.
What is the InChIKey of N-[methylidene-(3-methylsulfonylpropyl)-oxo-λ6-sulfanyl]-2-piperidin-1-ylaniline?
The InChIKey is KGTYTQNWLWXDAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O3S2/c1-22(19,13-8-14-23(2,20)21)17-15-9-4-5-10-16(15)18-11-6-3-7-12-18/h4-5,9-10H,1,3,6-8,11-14H2,2H3,(H,17,19).
What are the key properties of N-[methylidene-(3-methylsulfonylpropyl)-oxo-λ6-sulfanyl]-2-piperidin-1-ylaniline?
N-[methylidene-(3-methylsulfonylpropyl)-oxo-λ6-sulfanyl]-2-piperidin-1-ylaniline has a molecular weight of 358.53 g/mol, XLogP of 2.15, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[methylidene-(3-methylsulfonylpropyl)-oxo-λ6-sulfanyl]-2-piperidin-1-ylaniline is sourced from PubChem (CID 167701227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).