N-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]-4-methylsulfonylbenzamide

C20H24ClN2O3S+ — CID 8590224

IUPACN-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]-4-methylsulfonylbenzamide
SMILESCS(=O)(=O)c1ccc(C(=O)NC2CC[NH+](Cc3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C20H23ClN2O3S/c1-27(25,26)19-8-4-16(5-9-19)20(24)22-18-10-12-23(13-11-18)14-15-2-6-17(21)7-3-15/h2-9,18H,10-14H2,1H3,(H,22,24)/p+1
InChIKeyIFZARUFUIHUWLT-UHFFFAOYSA-O
MW407.94 g/mol
LogP1.72
Rot. Bonds5

About N-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]-4-methylsulfonylbenzamide

N-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]-4-methylsulfonylbenzamide (PubChem CID 8590224) has the molecular formula C20H24ClN2O3S+ and a molecular weight of 407.94 g/mol. Its IUPAC name is N-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]-4-methylsulfonylbenzamide.

Molecular Properties

Compound NameN-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]-4-methylsulfonylbenzamide
PubChem CID8590224
Molecular FormulaC20H24ClN2O3S+
Molecular Weight407.94 g/mol
Exact Mass407.12
IUPAC NameN-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]-4-methylsulfonylbenzamide
SMILESCS(=O)(=O)c1ccc(C(=O)NC2CC[NH+](Cc3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C20H23ClN2O3S/c1-27(25,26)19-8-4-16(5-9-19)20(24)22-18-10-12-23(13-11-18)14-15-2-6-17(21)7-3-15/h2-9,18H,10-14H2,1H3,(H,22,24)/p+1
InChIKeyIFZARUFUIHUWLT-UHFFFAOYSA-O
XLogP1.72
TPSA67.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.94
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze N-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]-4-methylsulfonylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]-4-propan-2-ylbenzamide
CID 8589992
N-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]-4-methylsulfanylbenzamide
CID 8590292
N-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]-3-fluoro-4-methylbenzamide
CID 8934739
N-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]-3,4-dimethoxybenzamide
CID 8590009
N-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]-2,5-dimethylbenzamide
CID 8590026
N-[(1R,2R)-2-[2-(4-chlorophenyl)ethylamino]cyclopentyl]-4-methylsulfonylbenzamide
CID 10295688
N-(1-benzylpiperidin-1-ium-4-yl)-4-pyrrolidin-1-ylsulfonylbenzamide
CID 7746205
5-chloro-N-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]-2-nitrobenzamide
CID 8590046
N-cyclopropyl-4-(morpholin-4-ium-4-ylmethyl)benzamide
CID 7457311
N-[2-[3-(4-chlorophenyl)propylamino]cyclopentyl]-4-methylsulfonylbenzamide;hydrochloride
CID 22139546
N-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]-4-oxo-4-phenylbutanamide
CID 8590176
N-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]-3,5-dimethyl-1-phenylpyrazole-4-carboxamide
CID 8590207

Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]-4-methylsulfonylbenzamide?
The IUPAC name of N-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]-4-methylsulfonylbenzamide (CID 8590224) is N-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]-4-methylsulfonylbenzamide.
What is the SMILES notation for N-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]-4-methylsulfonylbenzamide?
The canonical SMILES for N-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]-4-methylsulfonylbenzamide is CS(=O)(=O)c1ccc(C(=O)NC2CC[NH+](Cc3ccc(Cl)cc3)CC2)cc1.
What is the InChIKey of N-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]-4-methylsulfonylbenzamide?
The InChIKey is IFZARUFUIHUWLT-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H23ClN2O3S/c1-27(25,26)19-8-4-16(5-9-19)20(24)22-18-10-12-23(13-11-18)14-15-2-6-17(21)7-3-15/h2-9,18H,10-14H2,1H3,(H,22,24)/p+1.
What are the key properties of N-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]-4-methylsulfonylbenzamide?
N-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]-4-methylsulfonylbenzamide has a molecular weight of 407.94 g/mol, XLogP of 1.72, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]-4-methylsulfonylbenzamide is sourced from PubChem (CID 8590224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).