N-(2-hydroxy-1-piperidin-4-ylethyl)-3-methyl-4-[(2-methylphenyl)methylamino]benzenesulfonamide

C22H31N3O3S — CID 168763738

IUPACN-(2-hydroxy-1-piperidin-4-ylethyl)-3-methyl-4-[(2-methylphenyl)methylamino]benzenesulfonamide
SMILESCc1ccccc1CNc1ccc(S(=O)(=O)NC(CO)C2CCNCC2)cc1C
InChIInChI=1S/C22H31N3O3S/c1-16-5-3-4-6-19(16)14-24-21-8-7-20(13-17(21)2)29(27,28)25-22(15-26)18-9-11-23-12-10-18/h3-8,13,18,22-26H,9-12,14-15H2,1-2H3
InChIKeyWXOVCIYJDHPJNX-UHFFFAOYSA-N
MW417.58 g/mol
LogP2.55
Rot. Bonds8

About N-(2-hydroxy-1-piperidin-4-ylethyl)-3-methyl-4-[(2-methylphenyl)methylamino]benzenesulfonamide

N-(2-hydroxy-1-piperidin-4-ylethyl)-3-methyl-4-[(2-methylphenyl)methylamino]benzenesulfonamide (PubChem CID 168763738) has the molecular formula C22H31N3O3S and a molecular weight of 417.58 g/mol. Its IUPAC name is N-(2-hydroxy-1-piperidin-4-ylethyl)-3-methyl-4-[(2-methylphenyl)methylamino]benzenesulfonamide.

Molecular Properties

Compound NameN-(2-hydroxy-1-piperidin-4-ylethyl)-3-methyl-4-[(2-methylphenyl)methylamino]benzenesulfonamide
PubChem CID168763738
Molecular FormulaC22H31N3O3S
Molecular Weight417.58 g/mol
Exact Mass417.21
IUPAC NameN-(2-hydroxy-1-piperidin-4-ylethyl)-3-methyl-4-[(2-methylphenyl)methylamino]benzenesulfonamide
SMILESCc1ccccc1CNc1ccc(S(=O)(=O)NC(CO)C2CCNCC2)cc1C
InChIInChI=1S/C22H31N3O3S/c1-16-5-3-4-6-19(16)14-24-21-8-7-20(13-17(21)2)29(27,28)25-22(15-26)18-9-11-23-12-10-18/h3-8,13,18,22-26H,9-12,14-15H2,1-2H3
InChIKeyWXOVCIYJDHPJNX-UHFFFAOYSA-N
XLogP2.55
TPSA90.46 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.58
LogP ≤ 52.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze N-(2-hydroxy-1-piperidin-4-ylethyl)-3-methyl-4-[(2-methylphenyl)methylamino]benzenesulfonamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxy-1-piperidin-4-ylethyl)-3-methyl-4-[(2-methylphenyl)methylamino]benzenesulfonamide?
The IUPAC name of N-(2-hydroxy-1-piperidin-4-ylethyl)-3-methyl-4-[(2-methylphenyl)methylamino]benzenesulfonamide (CID 168763738) is N-(2-hydroxy-1-piperidin-4-ylethyl)-3-methyl-4-[(2-methylphenyl)methylamino]benzenesulfonamide.
What is the SMILES notation for N-(2-hydroxy-1-piperidin-4-ylethyl)-3-methyl-4-[(2-methylphenyl)methylamino]benzenesulfonamide?
The canonical SMILES for N-(2-hydroxy-1-piperidin-4-ylethyl)-3-methyl-4-[(2-methylphenyl)methylamino]benzenesulfonamide is Cc1ccccc1CNc1ccc(S(=O)(=O)NC(CO)C2CCNCC2)cc1C.
What is the InChIKey of N-(2-hydroxy-1-piperidin-4-ylethyl)-3-methyl-4-[(2-methylphenyl)methylamino]benzenesulfonamide?
The InChIKey is WXOVCIYJDHPJNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O3S/c1-16-5-3-4-6-19(16)14-24-21-8-7-20(13-17(21)2)29(27,28)25-22(15-26)18-9-11-23-12-10-18/h3-8,13,18,22-26H,9-12,14-15H2,1-2H3.
What are the key properties of N-(2-hydroxy-1-piperidin-4-ylethyl)-3-methyl-4-[(2-methylphenyl)methylamino]benzenesulfonamide?
N-(2-hydroxy-1-piperidin-4-ylethyl)-3-methyl-4-[(2-methylphenyl)methylamino]benzenesulfonamide has a molecular weight of 417.58 g/mol, XLogP of 2.55, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxy-1-piperidin-4-ylethyl)-3-methyl-4-[(2-methylphenyl)methylamino]benzenesulfonamide is sourced from PubChem (CID 168763738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).