N-[(2R)-2-hydroxy-3-piperidin-1-ium-1-ylpropyl]-4-methyl-N-(4-methylphenyl)benzenesulfonamide

C22H31N2O3S+ — CID 1394785

IUPACN-[(2R)-2-hydroxy-3-piperidin-1-ium-1-ylpropyl]-4-methyl-N-(4-methylphenyl)benzenesulfonamide
SMILESCc1ccc(N(C[C@H](O)C[NH+]2CCCCC2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C22H30N2O3S/c1-18-6-10-20(11-7-18)24(17-21(25)16-23-14-4-3-5-15-23)28(26,27)22-12-8-19(2)9-13-22/h6-13,21,25H,3-5,14-17H2,1-2H3/p+1/t21-/m1/s1
InChIKeyXFZZBBILBJGSKP-OAQYLSRUSA-O
MW403.57 g/mol
LogP1.93
Rot. Bonds7

About N-[(2R)-2-hydroxy-3-piperidin-1-ium-1-ylpropyl]-4-methyl-N-(4-methylphenyl)benzenesulfonamide

N-[(2R)-2-hydroxy-3-piperidin-1-ium-1-ylpropyl]-4-methyl-N-(4-methylphenyl)benzenesulfonamide (PubChem CID 1394785) has the molecular formula C22H31N2O3S+ and a molecular weight of 403.57 g/mol. Its IUPAC name is N-[(2R)-2-hydroxy-3-piperidin-1-ium-1-ylpropyl]-4-methyl-N-(4-methylphenyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[(2R)-2-hydroxy-3-piperidin-1-ium-1-ylpropyl]-4-methyl-N-(4-methylphenyl)benzenesulfonamide
PubChem CID1394785
Molecular FormulaC22H31N2O3S+
Molecular Weight403.57 g/mol
Exact Mass403.20
IUPAC NameN-[(2R)-2-hydroxy-3-piperidin-1-ium-1-ylpropyl]-4-methyl-N-(4-methylphenyl)benzenesulfonamide
SMILESCc1ccc(N(C[C@H](O)C[NH+]2CCCCC2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C22H30N2O3S/c1-18-6-10-20(11-7-18)24(17-21(25)16-23-14-4-3-5-15-23)28(26,27)22-12-8-19(2)9-13-22/h6-13,21,25H,3-5,14-17H2,1-2H3/p+1/t21-/m1/s1
InChIKeyXFZZBBILBJGSKP-OAQYLSRUSA-O
XLogP1.93
TPSA62.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.57
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2R)-2-hydroxy-3-piperidin-1-ium-1-ylpropyl]-N-(4-methylphenyl)benzenesulfonamide
CID 1415907
N-[(2R)-2-hydroxy-3-pyrrolidin-1-ium-1-ylpropyl]-N-(4-methylphenyl)benzenesulfonamide
CID 1420558
N-(2-hydroxy-3-pyrrolidin-1-ium-1-ylpropyl)-N-(4-methylphenyl)benzenesulfonamide chloride
CID 44657966
N-[(2S)-2-hydroxy-3-morpholin-4-ium-4-ylpropyl]-4-methyl-N-(4-methylphenyl)benzenesulfonamide
CID 6960214
N-(2-hydroxy-3-morpholin-4-ium-4-ylpropyl)-4-methyl-N-(4-methylphenyl)benzenesulfonamide chloride
CID 44654672
N-(2-hydroxy-3-morpholin-4-ium-4-ylpropyl)-4-methyl-N-phenylbenzenesulfonamide
CID 3451825
N-(2-hydroxy-3-morpholin-4-ium-4-ylpropyl)-N-(4-methylphenyl)benzenesulfonamide
CID 4040881
N-[(2R)-2-hydroxy-3-morpholin-4-ium-4-ylpropyl]-4-methyl-N-phenylbenzenesulfonamide
CID 7429800
N-[(2S)-2-hydroxy-3-morpholin-4-ium-4-ylpropyl]-N-(4-methylphenyl)benzenesulfonamide
CID 1390099
N-[(2S)-2-hydroxy-3-piperidin-1-ium-1-ylpropyl]-N-(4-methoxyphenyl)benzenesulfonamide
CID 6963649
N-[(2R)-2-hydroxy-3-pyrrolidin-1-ium-1-ylpropyl]-4-methyl-N-naphthalen-1-ylbenzenesulfonamide
CID 6971071
N-(2,5-dichlorophenyl)-N-(2-hydroxy-3-morpholin-4-ium-4-ylpropyl)-4-methylbenzenesulfonamide chloride
CID 44654829

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-hydroxy-3-piperidin-1-ium-1-ylpropyl]-4-methyl-N-(4-methylphenyl)benzenesulfonamide?
The IUPAC name of N-[(2R)-2-hydroxy-3-piperidin-1-ium-1-ylpropyl]-4-methyl-N-(4-methylphenyl)benzenesulfonamide (CID 1394785) is N-[(2R)-2-hydroxy-3-piperidin-1-ium-1-ylpropyl]-4-methyl-N-(4-methylphenyl)benzenesulfonamide.
What is the SMILES notation for N-[(2R)-2-hydroxy-3-piperidin-1-ium-1-ylpropyl]-4-methyl-N-(4-methylphenyl)benzenesulfonamide?
The canonical SMILES for N-[(2R)-2-hydroxy-3-piperidin-1-ium-1-ylpropyl]-4-methyl-N-(4-methylphenyl)benzenesulfonamide is Cc1ccc(N(C[C@H](O)C[NH+]2CCCCC2)S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of N-[(2R)-2-hydroxy-3-piperidin-1-ium-1-ylpropyl]-4-methyl-N-(4-methylphenyl)benzenesulfonamide?
The InChIKey is XFZZBBILBJGSKP-OAQYLSRUSA-O. The full InChI is InChI=1S/C22H30N2O3S/c1-18-6-10-20(11-7-18)24(17-21(25)16-23-14-4-3-5-15-23)28(26,27)22-12-8-19(2)9-13-22/h6-13,21,25H,3-5,14-17H2,1-2H3/p+1/t21-/m1/s1.
What are the key properties of N-[(2R)-2-hydroxy-3-piperidin-1-ium-1-ylpropyl]-4-methyl-N-(4-methylphenyl)benzenesulfonamide?
N-[(2R)-2-hydroxy-3-piperidin-1-ium-1-ylpropyl]-4-methyl-N-(4-methylphenyl)benzenesulfonamide has a molecular weight of 403.57 g/mol, XLogP of 1.93, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-hydroxy-3-piperidin-1-ium-1-ylpropyl]-4-methyl-N-(4-methylphenyl)benzenesulfonamide is sourced from PubChem (CID 1394785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).