N-[(2S)-2-hydroxy-3-morpholin-4-ium-4-ylpropyl]-4-methyl-N-(4-methylphenyl)benzenesulfonamide

C21H29N2O4S+ — CID 6960214

IUPACN-[(2S)-2-hydroxy-3-morpholin-4-ium-4-ylpropyl]-4-methyl-N-(4-methylphenyl)benzenesulfonamide
SMILESCc1ccc(N(C[C@@H](O)C[NH+]2CCOCC2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C21H28N2O4S/c1-17-3-7-19(8-4-17)23(16-20(24)15-22-11-13-27-14-12-22)28(25,26)21-9-5-18(2)6-10-21/h3-10,20,24H,11-16H2,1-2H3/p+1/t20-/m0/s1
InChIKeyIIESQSBUCBQKSC-FQEVSTJZSA-O
MW405.54 g/mol
LogP0.77
Rot. Bonds7

About N-[(2S)-2-hydroxy-3-morpholin-4-ium-4-ylpropyl]-4-methyl-N-(4-methylphenyl)benzenesulfonamide

N-[(2S)-2-hydroxy-3-morpholin-4-ium-4-ylpropyl]-4-methyl-N-(4-methylphenyl)benzenesulfonamide (PubChem CID 6960214) has the molecular formula C21H29N2O4S+ and a molecular weight of 405.54 g/mol. Its IUPAC name is N-[(2S)-2-hydroxy-3-morpholin-4-ium-4-ylpropyl]-4-methyl-N-(4-methylphenyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[(2S)-2-hydroxy-3-morpholin-4-ium-4-ylpropyl]-4-methyl-N-(4-methylphenyl)benzenesulfonamide
PubChem CID6960214
Molecular FormulaC21H29N2O4S+
Molecular Weight405.54 g/mol
Exact Mass405.18
IUPAC NameN-[(2S)-2-hydroxy-3-morpholin-4-ium-4-ylpropyl]-4-methyl-N-(4-methylphenyl)benzenesulfonamide
SMILESCc1ccc(N(C[C@@H](O)C[NH+]2CCOCC2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C21H28N2O4S/c1-17-3-7-19(8-4-17)23(16-20(24)15-22-11-13-27-14-12-22)28(25,26)21-9-5-18(2)6-10-21/h3-10,20,24H,11-16H2,1-2H3/p+1/t20-/m0/s1
InChIKeyIIESQSBUCBQKSC-FQEVSTJZSA-O
XLogP0.77
TPSA71.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[(2S)-2-hydroxy-3-morpholin-4-ium-4-ylpropyl]-4-methyl-N-(4-methylphenyl)benzenesulfonamide 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-(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)-N-(4-methylphenyl)benzenesulfonamide
CID 4040881
N-(2-hydroxy-3-morpholin-4-ium-4-ylpropyl)-4-methyl-N-phenylbenzenesulfonamide
CID 3451825
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-[(2R)-2-hydroxy-3-piperidin-1-ium-1-ylpropyl]-4-methyl-N-(4-methylphenyl)benzenesulfonamide
CID 1394785
N-[(2R)-2-hydroxy-3-pyrrolidin-1-ium-1-ylpropyl]-N-(4-methylphenyl)benzenesulfonamide
CID 1420558
N-[(2R)-2-hydroxy-3-piperidin-1-ium-1-ylpropyl]-N-(4-methylphenyl)benzenesulfonamide
CID 1415907
N-(2-hydroxy-3-pyrrolidin-1-ium-1-ylpropyl)-N-(4-methylphenyl)benzenesulfonamide chloride
CID 44657966
N-(2,5-dichlorophenyl)-N-(2-hydroxy-3-morpholin-4-ium-4-ylpropyl)-4-methylbenzenesulfonamide chloride
CID 44654829
N-[(2R)-2-hydroxy-3-pyrrolidin-1-ium-1-ylpropyl]-4-methyl-N-naphthalen-1-ylbenzenesulfonamide
CID 6971071
N-[(2S)-2-hydroxy-3-piperidin-1-ium-1-ylpropyl]-N-(4-methoxyphenyl)benzenesulfonamide
CID 6963649

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-hydroxy-3-morpholin-4-ium-4-ylpropyl]-4-methyl-N-(4-methylphenyl)benzenesulfonamide?
The IUPAC name of N-[(2S)-2-hydroxy-3-morpholin-4-ium-4-ylpropyl]-4-methyl-N-(4-methylphenyl)benzenesulfonamide (CID 6960214) is N-[(2S)-2-hydroxy-3-morpholin-4-ium-4-ylpropyl]-4-methyl-N-(4-methylphenyl)benzenesulfonamide.
What is the SMILES notation for N-[(2S)-2-hydroxy-3-morpholin-4-ium-4-ylpropyl]-4-methyl-N-(4-methylphenyl)benzenesulfonamide?
The canonical SMILES for N-[(2S)-2-hydroxy-3-morpholin-4-ium-4-ylpropyl]-4-methyl-N-(4-methylphenyl)benzenesulfonamide is Cc1ccc(N(C[C@@H](O)C[NH+]2CCOCC2)S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of N-[(2S)-2-hydroxy-3-morpholin-4-ium-4-ylpropyl]-4-methyl-N-(4-methylphenyl)benzenesulfonamide?
The InChIKey is IIESQSBUCBQKSC-FQEVSTJZSA-O. The full InChI is InChI=1S/C21H28N2O4S/c1-17-3-7-19(8-4-17)23(16-20(24)15-22-11-13-27-14-12-22)28(25,26)21-9-5-18(2)6-10-21/h3-10,20,24H,11-16H2,1-2H3/p+1/t20-/m0/s1.
What are the key properties of N-[(2S)-2-hydroxy-3-morpholin-4-ium-4-ylpropyl]-4-methyl-N-(4-methylphenyl)benzenesulfonamide?
N-[(2S)-2-hydroxy-3-morpholin-4-ium-4-ylpropyl]-4-methyl-N-(4-methylphenyl)benzenesulfonamide has a molecular weight of 405.54 g/mol, XLogP of 0.77, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-hydroxy-3-morpholin-4-ium-4-ylpropyl]-4-methyl-N-(4-methylphenyl)benzenesulfonamide is sourced from PubChem (CID 6960214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).