N-(2-hydroxy-3-morpholin-4-ium-4-ylpropyl)-4-methyl-N-(4-methylphenyl)benzenesulfonamide chloride

C21H29ClN2O4S — CID 44654672

IUPACN-(2-hydroxy-3-morpholin-4-ium-4-ylpropyl)-4-methyl-N-(4-methylphenyl)benzenesulfonamide chloride
SMILESCc1ccc(N(CC(O)C[NH+]2CCOCC2)S(=O)(=O)c2ccc(C)cc2)cc1.[Cl-]
InChIInChI=1S/C21H28N2O4S.ClH/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;1H
InChIKeyQFXSJIZUBAHXPD-UHFFFAOYSA-N
MW440.99 g/mol
LogP-2.22
Rot. Bonds7

About N-(2-hydroxy-3-morpholin-4-ium-4-ylpropyl)-4-methyl-N-(4-methylphenyl)benzenesulfonamide chloride

N-(2-hydroxy-3-morpholin-4-ium-4-ylpropyl)-4-methyl-N-(4-methylphenyl)benzenesulfonamide chloride (PubChem CID 44654672) has the molecular formula C21H29ClN2O4S and a molecular weight of 440.99 g/mol. Its IUPAC name is N-(2-hydroxy-3-morpholin-4-ium-4-ylpropyl)-4-methyl-N-(4-methylphenyl)benzenesulfonamide chloride.

Molecular Properties

Compound NameN-(2-hydroxy-3-morpholin-4-ium-4-ylpropyl)-4-methyl-N-(4-methylphenyl)benzenesulfonamide chloride
PubChem CID44654672
Molecular FormulaC21H29ClN2O4S
Molecular Weight440.99 g/mol
Exact Mass440.15
IUPAC NameN-(2-hydroxy-3-morpholin-4-ium-4-ylpropyl)-4-methyl-N-(4-methylphenyl)benzenesulfonamide chloride
SMILESCc1ccc(N(CC(O)C[NH+]2CCOCC2)S(=O)(=O)c2ccc(C)cc2)cc1.[Cl-]
InChIInChI=1S/C21H28N2O4S.ClH/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;1H
InChIKeyQFXSJIZUBAHXPD-UHFFFAOYSA-N
XLogP-2.22
TPSA71.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.99
LogP ≤ 5-2.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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)-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-(2-hydroxy-3-pyrrolidin-1-ium-1-ylpropyl)-N-(4-methylphenyl)benzenesulfonamide chloride
CID 44657966
N-[(2R)-2-hydroxy-3-pyrrolidin-1-ium-1-ylpropyl]-N-(4-methylphenyl)benzenesulfonamide
CID 1420558
N-(2,5-dichlorophenyl)-N-(2-hydroxy-3-morpholin-4-ium-4-ylpropyl)-4-methylbenzenesulfonamide chloride
CID 44654829
N-[(2R)-2-hydroxy-3-piperidin-1-ium-1-ylpropyl]-N-(4-methylphenyl)benzenesulfonamide
CID 1415907
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

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxy-3-morpholin-4-ium-4-ylpropyl)-4-methyl-N-(4-methylphenyl)benzenesulfonamide chloride?
The IUPAC name of N-(2-hydroxy-3-morpholin-4-ium-4-ylpropyl)-4-methyl-N-(4-methylphenyl)benzenesulfonamide chloride (CID 44654672) is N-(2-hydroxy-3-morpholin-4-ium-4-ylpropyl)-4-methyl-N-(4-methylphenyl)benzenesulfonamide chloride.
What is the SMILES notation for N-(2-hydroxy-3-morpholin-4-ium-4-ylpropyl)-4-methyl-N-(4-methylphenyl)benzenesulfonamide chloride?
The canonical SMILES for N-(2-hydroxy-3-morpholin-4-ium-4-ylpropyl)-4-methyl-N-(4-methylphenyl)benzenesulfonamide chloride is Cc1ccc(N(CC(O)C[NH+]2CCOCC2)S(=O)(=O)c2ccc(C)cc2)cc1.[Cl-].
What is the InChIKey of N-(2-hydroxy-3-morpholin-4-ium-4-ylpropyl)-4-methyl-N-(4-methylphenyl)benzenesulfonamide chloride?
The InChIKey is QFXSJIZUBAHXPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O4S.ClH/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;1H.
What are the key properties of N-(2-hydroxy-3-morpholin-4-ium-4-ylpropyl)-4-methyl-N-(4-methylphenyl)benzenesulfonamide chloride?
N-(2-hydroxy-3-morpholin-4-ium-4-ylpropyl)-4-methyl-N-(4-methylphenyl)benzenesulfonamide chloride has a molecular weight of 440.99 g/mol, XLogP of -2.22, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxy-3-morpholin-4-ium-4-ylpropyl)-4-methyl-N-(4-methylphenyl)benzenesulfonamide chloride is sourced from PubChem (CID 44654672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).