2-methoxy-4,5-dimethyl-N-[(2S)-2-(4-methylphenyl)-2-morpholin-4-ium-4-ylethyl]benzenesulfonamide

C22H31N2O4S+ — CID 9125339

IUPAC2-methoxy-4,5-dimethyl-N-[(2S)-2-(4-methylphenyl)-2-morpholin-4-ium-4-ylethyl]benzenesulfonamide
SMILESCOc1cc(C)c(C)cc1S(=O)(=O)NC[C@H](c1ccc(C)cc1)[NH+]1CCOCC1
InChIInChI=1S/C22H30N2O4S/c1-16-5-7-19(8-6-16)20(24-9-11-28-12-10-24)15-23-29(25,26)22-14-18(3)17(2)13-21(22)27-4/h5-8,13-14,20,23H,9-12,15H2,1-4H3/p+1/t20-/m1/s1
InChIKeyZBYNKLKMIUEUJU-HXUWFJFHSA-O
MW419.57 g/mol
LogP1.56
Rot. Bonds7

About 2-methoxy-4,5-dimethyl-N-[(2S)-2-(4-methylphenyl)-2-morpholin-4-ium-4-ylethyl]benzenesulfonamide

2-methoxy-4,5-dimethyl-N-[(2S)-2-(4-methylphenyl)-2-morpholin-4-ium-4-ylethyl]benzenesulfonamide (PubChem CID 9125339) has the molecular formula C22H31N2O4S+ and a molecular weight of 419.57 g/mol. Its IUPAC name is 2-methoxy-4,5-dimethyl-N-[(2S)-2-(4-methylphenyl)-2-morpholin-4-ium-4-ylethyl]benzenesulfonamide.

Molecular Properties

Compound Name2-methoxy-4,5-dimethyl-N-[(2S)-2-(4-methylphenyl)-2-morpholin-4-ium-4-ylethyl]benzenesulfonamide
PubChem CID9125339
Molecular FormulaC22H31N2O4S+
Molecular Weight419.57 g/mol
Exact Mass419.20
IUPAC Name2-methoxy-4,5-dimethyl-N-[(2S)-2-(4-methylphenyl)-2-morpholin-4-ium-4-ylethyl]benzenesulfonamide
SMILESCOc1cc(C)c(C)cc1S(=O)(=O)NC[C@H](c1ccc(C)cc1)[NH+]1CCOCC1
InChIInChI=1S/C22H30N2O4S/c1-16-5-7-19(8-6-16)20(24-9-11-28-12-10-24)15-23-29(25,26)22-14-18(3)17(2)13-21(22)27-4/h5-8,13-14,20,23H,9-12,15H2,1-4H3/p+1/t20-/m1/s1
InChIKeyZBYNKLKMIUEUJU-HXUWFJFHSA-O
XLogP1.56
TPSA69.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.57
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-methoxy-4,5-dimethyl-N-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]benzenesulfonamide
CID 22694281
2-methoxy-4,5-dimethyl-N-[(2S)-2-(4-methylphenyl)-2-morpholin-4-ylethyl]benzenesulfonamide
CID 9125340
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]-2,4-dimethylbenzenesulfonamide
CID 7498210
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-2-methoxy-5-methylbenzenesulfonamide
CID 7498027
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]-4-methylbenzenesulfonamide
CID 7498204
2-methoxy-4,5-dimethyl-N-(2-methylpropyl)benzenesulfonamide
CID 43845640
4-methoxy-N-[(2S)-2-(4-methylphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]benzenesulfonamide
CID 7384805
5-bromo-2-methoxy-4-methyl-N-(2-morpholin-4-ium-4-ylethyl)benzenesulfonamide
CID 6978351
5-fluoro-2-methoxy-N-[(2R)-2-(4-methylphenyl)-2-morpholin-4-ylethyl]benzenesulfonamide
CID 30835930
N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ium-4-ylethyl]-4-methoxybenzenesulfonamide
CID 7285871
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-4-methoxy-3-methylbenzenesulfonamide
CID 7498021
2-methoxy-4,5-dimethyl-N-[(2S)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-morpholin-4-ylethyl]benzenesulfonamide
CID 30578352

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4,5-dimethyl-N-[(2S)-2-(4-methylphenyl)-2-morpholin-4-ium-4-ylethyl]benzenesulfonamide?
The IUPAC name of 2-methoxy-4,5-dimethyl-N-[(2S)-2-(4-methylphenyl)-2-morpholin-4-ium-4-ylethyl]benzenesulfonamide (CID 9125339) is 2-methoxy-4,5-dimethyl-N-[(2S)-2-(4-methylphenyl)-2-morpholin-4-ium-4-ylethyl]benzenesulfonamide.
What is the SMILES notation for 2-methoxy-4,5-dimethyl-N-[(2S)-2-(4-methylphenyl)-2-morpholin-4-ium-4-ylethyl]benzenesulfonamide?
The canonical SMILES for 2-methoxy-4,5-dimethyl-N-[(2S)-2-(4-methylphenyl)-2-morpholin-4-ium-4-ylethyl]benzenesulfonamide is COc1cc(C)c(C)cc1S(=O)(=O)NC[C@H](c1ccc(C)cc1)[NH+]1CCOCC1.
What is the InChIKey of 2-methoxy-4,5-dimethyl-N-[(2S)-2-(4-methylphenyl)-2-morpholin-4-ium-4-ylethyl]benzenesulfonamide?
The InChIKey is ZBYNKLKMIUEUJU-HXUWFJFHSA-O. The full InChI is InChI=1S/C22H30N2O4S/c1-16-5-7-19(8-6-16)20(24-9-11-28-12-10-24)15-23-29(25,26)22-14-18(3)17(2)13-21(22)27-4/h5-8,13-14,20,23H,9-12,15H2,1-4H3/p+1/t20-/m1/s1.
What are the key properties of 2-methoxy-4,5-dimethyl-N-[(2S)-2-(4-methylphenyl)-2-morpholin-4-ium-4-ylethyl]benzenesulfonamide?
2-methoxy-4,5-dimethyl-N-[(2S)-2-(4-methylphenyl)-2-morpholin-4-ium-4-ylethyl]benzenesulfonamide has a molecular weight of 419.57 g/mol, XLogP of 1.56, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4,5-dimethyl-N-[(2S)-2-(4-methylphenyl)-2-morpholin-4-ium-4-ylethyl]benzenesulfonamide is sourced from PubChem (CID 9125339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).