2-methoxy-5-methyl-N-[(1S)-2-morpholin-4-ium-4-yl-1-phenylethyl]benzenesulfonamide

C20H27N2O4S+ — CID 8845179

IUPAC2-methoxy-5-methyl-N-[(1S)-2-morpholin-4-ium-4-yl-1-phenylethyl]benzenesulfonamide
SMILESCOc1ccc(C)cc1S(=O)(=O)N[C@H](C[NH+]1CCOCC1)c1ccccc1
InChIInChI=1S/C20H26N2O4S/c1-16-8-9-19(25-2)20(14-16)27(23,24)21-18(17-6-4-3-5-7-17)15-22-10-12-26-13-11-22/h3-9,14,18,21H,10-13,15H2,1-2H3/p+1/t18-/m1/s1
InChIKeyWGPRBTVMHPFBLW-GOSISDBHSA-O
MW391.51 g/mol
LogP0.94
Rot. Bonds7

About 2-methoxy-5-methyl-N-[(1S)-2-morpholin-4-ium-4-yl-1-phenylethyl]benzenesulfonamide

2-methoxy-5-methyl-N-[(1S)-2-morpholin-4-ium-4-yl-1-phenylethyl]benzenesulfonamide (PubChem CID 8845179) has the molecular formula C20H27N2O4S+ and a molecular weight of 391.51 g/mol. Its IUPAC name is 2-methoxy-5-methyl-N-[(1S)-2-morpholin-4-ium-4-yl-1-phenylethyl]benzenesulfonamide.

Molecular Properties

Compound Name2-methoxy-5-methyl-N-[(1S)-2-morpholin-4-ium-4-yl-1-phenylethyl]benzenesulfonamide
PubChem CID8845179
Molecular FormulaC20H27N2O4S+
Molecular Weight391.51 g/mol
Exact Mass391.17
IUPAC Name2-methoxy-5-methyl-N-[(1S)-2-morpholin-4-ium-4-yl-1-phenylethyl]benzenesulfonamide
SMILESCOc1ccc(C)cc1S(=O)(=O)N[C@H](C[NH+]1CCOCC1)c1ccccc1
InChIInChI=1S/C20H26N2O4S/c1-16-8-9-19(25-2)20(14-16)27(23,24)21-18(17-6-4-3-5-7-17)15-22-10-12-26-13-11-22/h3-9,14,18,21H,10-13,15H2,1-2H3/p+1/t18-/m1/s1
InChIKeyWGPRBTVMHPFBLW-GOSISDBHSA-O
XLogP0.94
TPSA69.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.51
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3,4-dimethyl-N-[(1R)-2-morpholin-4-ium-4-yl-1-phenylethyl]benzenesulfonamide
CID 8844996
N-[(1S)-2-morpholin-4-ium-4-yl-1-phenylethyl]benzenesulfonamide
CID 8844896
4-tert-butyl-N-[(1S)-2-morpholin-4-ium-4-yl-1-phenylethyl]benzenesulfonamide
CID 8845032
N-[(1S)-2-morpholin-4-ium-4-yl-1-phenylethyl]thiophene-2-sulfonamide
CID 8844908
(E)-N-[(1R)-1-(4-methylphenyl)-2-morpholin-4-ium-4-ylethyl]-2-phenylethenesulfonamide
CID 8844490
4-fluoro-N-[(1R)-1-(4-methylphenyl)-2-morpholin-4-ium-4-ylethyl]benzenesulfonamide
CID 8844443
(E)-N-[(1R)-2-morpholin-4-ium-4-yl-1-phenylethyl]-2-phenylethenesulfonamide
CID 8845008
N-[(1S)-1-(4-methylphenyl)-2-morpholin-4-ium-4-ylethyl]-2,3-dihydro-1H-indene-5-sulfonamide
CID 8844550
[(1S)-2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl]-(3-morpholin-4-ium-4-ylpropyl)azanium
CID 2452826
5-fluoro-2-methoxy-N-[(1S)-1-phenylpropyl]benzenesulfonamide
CID 95118942
N-[[4-(hydroxymethyl)oxan-4-yl]methyl]-2-methoxy-5-methylbenzenesulfonamide
CID 110292799
4-cyano-N-[(1R)-1-(4-methylphenyl)-2-morpholin-4-ium-4-ylethyl]benzenesulfonamide
CID 8844547

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-methyl-N-[(1S)-2-morpholin-4-ium-4-yl-1-phenylethyl]benzenesulfonamide?
The IUPAC name of 2-methoxy-5-methyl-N-[(1S)-2-morpholin-4-ium-4-yl-1-phenylethyl]benzenesulfonamide (CID 8845179) is 2-methoxy-5-methyl-N-[(1S)-2-morpholin-4-ium-4-yl-1-phenylethyl]benzenesulfonamide.
What is the SMILES notation for 2-methoxy-5-methyl-N-[(1S)-2-morpholin-4-ium-4-yl-1-phenylethyl]benzenesulfonamide?
The canonical SMILES for 2-methoxy-5-methyl-N-[(1S)-2-morpholin-4-ium-4-yl-1-phenylethyl]benzenesulfonamide is COc1ccc(C)cc1S(=O)(=O)N[C@H](C[NH+]1CCOCC1)c1ccccc1.
What is the InChIKey of 2-methoxy-5-methyl-N-[(1S)-2-morpholin-4-ium-4-yl-1-phenylethyl]benzenesulfonamide?
The InChIKey is WGPRBTVMHPFBLW-GOSISDBHSA-O. The full InChI is InChI=1S/C20H26N2O4S/c1-16-8-9-19(25-2)20(14-16)27(23,24)21-18(17-6-4-3-5-7-17)15-22-10-12-26-13-11-22/h3-9,14,18,21H,10-13,15H2,1-2H3/p+1/t18-/m1/s1.
What are the key properties of 2-methoxy-5-methyl-N-[(1S)-2-morpholin-4-ium-4-yl-1-phenylethyl]benzenesulfonamide?
2-methoxy-5-methyl-N-[(1S)-2-morpholin-4-ium-4-yl-1-phenylethyl]benzenesulfonamide has a molecular weight of 391.51 g/mol, XLogP of 0.94, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-methyl-N-[(1S)-2-morpholin-4-ium-4-yl-1-phenylethyl]benzenesulfonamide is sourced from PubChem (CID 8845179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).