4-tert-butyl-N-[(1S)-2-morpholin-4-ium-4-yl-1-phenylethyl]benzenesulfonamide

C22H31N2O3S+ — CID 8845032

IUPAC4-tert-butyl-N-[(1S)-2-morpholin-4-ium-4-yl-1-phenylethyl]benzenesulfonamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)N[C@H](C[NH+]2CCOCC2)c2ccccc2)cc1
InChIInChI=1S/C22H30N2O3S/c1-22(2,3)19-9-11-20(12-10-19)28(25,26)23-21(18-7-5-4-6-8-18)17-24-13-15-27-16-14-24/h4-12,21,23H,13-17H2,1-3H3/p+1/t21-/m1/s1
InChIKeyCIPAEYUTOAPEBL-OAQYLSRUSA-O
MW403.57 g/mol
LogP1.92
Rot. Bonds6

About 4-tert-butyl-N-[(1S)-2-morpholin-4-ium-4-yl-1-phenylethyl]benzenesulfonamide

4-tert-butyl-N-[(1S)-2-morpholin-4-ium-4-yl-1-phenylethyl]benzenesulfonamide (PubChem CID 8845032) has the molecular formula C22H31N2O3S+ and a molecular weight of 403.57 g/mol. Its IUPAC name is 4-tert-butyl-N-[(1S)-2-morpholin-4-ium-4-yl-1-phenylethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-tert-butyl-N-[(1S)-2-morpholin-4-ium-4-yl-1-phenylethyl]benzenesulfonamide
PubChem CID8845032
Molecular FormulaC22H31N2O3S+
Molecular Weight403.57 g/mol
Exact Mass403.20
IUPAC Name4-tert-butyl-N-[(1S)-2-morpholin-4-ium-4-yl-1-phenylethyl]benzenesulfonamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)N[C@H](C[NH+]2CCOCC2)c2ccccc2)cc1
InChIInChI=1S/C22H30N2O3S/c1-22(2,3)19-9-11-20(12-10-19)28(25,26)23-21(18-7-5-4-6-8-18)17-24-13-15-27-16-14-24/h4-12,21,23H,13-17H2,1-3H3/p+1/t21-/m1/s1
InChIKeyCIPAEYUTOAPEBL-OAQYLSRUSA-O
XLogP1.92
TPSA59.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.57
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1S)-2-morpholin-4-ium-4-yl-1-phenylethyl]benzenesulfonamide
CID 8844896
3,4-dimethyl-N-[(1R)-2-morpholin-4-ium-4-yl-1-phenylethyl]benzenesulfonamide
CID 8844996
4-tert-butyl-N-[(1S)-2-morpholin-4-yl-1-phenylethyl]benzenesulfonamide
CID 8845033
4-fluoro-N-[(1R)-1-(4-methylphenyl)-2-morpholin-4-ium-4-ylethyl]benzenesulfonamide
CID 8844443
N-[(1S)-2-morpholin-4-ium-4-yl-1-phenylethyl]thiophene-2-sulfonamide
CID 8844908
N-[(1S)-2-morpholin-4-ium-4-yl-1-phenylethyl]-2-oxo-1,3-dihydroindole-5-sulfonamide
CID 8845219
4-cyano-N-[(1R)-1-(4-methylphenyl)-2-morpholin-4-ium-4-ylethyl]benzenesulfonamide
CID 8844547
2-methoxy-5-methyl-N-[(1S)-2-morpholin-4-ium-4-yl-1-phenylethyl]benzenesulfonamide
CID 8845179
N-[4-[[(1R)-1-(4-methylphenyl)-2-morpholin-4-ium-4-ylethyl]sulfamoyl]phenyl]acetamide
CID 8844418
(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
4-[(2R)-2-phenylpropyl]morpholin-4-ium
CID 6938323

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[(1S)-2-morpholin-4-ium-4-yl-1-phenylethyl]benzenesulfonamide?
The IUPAC name of 4-tert-butyl-N-[(1S)-2-morpholin-4-ium-4-yl-1-phenylethyl]benzenesulfonamide (CID 8845032) is 4-tert-butyl-N-[(1S)-2-morpholin-4-ium-4-yl-1-phenylethyl]benzenesulfonamide.
What is the SMILES notation for 4-tert-butyl-N-[(1S)-2-morpholin-4-ium-4-yl-1-phenylethyl]benzenesulfonamide?
The canonical SMILES for 4-tert-butyl-N-[(1S)-2-morpholin-4-ium-4-yl-1-phenylethyl]benzenesulfonamide is CC(C)(C)c1ccc(S(=O)(=O)N[C@H](C[NH+]2CCOCC2)c2ccccc2)cc1.
What is the InChIKey of 4-tert-butyl-N-[(1S)-2-morpholin-4-ium-4-yl-1-phenylethyl]benzenesulfonamide?
The InChIKey is CIPAEYUTOAPEBL-OAQYLSRUSA-O. The full InChI is InChI=1S/C22H30N2O3S/c1-22(2,3)19-9-11-20(12-10-19)28(25,26)23-21(18-7-5-4-6-8-18)17-24-13-15-27-16-14-24/h4-12,21,23H,13-17H2,1-3H3/p+1/t21-/m1/s1.
What are the key properties of 4-tert-butyl-N-[(1S)-2-morpholin-4-ium-4-yl-1-phenylethyl]benzenesulfonamide?
4-tert-butyl-N-[(1S)-2-morpholin-4-ium-4-yl-1-phenylethyl]benzenesulfonamide has a molecular weight of 403.57 g/mol, XLogP of 1.92, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[(1S)-2-morpholin-4-ium-4-yl-1-phenylethyl]benzenesulfonamide is sourced from PubChem (CID 8845032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).