3,4-dimethyl-N-[(1R)-2-morpholin-4-ium-4-yl-1-phenylethyl]benzenesulfonamide

C20H27N2O3S+ — CID 8844996

IUPAC3,4-dimethyl-N-[(1R)-2-morpholin-4-ium-4-yl-1-phenylethyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@@H](C[NH+]2CCOCC2)c2ccccc2)cc1C
InChIInChI=1S/C20H26N2O3S/c1-16-8-9-19(14-17(16)2)26(23,24)21-20(18-6-4-3-5-7-18)15-22-10-12-25-13-11-22/h3-9,14,20-21H,10-13,15H2,1-2H3/p+1/t20-/m0/s1
InChIKeyZFRFFCRHKUNPRY-FQEVSTJZSA-O
MW375.51 g/mol
LogP1.24
Rot. Bonds6

About 3,4-dimethyl-N-[(1R)-2-morpholin-4-ium-4-yl-1-phenylethyl]benzenesulfonamide

3,4-dimethyl-N-[(1R)-2-morpholin-4-ium-4-yl-1-phenylethyl]benzenesulfonamide (PubChem CID 8844996) has the molecular formula C20H27N2O3S+ and a molecular weight of 375.51 g/mol. Its IUPAC name is 3,4-dimethyl-N-[(1R)-2-morpholin-4-ium-4-yl-1-phenylethyl]benzenesulfonamide.

Molecular Properties

Compound Name3,4-dimethyl-N-[(1R)-2-morpholin-4-ium-4-yl-1-phenylethyl]benzenesulfonamide
PubChem CID8844996
Molecular FormulaC20H27N2O3S+
Molecular Weight375.51 g/mol
Exact Mass375.17
IUPAC Name3,4-dimethyl-N-[(1R)-2-morpholin-4-ium-4-yl-1-phenylethyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@@H](C[NH+]2CCOCC2)c2ccccc2)cc1C
InChIInChI=1S/C20H26N2O3S/c1-16-8-9-19(14-17(16)2)26(23,24)21-20(18-6-4-3-5-7-18)15-22-10-12-25-13-11-22/h3-9,14,20-21H,10-13,15H2,1-2H3/p+1/t20-/m0/s1
InChIKeyZFRFFCRHKUNPRY-FQEVSTJZSA-O
XLogP1.24
TPSA59.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.51
LogP ≤ 51.24
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
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]-2-oxo-1,3-dihydroindole-5-sulfonamide
CID 8845219
2-methoxy-5-methyl-N-[(1S)-2-morpholin-4-ium-4-yl-1-phenylethyl]benzenesulfonamide
CID 8845179
N-[(1S)-1-(4-methylphenyl)-2-morpholin-4-ium-4-ylethyl]-2,3-dihydro-1H-indene-5-sulfonamide
CID 8844550
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
4-cyano-N-[(1R)-1-(4-methylphenyl)-2-morpholin-4-ium-4-ylethyl]benzenesulfonamide
CID 8844547
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
3,4-dimethyl-N-[(1S)-1-phenylethyl]benzenesulfonamide
CID 2408945
(E)-N-[(1R)-1-(4-methylphenyl)-2-morpholin-4-ium-4-ylethyl]-2-phenylethenesulfonamide
CID 8844490

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-N-[(1R)-2-morpholin-4-ium-4-yl-1-phenylethyl]benzenesulfonamide?
The IUPAC name of 3,4-dimethyl-N-[(1R)-2-morpholin-4-ium-4-yl-1-phenylethyl]benzenesulfonamide (CID 8844996) is 3,4-dimethyl-N-[(1R)-2-morpholin-4-ium-4-yl-1-phenylethyl]benzenesulfonamide.
What is the SMILES notation for 3,4-dimethyl-N-[(1R)-2-morpholin-4-ium-4-yl-1-phenylethyl]benzenesulfonamide?
The canonical SMILES for 3,4-dimethyl-N-[(1R)-2-morpholin-4-ium-4-yl-1-phenylethyl]benzenesulfonamide is Cc1ccc(S(=O)(=O)N[C@@H](C[NH+]2CCOCC2)c2ccccc2)cc1C.
What is the InChIKey of 3,4-dimethyl-N-[(1R)-2-morpholin-4-ium-4-yl-1-phenylethyl]benzenesulfonamide?
The InChIKey is ZFRFFCRHKUNPRY-FQEVSTJZSA-O. The full InChI is InChI=1S/C20H26N2O3S/c1-16-8-9-19(14-17(16)2)26(23,24)21-20(18-6-4-3-5-7-18)15-22-10-12-25-13-11-22/h3-9,14,20-21H,10-13,15H2,1-2H3/p+1/t20-/m0/s1.
What are the key properties of 3,4-dimethyl-N-[(1R)-2-morpholin-4-ium-4-yl-1-phenylethyl]benzenesulfonamide?
3,4-dimethyl-N-[(1R)-2-morpholin-4-ium-4-yl-1-phenylethyl]benzenesulfonamide has a molecular weight of 375.51 g/mol, XLogP of 1.24, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-N-[(1R)-2-morpholin-4-ium-4-yl-1-phenylethyl]benzenesulfonamide is sourced from PubChem (CID 8844996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).