5-bromo-2-methoxy-4-methyl-N-(2-morpholin-4-ium-4-ylethyl)benzenesulfonamide

C14H22BrN2O4S+ — CID 6978351

IUPAC5-bromo-2-methoxy-4-methyl-N-(2-morpholin-4-ium-4-ylethyl)benzenesulfonamide
SMILESCOc1cc(C)c(Br)cc1S(=O)(=O)NCC[NH+]1CCOCC1
InChIInChI=1S/C14H21BrN2O4S/c1-11-9-13(20-2)14(10-12(11)15)22(18,19)16-3-4-17-5-7-21-8-6-17/h9-10,16H,3-8H2,1-2H3/p+1
InChIKeyHMLRDXCRWRKBTD-UHFFFAOYSA-O
MW394.31 g/mol
LogP-0.04
Rot. Bonds6

About 5-bromo-2-methoxy-4-methyl-N-(2-morpholin-4-ium-4-ylethyl)benzenesulfonamide

5-bromo-2-methoxy-4-methyl-N-(2-morpholin-4-ium-4-ylethyl)benzenesulfonamide (PubChem CID 6978351) has the molecular formula C14H22BrN2O4S+ and a molecular weight of 394.31 g/mol. Its IUPAC name is 5-bromo-2-methoxy-4-methyl-N-(2-morpholin-4-ium-4-ylethyl)benzenesulfonamide.

Molecular Properties

Compound Name5-bromo-2-methoxy-4-methyl-N-(2-morpholin-4-ium-4-ylethyl)benzenesulfonamide
PubChem CID6978351
Molecular FormulaC14H22BrN2O4S+
Molecular Weight394.31 g/mol
Exact Mass393.05
IUPAC Name5-bromo-2-methoxy-4-methyl-N-(2-morpholin-4-ium-4-ylethyl)benzenesulfonamide
SMILESCOc1cc(C)c(Br)cc1S(=O)(=O)NCC[NH+]1CCOCC1
InChIInChI=1S/C14H21BrN2O4S/c1-11-9-13(20-2)14(10-12(11)15)22(18,19)16-3-4-17-5-7-21-8-6-17/h9-10,16H,3-8H2,1-2H3/p+1
InChIKeyHMLRDXCRWRKBTD-UHFFFAOYSA-O
XLogP-0.04
TPSA69.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.31
LogP ≤ 5-0.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2,4,5-trimethyl-N-(2-morpholin-4-ium-4-ylethyl)benzenesulfonamide
CID 7381126
2,5-dichloro-4-methoxy-N-(2-morpholin-4-ium-4-ylethyl)benzenesulfonamide
CID 6971852
2-methoxy-N-(2-morpholin-4-ium-4-ylethyl)-5-propan-2-ylbenzenesulfonamide
CID 7242123
5-bromo-N-ethyl-2-methoxy-4-methylbenzenesulfonamide
CID 9267366
5-bromo-2-methoxy-4-methyl-N-[2-(propylamino)ethyl]benzenesulfonamide;hydrochloride
CID 120715849
N-(4-aminobutyl)-5-bromo-2-methoxy-4-methylbenzenesulfonamide;hydrochloride
CID 120583356
N-(3-aminobutyl)-5-bromo-2-methoxy-4-methylbenzenesulfonamide
CID 119972422
N-(2-amino-2-methylpropyl)-5-bromo-2-methoxy-4-methylbenzenesulfonamide;hydrochloride
CID 119988082
5-bromo-N-[(2S)-2-hydroxypropyl]-2-methoxy-4-methylbenzenesulfonamide
CID 27262155
2-methoxy-4,5-dimethyl-N-[(2S)-2-(4-methylphenyl)-2-morpholin-4-ium-4-ylethyl]benzenesulfonamide
CID 9125339
3-[(5-bromo-2-methoxy-4-methylphenyl)sulfonylamino]-2-hydroxy-2-methylpropanoic acid
CID 122071454
5-bromo-N-(cyclohexen-1-ylmethyl)-2-methoxy-4-methylbenzenesulfonamide
CID 25248838

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-methoxy-4-methyl-N-(2-morpholin-4-ium-4-ylethyl)benzenesulfonamide?
The IUPAC name of 5-bromo-2-methoxy-4-methyl-N-(2-morpholin-4-ium-4-ylethyl)benzenesulfonamide (CID 6978351) is 5-bromo-2-methoxy-4-methyl-N-(2-morpholin-4-ium-4-ylethyl)benzenesulfonamide.
What is the SMILES notation for 5-bromo-2-methoxy-4-methyl-N-(2-morpholin-4-ium-4-ylethyl)benzenesulfonamide?
The canonical SMILES for 5-bromo-2-methoxy-4-methyl-N-(2-morpholin-4-ium-4-ylethyl)benzenesulfonamide is COc1cc(C)c(Br)cc1S(=O)(=O)NCC[NH+]1CCOCC1.
What is the InChIKey of 5-bromo-2-methoxy-4-methyl-N-(2-morpholin-4-ium-4-ylethyl)benzenesulfonamide?
The InChIKey is HMLRDXCRWRKBTD-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H21BrN2O4S/c1-11-9-13(20-2)14(10-12(11)15)22(18,19)16-3-4-17-5-7-21-8-6-17/h9-10,16H,3-8H2,1-2H3/p+1.
What are the key properties of 5-bromo-2-methoxy-4-methyl-N-(2-morpholin-4-ium-4-ylethyl)benzenesulfonamide?
5-bromo-2-methoxy-4-methyl-N-(2-morpholin-4-ium-4-ylethyl)benzenesulfonamide has a molecular weight of 394.31 g/mol, XLogP of -0.04, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-methoxy-4-methyl-N-(2-morpholin-4-ium-4-ylethyl)benzenesulfonamide is sourced from PubChem (CID 6978351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).