5-bromo-2-methoxy-4-methyl-N-[2-(propylamino)ethyl]benzenesulfonamide;hydrochloride

C13H22BrClN2O3S — CID 120715849

IUPAC5-bromo-2-methoxy-4-methyl-N-[2-(propylamino)ethyl]benzenesulfonamide;hydrochloride
SMILESCCCNCCNS(=O)(=O)c1cc(Br)c(C)cc1OC.Cl
InChIInChI=1S/C13H21BrN2O3S.ClH/c1-4-5-15-6-7-16-20(17,18)13-9-11(14)10(2)8-12(13)19-3;/h8-9,15-16H,4-7H2,1-3H3;1H
InChIKeyLXRHZWHFUCSDKZ-UHFFFAOYSA-N
MW401.75 g/mol
LogP2.47
Rot. Bonds8

About 5-bromo-2-methoxy-4-methyl-N-[2-(propylamino)ethyl]benzenesulfonamide;hydrochloride

5-bromo-2-methoxy-4-methyl-N-[2-(propylamino)ethyl]benzenesulfonamide;hydrochloride (PubChem CID 120715849) has the molecular formula C13H22BrClN2O3S and a molecular weight of 401.75 g/mol. Its IUPAC name is 5-bromo-2-methoxy-4-methyl-N-[2-(propylamino)ethyl]benzenesulfonamide;hydrochloride.

Molecular Properties

Compound Name5-bromo-2-methoxy-4-methyl-N-[2-(propylamino)ethyl]benzenesulfonamide;hydrochloride
PubChem CID120715849
Molecular FormulaC13H22BrClN2O3S
Molecular Weight401.75 g/mol
Exact Mass400.02
IUPAC Name5-bromo-2-methoxy-4-methyl-N-[2-(propylamino)ethyl]benzenesulfonamide;hydrochloride
SMILESCCCNCCNS(=O)(=O)c1cc(Br)c(C)cc1OC.Cl
InChIInChI=1S/C13H21BrN2O3S.ClH/c1-4-5-15-6-7-16-20(17,18)13-9-11(14)10(2)8-12(13)19-3;/h8-9,15-16H,4-7H2,1-3H3;1H
InChIKeyLXRHZWHFUCSDKZ-UHFFFAOYSA-N
XLogP2.47
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.75
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-bromo-N-ethyl-2-methoxy-4-methylbenzenesulfonamide
CID 9267366
N-(4-aminobutyl)-5-bromo-2-methoxy-4-methylbenzenesulfonamide;hydrochloride
CID 120583356
N-(2-amino-2-methylpropyl)-5-bromo-2-methoxy-4-methylbenzenesulfonamide;hydrochloride
CID 119988082
N-(3-aminobutyl)-5-bromo-2-methoxy-4-methylbenzenesulfonamide
CID 119972422
5-chloro-2-methoxy-N-[2-(propylamino)ethyl]benzenesulfonamide
CID 120716555
5-bromo-N-[(2S)-2-hydroxypropyl]-2-methoxy-4-methylbenzenesulfonamide
CID 27262155
5-bromo-2-methoxy-4-methyl-N-(2-morpholin-4-ium-4-ylethyl)benzenesulfonamide
CID 6978351
4,5-dimethoxy-N-[2-(2-methoxyethylamino)ethyl]-2-methylbenzenesulfonamide;hydrochloride
CID 120717418
4-cyano-2-methoxy-N-[2-(propylamino)ethyl]benzenesulfonamide
CID 120876015
4-methoxy-N-[2-(2-methoxyethylamino)ethyl]-2,5-dimethylbenzenesulfonamide;hydrochloride
CID 120717823
3-[(5-bromo-2-methoxy-4-methylphenyl)sulfonylamino]-2-hydroxy-2-methylpropanoic acid
CID 122071454
5-bromo-2-methyl-N-[2-(propylamino)ethyl]thiophene-3-sulfonamide;hydrochloride
CID 120716056

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-methoxy-4-methyl-N-[2-(propylamino)ethyl]benzenesulfonamide;hydrochloride?
The IUPAC name of 5-bromo-2-methoxy-4-methyl-N-[2-(propylamino)ethyl]benzenesulfonamide;hydrochloride (CID 120715849) is 5-bromo-2-methoxy-4-methyl-N-[2-(propylamino)ethyl]benzenesulfonamide;hydrochloride.
What is the SMILES notation for 5-bromo-2-methoxy-4-methyl-N-[2-(propylamino)ethyl]benzenesulfonamide;hydrochloride?
The canonical SMILES for 5-bromo-2-methoxy-4-methyl-N-[2-(propylamino)ethyl]benzenesulfonamide;hydrochloride is CCCNCCNS(=O)(=O)c1cc(Br)c(C)cc1OC.Cl.
What is the InChIKey of 5-bromo-2-methoxy-4-methyl-N-[2-(propylamino)ethyl]benzenesulfonamide;hydrochloride?
The InChIKey is LXRHZWHFUCSDKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrN2O3S.ClH/c1-4-5-15-6-7-16-20(17,18)13-9-11(14)10(2)8-12(13)19-3;/h8-9,15-16H,4-7H2,1-3H3;1H.
What are the key properties of 5-bromo-2-methoxy-4-methyl-N-[2-(propylamino)ethyl]benzenesulfonamide;hydrochloride?
5-bromo-2-methoxy-4-methyl-N-[2-(propylamino)ethyl]benzenesulfonamide;hydrochloride has a molecular weight of 401.75 g/mol, XLogP of 2.47, 8 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-(propylamino)ethyl]benzenesulfonamide;hydrochloride is sourced from PubChem (CID 120715849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).