3-amino-5-bromo-2-methyl-N-[2-(2-methylpropoxy)ethyl]benzenesulfonamide

C13H21BrN2O3S — CID 114380334

IUPAC3-amino-5-bromo-2-methyl-N-[2-(2-methylpropoxy)ethyl]benzenesulfonamide
SMILESCc1c(N)cc(Br)cc1S(=O)(=O)NCCOCC(C)C
InChIInChI=1S/C13H21BrN2O3S/c1-9(2)8-19-5-4-16-20(17,18)13-7-11(14)6-12(15)10(13)3/h6-7,9,16H,4-5,8,15H2,1-3H3
InChIKeyXTIVANZULWKXFA-UHFFFAOYSA-N
MW365.29 g/mol
LogP2.29
Rot. Bonds7

About 3-amino-5-bromo-2-methyl-N-[2-(2-methylpropoxy)ethyl]benzenesulfonamide

3-amino-5-bromo-2-methyl-N-[2-(2-methylpropoxy)ethyl]benzenesulfonamide (PubChem CID 114380334) has the molecular formula C13H21BrN2O3S and a molecular weight of 365.29 g/mol. Its IUPAC name is 3-amino-5-bromo-2-methyl-N-[2-(2-methylpropoxy)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name3-amino-5-bromo-2-methyl-N-[2-(2-methylpropoxy)ethyl]benzenesulfonamide
PubChem CID114380334
Molecular FormulaC13H21BrN2O3S
Molecular Weight365.29 g/mol
Exact Mass364.05
IUPAC Name3-amino-5-bromo-2-methyl-N-[2-(2-methylpropoxy)ethyl]benzenesulfonamide
SMILESCc1c(N)cc(Br)cc1S(=O)(=O)NCCOCC(C)C
InChIInChI=1S/C13H21BrN2O3S/c1-9(2)8-19-5-4-16-20(17,18)13-7-11(14)6-12(15)10(13)3/h6-7,9,16H,4-5,8,15H2,1-3H3
InChIKeyXTIVANZULWKXFA-UHFFFAOYSA-N
XLogP2.29
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.29
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-amino-5-bromo-N-(2-butoxyethyl)-2-methylbenzenesulfonamide
CID 114379255
3-amino-5-bromo-N-(4-hydroxypentyl)-2-methylbenzenesulfonamide
CID 106119259
3-amino-5-bromo-N-[3-(methanesulfonamido)propyl]-2-methylbenzenesulfonamide
CID 106333213
3-amino-4-bromo-5-chloro-2-fluoro-N-[2-(2-methylpropoxy)ethyl]benzenesulfonamide
CID 103077740
3-amino-5-bromo-N-(2-bromoprop-2-enyl)-2-methylbenzenesulfonamide
CID 114380174
3-[(3-amino-5-bromo-2-methylphenyl)sulfonylamino]-2,2-dimethylpropanamide
CID 106274860
5-(aminomethyl)-2-methyl-N-[2-(2-methylpropoxy)ethyl]thiophene-3-sulfonamide
CID 106085403
3-[(3-amino-5-bromo-2-methylphenyl)sulfonylamino]-N-ethylpropanamide
CID 114380127
3-amino-5-bromo-2-methyl-N-(2-thiophen-3-ylethyl)benzenesulfonamide
CID 114379338
3-amino-5-bromo-2-methyl-N-(2-pyrazol-1-ylethyl)benzenesulfonamide
CID 114379310
4-bromo-3-[2-(2-methylpropoxy)ethylsulfamoyl]benzoic acid
CID 115588874
4-methyl-3-[2-(2-methylpropoxy)ethylsulfamoyl]benzoic acid
CID 115588864

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-bromo-2-methyl-N-[2-(2-methylpropoxy)ethyl]benzenesulfonamide?
The IUPAC name of 3-amino-5-bromo-2-methyl-N-[2-(2-methylpropoxy)ethyl]benzenesulfonamide (CID 114380334) is 3-amino-5-bromo-2-methyl-N-[2-(2-methylpropoxy)ethyl]benzenesulfonamide.
What is the SMILES notation for 3-amino-5-bromo-2-methyl-N-[2-(2-methylpropoxy)ethyl]benzenesulfonamide?
The canonical SMILES for 3-amino-5-bromo-2-methyl-N-[2-(2-methylpropoxy)ethyl]benzenesulfonamide is Cc1c(N)cc(Br)cc1S(=O)(=O)NCCOCC(C)C.
What is the InChIKey of 3-amino-5-bromo-2-methyl-N-[2-(2-methylpropoxy)ethyl]benzenesulfonamide?
The InChIKey is XTIVANZULWKXFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrN2O3S/c1-9(2)8-19-5-4-16-20(17,18)13-7-11(14)6-12(15)10(13)3/h6-7,9,16H,4-5,8,15H2,1-3H3.
What are the key properties of 3-amino-5-bromo-2-methyl-N-[2-(2-methylpropoxy)ethyl]benzenesulfonamide?
3-amino-5-bromo-2-methyl-N-[2-(2-methylpropoxy)ethyl]benzenesulfonamide has a molecular weight of 365.29 g/mol, XLogP of 2.29, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-bromo-2-methyl-N-[2-(2-methylpropoxy)ethyl]benzenesulfonamide is sourced from PubChem (CID 114380334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).