5-amino-4-bromo-2-methyl-N-(2-propan-2-yloxyethyl)benzenesulfonamide

C12H19BrN2O3S — CID 114626119

IUPAC5-amino-4-bromo-2-methyl-N-(2-propan-2-yloxyethyl)benzenesulfonamide
SMILESCc1cc(Br)c(N)cc1S(=O)(=O)NCCOC(C)C
InChIInChI=1S/C12H19BrN2O3S/c1-8(2)18-5-4-15-19(16,17)12-7-11(14)10(13)6-9(12)3/h6-8,15H,4-5,14H2,1-3H3
InChIKeyAOUCXPRUMYXKBV-UHFFFAOYSA-N
MW351.27 g/mol
LogP2.04
Rot. Bonds6

About 5-amino-4-bromo-2-methyl-N-(2-propan-2-yloxyethyl)benzenesulfonamide

5-amino-4-bromo-2-methyl-N-(2-propan-2-yloxyethyl)benzenesulfonamide (PubChem CID 114626119) has the molecular formula C12H19BrN2O3S and a molecular weight of 351.27 g/mol. Its IUPAC name is 5-amino-4-bromo-2-methyl-N-(2-propan-2-yloxyethyl)benzenesulfonamide.

Molecular Properties

Compound Name5-amino-4-bromo-2-methyl-N-(2-propan-2-yloxyethyl)benzenesulfonamide
PubChem CID114626119
Molecular FormulaC12H19BrN2O3S
Molecular Weight351.27 g/mol
Exact Mass350.03
IUPAC Name5-amino-4-bromo-2-methyl-N-(2-propan-2-yloxyethyl)benzenesulfonamide
SMILESCc1cc(Br)c(N)cc1S(=O)(=O)NCCOC(C)C
InChIInChI=1S/C12H19BrN2O3S/c1-8(2)18-5-4-15-19(16,17)12-7-11(14)10(13)6-9(12)3/h6-8,15H,4-5,14H2,1-3H3
InChIKeyAOUCXPRUMYXKBV-UHFFFAOYSA-N
XLogP2.04
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.27
LogP ≤ 52.04
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

5-amino-4-bromo-N-[2-(2-hydroxyethoxy)ethyl]-2-methylbenzenesulfonamide
CID 114625595
5-amino-4-bromo-2-methyl-N-(2-methylbutyl)benzenesulfonamide
CID 114625611
5-amino-4-bromo-N-(2-cyclopropylpropyl)-2-methylbenzenesulfonamide
CID 114626150
5-(aminomethyl)-2-bromo-N-(2-propan-2-yloxyethyl)benzenesulfonamide
CID 106077537
5-bromo-2-methyl-N-(3-propan-2-yloxypropyl)benzenesulfonamide
CID 33143864
2-amino-4-fluoro-N-(2-propan-2-yloxyethyl)benzenesulfonamide
CID 104758427
2-bromo-4-(methylaminomethyl)-N-(2-propan-2-yloxyethyl)benzenesulfonamide
CID 106077493
3-amino-2,6-dimethyl-N-(2-propan-2-yloxyethyl)benzenesulfonamide
CID 104758445
5-methyl-N-(2-propan-2-yloxyethyl)-1H-pyrazole-4-sulfonamide
CID 104600711
5-amino-4-bromo-N-(2-ethoxy-2-methylpropyl)-2-methylbenzenesulfonamide
CID 114940420
4-amino-2-methoxy-N-(2-propan-2-yloxyethyl)benzenesulfonamide
CID 104758400
2-amino-5-bromo-N-(3-propan-2-yloxypropyl)pyridine-3-sulfonamide
CID 22515915

Frequently Asked Questions

What is the IUPAC name of 5-amino-4-bromo-2-methyl-N-(2-propan-2-yloxyethyl)benzenesulfonamide?
The IUPAC name of 5-amino-4-bromo-2-methyl-N-(2-propan-2-yloxyethyl)benzenesulfonamide (CID 114626119) is 5-amino-4-bromo-2-methyl-N-(2-propan-2-yloxyethyl)benzenesulfonamide.
What is the SMILES notation for 5-amino-4-bromo-2-methyl-N-(2-propan-2-yloxyethyl)benzenesulfonamide?
The canonical SMILES for 5-amino-4-bromo-2-methyl-N-(2-propan-2-yloxyethyl)benzenesulfonamide is Cc1cc(Br)c(N)cc1S(=O)(=O)NCCOC(C)C.
What is the InChIKey of 5-amino-4-bromo-2-methyl-N-(2-propan-2-yloxyethyl)benzenesulfonamide?
The InChIKey is AOUCXPRUMYXKBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrN2O3S/c1-8(2)18-5-4-15-19(16,17)12-7-11(14)10(13)6-9(12)3/h6-8,15H,4-5,14H2,1-3H3.
What are the key properties of 5-amino-4-bromo-2-methyl-N-(2-propan-2-yloxyethyl)benzenesulfonamide?
5-amino-4-bromo-2-methyl-N-(2-propan-2-yloxyethyl)benzenesulfonamide has a molecular weight of 351.27 g/mol, XLogP of 2.04, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-bromo-2-methyl-N-(2-propan-2-yloxyethyl)benzenesulfonamide is sourced from PubChem (CID 114626119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).