4-amino-3-bromo-N-(2-ethyl-2-hydroxybutyl)benzenesulfonamide

C12H19BrN2O3S — CID 65102662

IUPAC4-amino-3-bromo-N-(2-ethyl-2-hydroxybutyl)benzenesulfonamide
SMILESCCC(O)(CC)CNS(=O)(=O)c1ccc(N)c(Br)c1
InChIInChI=1S/C12H19BrN2O3S/c1-3-12(16,4-2)8-15-19(17,18)9-5-6-11(14)10(13)7-9/h5-7,15-16H,3-4,8,14H2,1-2H3
InChIKeyGJBIOXFRWVZFGW-UHFFFAOYSA-N
MW351.27 g/mol
LogP1.86
Rot. Bonds6

About 4-amino-3-bromo-N-(2-ethyl-2-hydroxybutyl)benzenesulfonamide

4-amino-3-bromo-N-(2-ethyl-2-hydroxybutyl)benzenesulfonamide (PubChem CID 65102662) has the molecular formula C12H19BrN2O3S and a molecular weight of 351.27 g/mol. Its IUPAC name is 4-amino-3-bromo-N-(2-ethyl-2-hydroxybutyl)benzenesulfonamide.

Molecular Properties

Compound Name4-amino-3-bromo-N-(2-ethyl-2-hydroxybutyl)benzenesulfonamide
PubChem CID65102662
Molecular FormulaC12H19BrN2O3S
Molecular Weight351.27 g/mol
Exact Mass350.03
IUPAC Name4-amino-3-bromo-N-(2-ethyl-2-hydroxybutyl)benzenesulfonamide
SMILESCCC(O)(CC)CNS(=O)(=O)c1ccc(N)c(Br)c1
InChIInChI=1S/C12H19BrN2O3S/c1-3-12(16,4-2)8-15-19(17,18)9-5-6-11(14)10(13)7-9/h5-7,15-16H,3-4,8,14H2,1-2H3
InChIKeyGJBIOXFRWVZFGW-UHFFFAOYSA-N
XLogP1.86
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.27
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-amino-N-(2-ethyl-2-hydroxybutyl)-3-fluorobenzenesulfonamide
CID 82843587
3-amino-N-(2-ethyl-2-hydroxybutyl)-4-methylbenzenesulfonamide
CID 65103032
4-amino-3-bromo-N-(2-methoxy-2-methylpropyl)benzenesulfonamide
CID 113449858
N-(2-ethyl-2-hydroxybutyl)naphthalene-2-sulfonamide
CID 65112958
N-(2-ethyl-2-hydroxybutyl)-4-iodobenzenesulfonamide
CID 65112960
N-(2-ethyl-2-hydroxybutyl)-4-methoxy-3-methylbenzenesulfonamide
CID 65113407
5-bromo-N-(2-ethyl-2-hydroxybutyl)pyridine-3-sulfonamide
CID 65110693
3-chloro-N-(2-ethyl-2-hydroxybutyl)-4-methoxybenzenesulfonamide
CID 65113185
4-amino-3-bromo-N-[3-(methanesulfonamido)propyl]benzenesulfonamide
CID 106333201
methyl 3-[(4-amino-3-bromophenyl)sulfonylamino]-2-hydroxypropanoate
CID 107213744
1-(4-amino-3-bromophenyl)sulfonyl-3-ethylurea
CID 116645966
4-amino-N-benzyl-3-bromobenzenesulfonamide
CID 62058559

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-bromo-N-(2-ethyl-2-hydroxybutyl)benzenesulfonamide?
The IUPAC name of 4-amino-3-bromo-N-(2-ethyl-2-hydroxybutyl)benzenesulfonamide (CID 65102662) is 4-amino-3-bromo-N-(2-ethyl-2-hydroxybutyl)benzenesulfonamide.
What is the SMILES notation for 4-amino-3-bromo-N-(2-ethyl-2-hydroxybutyl)benzenesulfonamide?
The canonical SMILES for 4-amino-3-bromo-N-(2-ethyl-2-hydroxybutyl)benzenesulfonamide is CCC(O)(CC)CNS(=O)(=O)c1ccc(N)c(Br)c1.
What is the InChIKey of 4-amino-3-bromo-N-(2-ethyl-2-hydroxybutyl)benzenesulfonamide?
The InChIKey is GJBIOXFRWVZFGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrN2O3S/c1-3-12(16,4-2)8-15-19(17,18)9-5-6-11(14)10(13)7-9/h5-7,15-16H,3-4,8,14H2,1-2H3.
What are the key properties of 4-amino-3-bromo-N-(2-ethyl-2-hydroxybutyl)benzenesulfonamide?
4-amino-3-bromo-N-(2-ethyl-2-hydroxybutyl)benzenesulfonamide has a molecular weight of 351.27 g/mol, XLogP of 1.86, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-bromo-N-(2-ethyl-2-hydroxybutyl)benzenesulfonamide is sourced from PubChem (CID 65102662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).