3-amino-4-bromo-N-(2-hydroxy-2-methylpropyl)-N-methylbenzenesulfonamide

C11H17BrN2O3S — CID 113288382

IUPAC3-amino-4-bromo-N-(2-hydroxy-2-methylpropyl)-N-methylbenzenesulfonamide
SMILESCN(CC(C)(C)O)S(=O)(=O)c1ccc(Br)c(N)c1
InChIInChI=1S/C11H17BrN2O3S/c1-11(2,15)7-14(3)18(16,17)8-4-5-9(12)10(13)6-8/h4-6,15H,7,13H2,1-3H3
InChIKeyPXEQREYJVRIKHB-UHFFFAOYSA-N
MW337.24 g/mol
LogP1.42
Rot. Bonds4

About 3-amino-4-bromo-N-(2-hydroxy-2-methylpropyl)-N-methylbenzenesulfonamide

3-amino-4-bromo-N-(2-hydroxy-2-methylpropyl)-N-methylbenzenesulfonamide (PubChem CID 113288382) has the molecular formula C11H17BrN2O3S and a molecular weight of 337.24 g/mol. Its IUPAC name is 3-amino-4-bromo-N-(2-hydroxy-2-methylpropyl)-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-amino-4-bromo-N-(2-hydroxy-2-methylpropyl)-N-methylbenzenesulfonamide
PubChem CID113288382
Molecular FormulaC11H17BrN2O3S
Molecular Weight337.24 g/mol
Exact Mass336.01
IUPAC Name3-amino-4-bromo-N-(2-hydroxy-2-methylpropyl)-N-methylbenzenesulfonamide
SMILESCN(CC(C)(C)O)S(=O)(=O)c1ccc(Br)c(N)c1
InChIInChI=1S/C11H17BrN2O3S/c1-11(2,15)7-14(3)18(16,17)8-4-5-9(12)10(13)6-8/h4-6,15H,7,13H2,1-3H3
InChIKeyPXEQREYJVRIKHB-UHFFFAOYSA-N
XLogP1.42
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.24
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-amino-N-(2-hydroxy-2-methylpropyl)-4-methoxy-N-methylbenzenesulfonamide
CID 79382417
4-amino-3-chloro-N-(2-hydroxy-2-methylpropyl)-N-methylbenzenesulfonamide
CID 115330222
3-amino-4-bromo-N-(2-hydroxypropyl)-N-methylbenzenesulfonamide
CID 115329228
3,4-dichloro-N-(2-hydroxy-2-methylpropyl)-N-methylbenzenesulfonamide
CID 79387697
2-amino-N-(2-hydroxy-2-methylpropyl)-N-methyl-5-methylsulfonylbenzenesulfonamide
CID 79377506
4-fluoro-N-(2-hydroxy-2-methylpropyl)-N-methylbenzenesulfonamide
CID 79387236
3-amino-4-bromo-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 115328994
3-amino-4-bromo-N-methyl-N-[(2-methylphenyl)methyl]benzenesulfonamide
CID 115328805
5-bromo-N-(2-hydroxy-2-methylpropyl)-N,2-dimethylbenzenesulfonamide
CID 79386697
3-amino-N,4-diethyl-N-(2-hydroxy-2-methylpropyl)benzenesulfonamide
CID 79382428
3-amino-4-bromo-N-(1H-imidazol-2-ylmethyl)-N-methylbenzenesulfonamide
CID 115329450
3-chloro-4-cyano-N-(2-hydroxy-2-methylpropyl)-N-methylbenzenesulfonamide
CID 112547861

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-bromo-N-(2-hydroxy-2-methylpropyl)-N-methylbenzenesulfonamide?
The IUPAC name of 3-amino-4-bromo-N-(2-hydroxy-2-methylpropyl)-N-methylbenzenesulfonamide (CID 113288382) is 3-amino-4-bromo-N-(2-hydroxy-2-methylpropyl)-N-methylbenzenesulfonamide.
What is the SMILES notation for 3-amino-4-bromo-N-(2-hydroxy-2-methylpropyl)-N-methylbenzenesulfonamide?
The canonical SMILES for 3-amino-4-bromo-N-(2-hydroxy-2-methylpropyl)-N-methylbenzenesulfonamide is CN(CC(C)(C)O)S(=O)(=O)c1ccc(Br)c(N)c1.
What is the InChIKey of 3-amino-4-bromo-N-(2-hydroxy-2-methylpropyl)-N-methylbenzenesulfonamide?
The InChIKey is PXEQREYJVRIKHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BrN2O3S/c1-11(2,15)7-14(3)18(16,17)8-4-5-9(12)10(13)6-8/h4-6,15H,7,13H2,1-3H3.
What are the key properties of 3-amino-4-bromo-N-(2-hydroxy-2-methylpropyl)-N-methylbenzenesulfonamide?
3-amino-4-bromo-N-(2-hydroxy-2-methylpropyl)-N-methylbenzenesulfonamide has a molecular weight of 337.24 g/mol, XLogP of 1.42, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-bromo-N-(2-hydroxy-2-methylpropyl)-N-methylbenzenesulfonamide is sourced from PubChem (CID 113288382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).