2-amino-5-bromo-N-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]benzenesulfonamide

C12H20BrN3O3S — CID 106140176

IUPAC2-amino-5-bromo-N-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]benzenesulfonamide
SMILESCN(C)CC(C)(O)CNS(=O)(=O)c1cc(Br)ccc1N
InChIInChI=1S/C12H20BrN3O3S/c1-12(17,8-16(2)3)7-15-20(18,19)11-6-9(13)4-5-10(11)14/h4-6,15,17H,7-8,14H2,1-3H3
InChIKeyJFRPBATWRPWROM-UHFFFAOYSA-N
MW366.28 g/mol
LogP0.62
Rot. Bonds6

About 2-amino-5-bromo-N-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]benzenesulfonamide

2-amino-5-bromo-N-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]benzenesulfonamide (PubChem CID 106140176) has the molecular formula C12H20BrN3O3S and a molecular weight of 366.28 g/mol. Its IUPAC name is 2-amino-5-bromo-N-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]benzenesulfonamide.

Molecular Properties

Compound Name2-amino-5-bromo-N-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]benzenesulfonamide
PubChem CID106140176
Molecular FormulaC12H20BrN3O3S
Molecular Weight366.28 g/mol
Exact Mass365.04
IUPAC Name2-amino-5-bromo-N-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]benzenesulfonamide
SMILESCN(C)CC(C)(O)CNS(=O)(=O)c1cc(Br)ccc1N
InChIInChI=1S/C12H20BrN3O3S/c1-12(17,8-16(2)3)7-15-20(18,19)11-6-9(13)4-5-10(11)14/h4-6,15,17H,7-8,14H2,1-3H3
InChIKeyJFRPBATWRPWROM-UHFFFAOYSA-N
XLogP0.62
TPSA95.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.28
LogP ≤ 50.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-amino-2-bromo-N-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]benzenesulfonamide
CID 106140415
4-amino-N-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]-2-methylbenzenesulfonamide
CID 106140315
2-amino-5-bromo-N-[3-(dimethylamino)propyl]benzenesulfonamide
CID 54888653
4-amino-N-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]benzenesulfonamide
CID 104600145
5-amino-4-chloro-N-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]-2-methylbenzenesulfonamide
CID 106140330
2-amino-5-bromo-N',N'-dimethylbenzenesulfonohydrazide
CID 83012506
4-amino-N-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]-2,6-difluorobenzenesulfonamide
CID 106140232
N-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]-2,4-difluorobenzenesulfonamide
CID 103838114
2-amino-5-bromo-N-[[1-(dimethylamino)cyclopentyl]methyl]benzenesulfonamide
CID 83107309
2-chloro-N-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]-4-fluorobenzenesulfonamide
CID 103838118
4-bromo-N-[3-(dimethylamino)-2,2-dimethylpropyl]-2-ethylbenzenesulfonamide
CID 6735647
4-[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]sulfamoyl]benzamide
CID 103838120

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-bromo-N-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]benzenesulfonamide?
The IUPAC name of 2-amino-5-bromo-N-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]benzenesulfonamide (CID 106140176) is 2-amino-5-bromo-N-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]benzenesulfonamide.
What is the SMILES notation for 2-amino-5-bromo-N-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]benzenesulfonamide?
The canonical SMILES for 2-amino-5-bromo-N-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]benzenesulfonamide is CN(C)CC(C)(O)CNS(=O)(=O)c1cc(Br)ccc1N.
What is the InChIKey of 2-amino-5-bromo-N-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]benzenesulfonamide?
The InChIKey is JFRPBATWRPWROM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BrN3O3S/c1-12(17,8-16(2)3)7-15-20(18,19)11-6-9(13)4-5-10(11)14/h4-6,15,17H,7-8,14H2,1-3H3.
What are the key properties of 2-amino-5-bromo-N-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]benzenesulfonamide?
2-amino-5-bromo-N-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]benzenesulfonamide has a molecular weight of 366.28 g/mol, XLogP of 0.62, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-bromo-N-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]benzenesulfonamide is sourced from PubChem (CID 106140176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).