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

C12H19BrN2O3S — CID 81052656

IUPAC5-amino-2-bromo-N-methyl-N-(2-propan-2-yloxyethyl)benzenesulfonamide
SMILESCC(C)OCCN(C)S(=O)(=O)c1cc(N)ccc1Br
InChIInChI=1S/C12H19BrN2O3S/c1-9(2)18-7-6-15(3)19(16,17)12-8-10(14)4-5-11(12)13/h4-5,8-9H,6-7,14H2,1-3H3
InChIKeyCYXOVCPZPADHBX-UHFFFAOYSA-N
MW351.27 g/mol
LogP2.08
Rot. Bonds6

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

5-amino-2-bromo-N-methyl-N-(2-propan-2-yloxyethyl)benzenesulfonamide (PubChem CID 81052656) has the molecular formula C12H19BrN2O3S and a molecular weight of 351.27 g/mol. Its IUPAC name is 5-amino-2-bromo-N-methyl-N-(2-propan-2-yloxyethyl)benzenesulfonamide.

Molecular Properties

Compound Name5-amino-2-bromo-N-methyl-N-(2-propan-2-yloxyethyl)benzenesulfonamide
PubChem CID81052656
Molecular FormulaC12H19BrN2O3S
Molecular Weight351.27 g/mol
Exact Mass350.03
IUPAC Name5-amino-2-bromo-N-methyl-N-(2-propan-2-yloxyethyl)benzenesulfonamide
SMILESCC(C)OCCN(C)S(=O)(=O)c1cc(N)ccc1Br
InChIInChI=1S/C12H19BrN2O3S/c1-9(2)18-7-6-15(3)19(16,17)12-8-10(14)4-5-11(12)13/h4-5,8-9H,6-7,14H2,1-3H3
InChIKeyCYXOVCPZPADHBX-UHFFFAOYSA-N
XLogP2.08
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.27
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(aminomethyl)-2-bromo-N-methyl-N-(2-propan-2-yloxyethyl)benzenesulfonamide
CID 81067632
4-amino-N,2-dimethyl-N-(2-propan-2-yloxyethyl)benzenesulfonamide
CID 81053045
5-amino-2-bromo-N-[2-(dimethylamino)ethyl]-N-methylbenzenesulfonamide
CID 65207033
2-amino-5-bromo-4-fluoro-N-methyl-N-(2-propan-2-yloxyethyl)benzenesulfonamide
CID 106491946
2-amino-N,4-dimethyl-N-(2-propan-2-yloxyethyl)benzenesulfonamide
CID 81053835
2-amino-5-fluoro-N-methyl-N-(2-propan-2-yloxyethyl)benzenesulfonamide
CID 81052971
methyl 2-[(5-amino-2-bromophenyl)sulfonyl-methylamino]acetate
CID 65202048
5-amino-2-bromo-N-methyl-N-pentan-2-ylbenzenesulfonamide
CID 65206521
5-bromo-N-methyl-N-(2-propan-2-yloxyethyl)-1H-pyrazole-4-sulfonamide
CID 167955994
5-(aminomethyl)-2-bromo-N-methyl-N-(2-propan-2-yloxyethyl)thiophene-3-sulfonamide
CID 81068902
5-amino-2-bromo-N-methyl-N-pentan-3-ylbenzenesulfonamide
CID 65206520
5-amino-2-bromo-N-methyl-N-(2-thiophen-2-ylethyl)benzenesulfonamide
CID 79476559

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-bromo-N-methyl-N-(2-propan-2-yloxyethyl)benzenesulfonamide?
The IUPAC name of 5-amino-2-bromo-N-methyl-N-(2-propan-2-yloxyethyl)benzenesulfonamide (CID 81052656) is 5-amino-2-bromo-N-methyl-N-(2-propan-2-yloxyethyl)benzenesulfonamide.
What is the SMILES notation for 5-amino-2-bromo-N-methyl-N-(2-propan-2-yloxyethyl)benzenesulfonamide?
The canonical SMILES for 5-amino-2-bromo-N-methyl-N-(2-propan-2-yloxyethyl)benzenesulfonamide is CC(C)OCCN(C)S(=O)(=O)c1cc(N)ccc1Br.
What is the InChIKey of 5-amino-2-bromo-N-methyl-N-(2-propan-2-yloxyethyl)benzenesulfonamide?
The InChIKey is CYXOVCPZPADHBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrN2O3S/c1-9(2)18-7-6-15(3)19(16,17)12-8-10(14)4-5-11(12)13/h4-5,8-9H,6-7,14H2,1-3H3.
What are the key properties of 5-amino-2-bromo-N-methyl-N-(2-propan-2-yloxyethyl)benzenesulfonamide?
5-amino-2-bromo-N-methyl-N-(2-propan-2-yloxyethyl)benzenesulfonamide has a molecular weight of 351.27 g/mol, XLogP of 2.08, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-bromo-N-methyl-N-(2-propan-2-yloxyethyl)benzenesulfonamide is sourced from PubChem (CID 81052656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).