5-amino-4-bromo-N-(2,2-dimethylcyclopropyl)-2-methoxybenzenesulfonamide

C12H17BrN2O3S — CID 81414164

IUPAC5-amino-4-bromo-N-(2,2-dimethylcyclopropyl)-2-methoxybenzenesulfonamide
SMILESCOc1cc(Br)c(N)cc1S(=O)(=O)NC1CC1(C)C
InChIInChI=1S/C12H17BrN2O3S/c1-12(2)6-11(12)15-19(16,17)10-5-8(14)7(13)4-9(10)18-3/h4-5,11,15H,6,14H2,1-3H3
InChIKeyZVPPGPFWEWZSLJ-UHFFFAOYSA-N
MW349.25 g/mol
LogP2.12
Rot. Bonds4

About 5-amino-4-bromo-N-(2,2-dimethylcyclopropyl)-2-methoxybenzenesulfonamide

5-amino-4-bromo-N-(2,2-dimethylcyclopropyl)-2-methoxybenzenesulfonamide (PubChem CID 81414164) has the molecular formula C12H17BrN2O3S and a molecular weight of 349.25 g/mol. Its IUPAC name is 5-amino-4-bromo-N-(2,2-dimethylcyclopropyl)-2-methoxybenzenesulfonamide.

Molecular Properties

Compound Name5-amino-4-bromo-N-(2,2-dimethylcyclopropyl)-2-methoxybenzenesulfonamide
PubChem CID81414164
Molecular FormulaC12H17BrN2O3S
Molecular Weight349.25 g/mol
Exact Mass348.01
IUPAC Name5-amino-4-bromo-N-(2,2-dimethylcyclopropyl)-2-methoxybenzenesulfonamide
SMILESCOc1cc(Br)c(N)cc1S(=O)(=O)NC1CC1(C)C
InChIInChI=1S/C12H17BrN2O3S/c1-12(2)6-11(12)15-19(16,17)10-5-8(14)7(13)4-9(10)18-3/h4-5,11,15H,6,14H2,1-3H3
InChIKeyZVPPGPFWEWZSLJ-UHFFFAOYSA-N
XLogP2.12
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.25
LogP ≤ 52.12
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

5-amino-4-bromo-2-methoxy-N-(2,2,3,3-tetramethylcyclopropyl)benzenesulfonamide
CID 81397159
5-amino-4-bromo-2-methoxy-N-(1-methylcyclopropyl)benzenesulfonamide
CID 113485245
5-amino-4-bromo-N-[(1S,2S)-2-hydroxycyclohexyl]-2-methoxybenzenesulfonamide
CID 107213517
5-amino-4-bromo-2-methoxy-N-[(1-methylcyclopentyl)methyl]benzenesulfonamide
CID 81397762
5-amino-4-bromo-2-methoxy-N-(5-oxopyrrolidin-3-yl)benzenesulfonamide
CID 106181148
4-amino-N-(2,2-dimethylcyclopropyl)-3-methoxybenzenesulfonamide
CID 81438418
5-amino-4-bromo-N-ethyl-2-methoxybenzenesulfonamide
CID 81414565
5-amino-4-bromo-2-methoxy-N-pentan-3-ylbenzenesulfonamide
CID 81414481
5-amino-4-bromo-N-(1-cyclopropylethyl)-2-methoxybenzenesulfonamide
CID 81413597
5-amino-N-(3,3-dimethylcyclopentyl)-2-methoxy-4-methylbenzenesulfonamide
CID 114542964
4-[(2,2-dimethylcyclopropyl)sulfamoyl]-3-methoxybenzoic acid
CID 102694792
4-bromo-2,5-dimethoxy-N-(2,2,6,6-tetramethylpiperidin-4-yl)benzenesulfonamide
CID 2211941

Frequently Asked Questions

What is the IUPAC name of 5-amino-4-bromo-N-(2,2-dimethylcyclopropyl)-2-methoxybenzenesulfonamide?
The IUPAC name of 5-amino-4-bromo-N-(2,2-dimethylcyclopropyl)-2-methoxybenzenesulfonamide (CID 81414164) is 5-amino-4-bromo-N-(2,2-dimethylcyclopropyl)-2-methoxybenzenesulfonamide.
What is the SMILES notation for 5-amino-4-bromo-N-(2,2-dimethylcyclopropyl)-2-methoxybenzenesulfonamide?
The canonical SMILES for 5-amino-4-bromo-N-(2,2-dimethylcyclopropyl)-2-methoxybenzenesulfonamide is COc1cc(Br)c(N)cc1S(=O)(=O)NC1CC1(C)C.
What is the InChIKey of 5-amino-4-bromo-N-(2,2-dimethylcyclopropyl)-2-methoxybenzenesulfonamide?
The InChIKey is ZVPPGPFWEWZSLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O3S/c1-12(2)6-11(12)15-19(16,17)10-5-8(14)7(13)4-9(10)18-3/h4-5,11,15H,6,14H2,1-3H3.
What are the key properties of 5-amino-4-bromo-N-(2,2-dimethylcyclopropyl)-2-methoxybenzenesulfonamide?
5-amino-4-bromo-N-(2,2-dimethylcyclopropyl)-2-methoxybenzenesulfonamide has a molecular weight of 349.25 g/mol, XLogP of 2.12, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-bromo-N-(2,2-dimethylcyclopropyl)-2-methoxybenzenesulfonamide is sourced from PubChem (CID 81414164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).