5-amino-4-bromo-N-[(3-hydroxycyclobutyl)methyl]-2-methoxybenzenesulfonamide

C12H17BrN2O4S — CID 81414494

IUPAC5-amino-4-bromo-N-[(3-hydroxycyclobutyl)methyl]-2-methoxybenzenesulfonamide
SMILESCOc1cc(Br)c(N)cc1S(=O)(=O)NCC1CC(O)C1
InChIInChI=1S/C12H17BrN2O4S/c1-19-11-4-9(13)10(14)5-12(11)20(17,18)15-6-7-2-8(16)3-7/h4-5,7-8,15-16H,2-3,6,14H2,1H3
InChIKeyYFJMZSYGBLDOSX-UHFFFAOYSA-N
MW365.25 g/mol
LogP1.09
Rot. Bonds5

About 5-amino-4-bromo-N-[(3-hydroxycyclobutyl)methyl]-2-methoxybenzenesulfonamide

5-amino-4-bromo-N-[(3-hydroxycyclobutyl)methyl]-2-methoxybenzenesulfonamide (PubChem CID 81414494) has the molecular formula C12H17BrN2O4S and a molecular weight of 365.25 g/mol. Its IUPAC name is 5-amino-4-bromo-N-[(3-hydroxycyclobutyl)methyl]-2-methoxybenzenesulfonamide.

Molecular Properties

Compound Name5-amino-4-bromo-N-[(3-hydroxycyclobutyl)methyl]-2-methoxybenzenesulfonamide
PubChem CID81414494
Molecular FormulaC12H17BrN2O4S
Molecular Weight365.25 g/mol
Exact Mass364.01
IUPAC Name5-amino-4-bromo-N-[(3-hydroxycyclobutyl)methyl]-2-methoxybenzenesulfonamide
SMILESCOc1cc(Br)c(N)cc1S(=O)(=O)NCC1CC(O)C1
InChIInChI=1S/C12H17BrN2O4S/c1-19-11-4-9(13)10(14)5-12(11)20(17,18)15-6-7-2-8(16)3-7/h4-5,7-8,15-16H,2-3,6,14H2,1H3
InChIKeyYFJMZSYGBLDOSX-UHFFFAOYSA-N
XLogP1.09
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.25
LogP ≤ 51.09
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-4-bromo-N-ethyl-2-methoxybenzenesulfonamide
CID 81414565
5-amino-4-bromo-2-methoxy-N-(thiolan-2-ylmethyl)benzenesulfonamide
CID 81414086
5-amino-4-bromo-N-(2-hydroxy-2-methylpropyl)-2-methoxybenzenesulfonamide
CID 81413927
2-[(5-amino-4-bromo-2-methoxyphenyl)sulfonylamino]-N-methylacetamide
CID 81414077
5-amino-4-bromo-2-methoxy-N-prop-2-enylbenzenesulfonamide
CID 81414818
3-amino-4-bromo-N-[(3-hydroxycyclobutyl)methyl]benzenesulfonamide
CID 115329563
5-amino-4-bromo-2-methoxy-N-[(1-methylcyclopentyl)methyl]benzenesulfonamide
CID 81397762
5-amino-4-bromo-N-[(1S,2S)-2-hydroxycyclohexyl]-2-methoxybenzenesulfonamide
CID 107213517
5-amino-4-bromo-N-(2,2-dimethylbutyl)-2-methoxybenzenesulfonamide
CID 103460098
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-4-bromo-2-methoxy-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 81397573

Frequently Asked Questions

What is the IUPAC name of 5-amino-4-bromo-N-[(3-hydroxycyclobutyl)methyl]-2-methoxybenzenesulfonamide?
The IUPAC name of 5-amino-4-bromo-N-[(3-hydroxycyclobutyl)methyl]-2-methoxybenzenesulfonamide (CID 81414494) is 5-amino-4-bromo-N-[(3-hydroxycyclobutyl)methyl]-2-methoxybenzenesulfonamide.
What is the SMILES notation for 5-amino-4-bromo-N-[(3-hydroxycyclobutyl)methyl]-2-methoxybenzenesulfonamide?
The canonical SMILES for 5-amino-4-bromo-N-[(3-hydroxycyclobutyl)methyl]-2-methoxybenzenesulfonamide is COc1cc(Br)c(N)cc1S(=O)(=O)NCC1CC(O)C1.
What is the InChIKey of 5-amino-4-bromo-N-[(3-hydroxycyclobutyl)methyl]-2-methoxybenzenesulfonamide?
The InChIKey is YFJMZSYGBLDOSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O4S/c1-19-11-4-9(13)10(14)5-12(11)20(17,18)15-6-7-2-8(16)3-7/h4-5,7-8,15-16H,2-3,6,14H2,1H3.
What are the key properties of 5-amino-4-bromo-N-[(3-hydroxycyclobutyl)methyl]-2-methoxybenzenesulfonamide?
5-amino-4-bromo-N-[(3-hydroxycyclobutyl)methyl]-2-methoxybenzenesulfonamide has a molecular weight of 365.25 g/mol, XLogP of 1.09, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-bromo-N-[(3-hydroxycyclobutyl)methyl]-2-methoxybenzenesulfonamide is sourced from PubChem (CID 81414494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).