5-amino-4-bromo-2-methoxy-N-(3-propoxypropyl)benzenesulfonamide

C13H21BrN2O4S — CID 82941189

IUPAC5-amino-4-bromo-2-methoxy-N-(3-propoxypropyl)benzenesulfonamide
SMILESCCCOCCCNS(=O)(=O)c1cc(N)c(Br)cc1OC
InChIInChI=1S/C13H21BrN2O4S/c1-3-6-20-7-4-5-16-21(17,18)13-9-11(15)10(14)8-12(13)19-2/h8-9,16H,3-7,15H2,1-2H3
InChIKeyZLTWXWWMMCSJLU-UHFFFAOYSA-N
MW381.29 g/mol
LogP2.13
Rot. Bonds9

About 5-amino-4-bromo-2-methoxy-N-(3-propoxypropyl)benzenesulfonamide

5-amino-4-bromo-2-methoxy-N-(3-propoxypropyl)benzenesulfonamide (PubChem CID 82941189) has the molecular formula C13H21BrN2O4S and a molecular weight of 381.29 g/mol. Its IUPAC name is 5-amino-4-bromo-2-methoxy-N-(3-propoxypropyl)benzenesulfonamide.

Molecular Properties

Compound Name5-amino-4-bromo-2-methoxy-N-(3-propoxypropyl)benzenesulfonamide
PubChem CID82941189
Molecular FormulaC13H21BrN2O4S
Molecular Weight381.29 g/mol
Exact Mass380.04
IUPAC Name5-amino-4-bromo-2-methoxy-N-(3-propoxypropyl)benzenesulfonamide
SMILESCCCOCCCNS(=O)(=O)c1cc(N)c(Br)cc1OC
InChIInChI=1S/C13H21BrN2O4S/c1-3-6-20-7-4-5-16-21(17,18)13-9-11(15)10(14)8-12(13)19-2/h8-9,16H,3-7,15H2,1-2H3
InChIKeyZLTWXWWMMCSJLU-UHFFFAOYSA-N
XLogP2.13
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.29
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-amino-4-bromo-N-ethyl-2-methoxybenzenesulfonamide
CID 81414565
2-amino-4,5-dimethyl-N-(3-propoxypropyl)benzenesulfonamide
CID 82949556
2,5-dimethoxy-N-(3-propoxypropyl)benzenesulfonamide
CID 4987407
5-amino-4-bromo-N-(2,2-dimethylbutyl)-2-methoxybenzenesulfonamide
CID 103460098
5-amino-4-bromo-2-methoxy-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 81397573
5-amino-4-bromo-2-methoxy-N-prop-2-enylbenzenesulfonamide
CID 81414818
5-amino-4-bromo-N-(2-hydroxy-2-methylpropyl)-2-methoxybenzenesulfonamide
CID 81413927
5-amino-4-bromo-2-methoxy-N-(2-pyrazol-1-ylethyl)benzenesulfonamide
CID 81396960
5-amino-2,4-dimethoxy-N-(4-methoxybutyl)benzenesulfonamide
CID 102945974
5-amino-2-chloro-4-fluoro-N-(3-propoxypropyl)benzenesulfonamide
CID 82949557
5-amino-4-bromo-2-methoxy-N-pentan-3-ylbenzenesulfonamide
CID 81414481
2-amino-5-chloro-N-(3-propoxypropyl)benzenesulfonamide
CID 82940052

Frequently Asked Questions

What is the IUPAC name of 5-amino-4-bromo-2-methoxy-N-(3-propoxypropyl)benzenesulfonamide?
The IUPAC name of 5-amino-4-bromo-2-methoxy-N-(3-propoxypropyl)benzenesulfonamide (CID 82941189) is 5-amino-4-bromo-2-methoxy-N-(3-propoxypropyl)benzenesulfonamide.
What is the SMILES notation for 5-amino-4-bromo-2-methoxy-N-(3-propoxypropyl)benzenesulfonamide?
The canonical SMILES for 5-amino-4-bromo-2-methoxy-N-(3-propoxypropyl)benzenesulfonamide is CCCOCCCNS(=O)(=O)c1cc(N)c(Br)cc1OC.
What is the InChIKey of 5-amino-4-bromo-2-methoxy-N-(3-propoxypropyl)benzenesulfonamide?
The InChIKey is ZLTWXWWMMCSJLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrN2O4S/c1-3-6-20-7-4-5-16-21(17,18)13-9-11(15)10(14)8-12(13)19-2/h8-9,16H,3-7,15H2,1-2H3.
What are the key properties of 5-amino-4-bromo-2-methoxy-N-(3-propoxypropyl)benzenesulfonamide?
5-amino-4-bromo-2-methoxy-N-(3-propoxypropyl)benzenesulfonamide has a molecular weight of 381.29 g/mol, XLogP of 2.13, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-bromo-2-methoxy-N-(3-propoxypropyl)benzenesulfonamide is sourced from PubChem (CID 82941189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).