5-amino-4-bromo-2-methoxy-N-(2-pyrazol-1-ylethyl)benzenesulfonamide

C12H15BrN4O3S — CID 81396960

IUPAC5-amino-4-bromo-2-methoxy-N-(2-pyrazol-1-ylethyl)benzenesulfonamide
SMILESCOc1cc(Br)c(N)cc1S(=O)(=O)NCCn1cccn1
InChIInChI=1S/C12H15BrN4O3S/c1-20-11-7-9(13)10(14)8-12(11)21(18,19)16-4-6-17-5-2-3-15-17/h2-3,5,7-8,16H,4,6,14H2,1H3
InChIKeyGGGBBGRGBZIMLE-UHFFFAOYSA-N
MW375.25 g/mol
LogP1.21
Rot. Bonds6

About 5-amino-4-bromo-2-methoxy-N-(2-pyrazol-1-ylethyl)benzenesulfonamide

5-amino-4-bromo-2-methoxy-N-(2-pyrazol-1-ylethyl)benzenesulfonamide (PubChem CID 81396960) has the molecular formula C12H15BrN4O3S and a molecular weight of 375.25 g/mol. Its IUPAC name is 5-amino-4-bromo-2-methoxy-N-(2-pyrazol-1-ylethyl)benzenesulfonamide.

Molecular Properties

Compound Name5-amino-4-bromo-2-methoxy-N-(2-pyrazol-1-ylethyl)benzenesulfonamide
PubChem CID81396960
Molecular FormulaC12H15BrN4O3S
Molecular Weight375.25 g/mol
Exact Mass374.00
IUPAC Name5-amino-4-bromo-2-methoxy-N-(2-pyrazol-1-ylethyl)benzenesulfonamide
SMILESCOc1cc(Br)c(N)cc1S(=O)(=O)NCCn1cccn1
InChIInChI=1S/C12H15BrN4O3S/c1-20-11-7-9(13)10(14)8-12(11)21(18,19)16-4-6-17-5-2-3-15-17/h2-3,5,7-8,16H,4,6,14H2,1H3
InChIKeyGGGBBGRGBZIMLE-UHFFFAOYSA-N
XLogP1.21
TPSA99.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.25
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-methoxy-4,5-dimethyl-N-(2-pyrazol-1-ylethyl)benzenesulfonamide
CID 110716631
5-amino-2-methoxy-N-(2-pyrazol-1-ylethyl)benzenesulfonamide
CID 61459711
5-amino-4-bromo-N-ethyl-2-methoxybenzenesulfonamide
CID 81414565
4-(aminomethyl)-2-methoxy-N-(2-pyrazol-1-ylethyl)benzenesulfonamide
CID 106054609
5-amino-4-bromo-2-methoxy-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 81397573
3-amino-5-bromo-2-methyl-N-(2-pyrazol-1-ylethyl)benzenesulfonamide
CID 114379310
5-amino-4-bromo-2-methoxy-N-(3-propoxypropyl)benzenesulfonamide
CID 82941189
5-amino-4-bromo-N-(2,2-dimethylbutyl)-2-methoxybenzenesulfonamide
CID 103460098
5-(aminomethyl)-3-bromo-2-methyl-N-(2-pyrazol-1-ylethyl)benzenesulfonamide
CID 106054607
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-N-(1-ethylpyrazol-4-yl)-2-methoxybenzenesulfonamide
CID 81396831

Frequently Asked Questions

What is the IUPAC name of 5-amino-4-bromo-2-methoxy-N-(2-pyrazol-1-ylethyl)benzenesulfonamide?
The IUPAC name of 5-amino-4-bromo-2-methoxy-N-(2-pyrazol-1-ylethyl)benzenesulfonamide (CID 81396960) is 5-amino-4-bromo-2-methoxy-N-(2-pyrazol-1-ylethyl)benzenesulfonamide.
What is the SMILES notation for 5-amino-4-bromo-2-methoxy-N-(2-pyrazol-1-ylethyl)benzenesulfonamide?
The canonical SMILES for 5-amino-4-bromo-2-methoxy-N-(2-pyrazol-1-ylethyl)benzenesulfonamide is COc1cc(Br)c(N)cc1S(=O)(=O)NCCn1cccn1.
What is the InChIKey of 5-amino-4-bromo-2-methoxy-N-(2-pyrazol-1-ylethyl)benzenesulfonamide?
The InChIKey is GGGBBGRGBZIMLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN4O3S/c1-20-11-7-9(13)10(14)8-12(11)21(18,19)16-4-6-17-5-2-3-15-17/h2-3,5,7-8,16H,4,6,14H2,1H3.
What are the key properties of 5-amino-4-bromo-2-methoxy-N-(2-pyrazol-1-ylethyl)benzenesulfonamide?
5-amino-4-bromo-2-methoxy-N-(2-pyrazol-1-ylethyl)benzenesulfonamide has a molecular weight of 375.25 g/mol, XLogP of 1.21, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-bromo-2-methoxy-N-(2-pyrazol-1-ylethyl)benzenesulfonamide is sourced from PubChem (CID 81396960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).