3-amino-5-bromo-2-methyl-N-(2-pyrazol-1-ylethyl)benzenesulfonamide

C12H15BrN4O2S — CID 114379310

IUPAC3-amino-5-bromo-2-methyl-N-(2-pyrazol-1-ylethyl)benzenesulfonamide
SMILESCc1c(N)cc(Br)cc1S(=O)(=O)NCCn1cccn1
InChIInChI=1S/C12H15BrN4O2S/c1-9-11(14)7-10(13)8-12(9)20(18,19)16-4-6-17-5-2-3-15-17/h2-3,5,7-8,16H,4,6,14H2,1H3
InChIKeyLTSYHCDFUIOABH-UHFFFAOYSA-N
MW359.25 g/mol
LogP1.51
Rot. Bonds5

About 3-amino-5-bromo-2-methyl-N-(2-pyrazol-1-ylethyl)benzenesulfonamide

3-amino-5-bromo-2-methyl-N-(2-pyrazol-1-ylethyl)benzenesulfonamide (PubChem CID 114379310) has the molecular formula C12H15BrN4O2S and a molecular weight of 359.25 g/mol. Its IUPAC name is 3-amino-5-bromo-2-methyl-N-(2-pyrazol-1-ylethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-amino-5-bromo-2-methyl-N-(2-pyrazol-1-ylethyl)benzenesulfonamide
PubChem CID114379310
Molecular FormulaC12H15BrN4O2S
Molecular Weight359.25 g/mol
Exact Mass358.01
IUPAC Name3-amino-5-bromo-2-methyl-N-(2-pyrazol-1-ylethyl)benzenesulfonamide
SMILESCc1c(N)cc(Br)cc1S(=O)(=O)NCCn1cccn1
InChIInChI=1S/C12H15BrN4O2S/c1-9-11(14)7-10(13)8-12(9)20(18,19)16-4-6-17-5-2-3-15-17/h2-3,5,7-8,16H,4,6,14H2,1H3
InChIKeyLTSYHCDFUIOABH-UHFFFAOYSA-N
XLogP1.51
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.25
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(aminomethyl)-3-bromo-2-methyl-N-(2-pyrazol-1-ylethyl)benzenesulfonamide
CID 106054607
5-amino-4-bromo-2-methoxy-N-(2-pyrazol-1-ylethyl)benzenesulfonamide
CID 81396960
2-bromo-5-(methylaminomethyl)-N-(2-pyrazol-1-ylethyl)thiophene-3-sulfonamide
CID 106054649
3-amino-5-bromo-2-methyl-N-(2-pyrazol-1-ylethyl)benzamide
CID 107872526
3-[(3-amino-5-bromo-2-methylphenyl)sulfonylamino]-N-ethylpropanamide
CID 114380127
2-amino-4-fluoro-N-(2-pyrazol-1-ylethyl)benzenesulfonamide
CID 61460076
3-amino-5-bromo-N-[3-(methanesulfonamido)propyl]-2-methylbenzenesulfonamide
CID 106333213
3-amino-5-methyl-N-(2-pyrazol-1-ylethyl)benzenesulfonamide
CID 61460006
2-methoxy-4,5-dimethyl-N-(2-pyrazol-1-ylethyl)benzenesulfonamide
CID 110716631
3-bromo-N-(2-pyrazol-1-ylethyl)benzenesulfonamide
CID 54951763
3-amino-5-bromo-N-(2-butoxyethyl)-2-methylbenzenesulfonamide
CID 114379255
4-fluoro-2-methyl-N-(2-pyrazol-1-ylethyl)benzenesulfonamide
CID 110716621

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-bromo-2-methyl-N-(2-pyrazol-1-ylethyl)benzenesulfonamide?
The IUPAC name of 3-amino-5-bromo-2-methyl-N-(2-pyrazol-1-ylethyl)benzenesulfonamide (CID 114379310) is 3-amino-5-bromo-2-methyl-N-(2-pyrazol-1-ylethyl)benzenesulfonamide.
What is the SMILES notation for 3-amino-5-bromo-2-methyl-N-(2-pyrazol-1-ylethyl)benzenesulfonamide?
The canonical SMILES for 3-amino-5-bromo-2-methyl-N-(2-pyrazol-1-ylethyl)benzenesulfonamide is Cc1c(N)cc(Br)cc1S(=O)(=O)NCCn1cccn1.
What is the InChIKey of 3-amino-5-bromo-2-methyl-N-(2-pyrazol-1-ylethyl)benzenesulfonamide?
The InChIKey is LTSYHCDFUIOABH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN4O2S/c1-9-11(14)7-10(13)8-12(9)20(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 3-amino-5-bromo-2-methyl-N-(2-pyrazol-1-ylethyl)benzenesulfonamide?
3-amino-5-bromo-2-methyl-N-(2-pyrazol-1-ylethyl)benzenesulfonamide has a molecular weight of 359.25 g/mol, XLogP of 1.51, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-bromo-2-methyl-N-(2-pyrazol-1-ylethyl)benzenesulfonamide is sourced from PubChem (CID 114379310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).