2-amino-4-bromo-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide

C11H13BrN4O2S — CID 61350401

IUPAC2-amino-4-bromo-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide
SMILESCn1cc(CNS(=O)(=O)c2ccc(Br)cc2N)cn1
InChIInChI=1S/C11H13BrN4O2S/c1-16-7-8(5-14-16)6-15-19(17,18)11-3-2-9(12)4-10(11)13/h2-5,7,15H,6,13H2,1H3
InChIKeyHPUONXRBXBNSHN-UHFFFAOYSA-N
MW345.22 g/mol
LogP1.24
Rot. Bonds4

About 2-amino-4-bromo-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide

2-amino-4-bromo-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide (PubChem CID 61350401) has the molecular formula C11H13BrN4O2S and a molecular weight of 345.22 g/mol. Its IUPAC name is 2-amino-4-bromo-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name2-amino-4-bromo-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide
PubChem CID61350401
Molecular FormulaC11H13BrN4O2S
Molecular Weight345.22 g/mol
Exact Mass343.99
IUPAC Name2-amino-4-bromo-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide
SMILESCn1cc(CNS(=O)(=O)c2ccc(Br)cc2N)cn1
InChIInChI=1S/C11H13BrN4O2S/c1-16-7-8(5-14-16)6-15-19(17,18)11-3-2-9(12)4-10(11)13/h2-5,7,15H,6,13H2,1H3
InChIKeyHPUONXRBXBNSHN-UHFFFAOYSA-N
XLogP1.24
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.22
LogP ≤ 51.24
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

3-amino-4-[(1-methylpyrazol-4-yl)methylsulfamoyl]benzamide
CID 81466386
3-amino-2-bromo-5-chloro-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide
CID 62956906
5-amino-2-methyl-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide
CID 61351156
2,4-dibromo-N-[2-(1-methylpyrazol-4-yl)ethyl]benzenesulfonamide
CID 47305787
5-amino-N-[(1-methylpyrazol-4-yl)methyl]-2-nitrobenzenesulfonamide
CID 62158520
5-(aminomethyl)-2-chloro-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide
CID 106018200
4-bromo-2-[2-(1-methylpyrazol-4-yl)ethylsulfonyl]aniline
CID 103020538
5-(aminomethyl)-2,3-dimethyl-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide
CID 106018285
2-amino-3,6-dimethyl-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide
CID 103171325
1-(2-amino-5-bromophenyl)-2-(1-methylpyrazol-4-yl)ethanone
CID 82703777
2-amino-4-bromo-N-[(5-methylfuran-2-yl)methyl]benzenesulfonamide
CID 55081929
2-amino-4-bromo-N-[(1,4-dimethylpiperazin-2-yl)methyl]benzenesulfonamide
CID 63896855

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-bromo-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide?
The IUPAC name of 2-amino-4-bromo-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide (CID 61350401) is 2-amino-4-bromo-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 2-amino-4-bromo-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide?
The canonical SMILES for 2-amino-4-bromo-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide is Cn1cc(CNS(=O)(=O)c2ccc(Br)cc2N)cn1.
What is the InChIKey of 2-amino-4-bromo-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide?
The InChIKey is HPUONXRBXBNSHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN4O2S/c1-16-7-8(5-14-16)6-15-19(17,18)11-3-2-9(12)4-10(11)13/h2-5,7,15H,6,13H2,1H3.
What are the key properties of 2-amino-4-bromo-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide?
2-amino-4-bromo-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide has a molecular weight of 345.22 g/mol, XLogP of 1.24, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-bromo-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 61350401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).