4-bromo-2-chloro-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]benzenesulfonamide

C13H15BrClN3O2S — CID 62040495

IUPAC4-bromo-2-chloro-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]benzenesulfonamide
SMILESCc1[nH]ncc1CCCNS(=O)(=O)c1ccc(Br)cc1Cl
InChIInChI=1S/C13H15BrClN3O2S/c1-9-10(8-16-18-9)3-2-6-17-21(19,20)13-5-4-11(14)7-12(13)15/h4-5,7-8,17H,2-3,6H2,1H3,(H,16,18)
InChIKeyAVLLXGLXXWMBJL-UHFFFAOYSA-N
MW392.71 g/mol
LogP3.05
Rot. Bonds6

About 4-bromo-2-chloro-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]benzenesulfonamide

4-bromo-2-chloro-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]benzenesulfonamide (PubChem CID 62040495) has the molecular formula C13H15BrClN3O2S and a molecular weight of 392.71 g/mol. Its IUPAC name is 4-bromo-2-chloro-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-2-chloro-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]benzenesulfonamide
PubChem CID62040495
Molecular FormulaC13H15BrClN3O2S
Molecular Weight392.71 g/mol
Exact Mass390.98
IUPAC Name4-bromo-2-chloro-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]benzenesulfonamide
SMILESCc1[nH]ncc1CCCNS(=O)(=O)c1ccc(Br)cc1Cl
InChIInChI=1S/C13H15BrClN3O2S/c1-9-10(8-16-18-9)3-2-6-17-21(19,20)13-5-4-11(14)7-12(13)15/h4-5,7-8,17H,2-3,6H2,1H3,(H,16,18)
InChIKeyAVLLXGLXXWMBJL-UHFFFAOYSA-N
XLogP3.05
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.71
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-amino-4-methyl-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]benzenesulfonamide
CID 62040457
4-bromo-N-(3-bromopropyl)-2-chlorobenzenesulfonamide
CID 43133710
2-amino-6-chloro-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]benzenesulfonamide
CID 62038556
3-(5-methyl-1H-pyrazol-4-yl)-N-(methylsulfamoyl)propan-1-amine
CID 114810051
N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]ethanesulfonamide
CID 62040706
4-bromo-2-chloro-N-(4-methoxybutyl)benzenesulfonamide
CID 61073372
4-bromo-2-chloro-N-(4-methylsulfanylbutyl)benzenesulfonamide
CID 113238999
2-(aminomethyl)-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]pyridine-3-sulfonamide
CID 106594373
4-[3-(dimethylsulfamoylamino)propyl]-5-methyl-1H-pyrazole
CID 62040310
5-fluoro-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]pyridine-3-sulfonamide
CID 62040501
2,5-dibromo-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]benzamide
CID 114372171
5-bromo-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]pyridin-2-amine
CID 62040259

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-chloro-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]benzenesulfonamide?
The IUPAC name of 4-bromo-2-chloro-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]benzenesulfonamide (CID 62040495) is 4-bromo-2-chloro-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]benzenesulfonamide.
What is the SMILES notation for 4-bromo-2-chloro-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]benzenesulfonamide?
The canonical SMILES for 4-bromo-2-chloro-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]benzenesulfonamide is Cc1[nH]ncc1CCCNS(=O)(=O)c1ccc(Br)cc1Cl.
What is the InChIKey of 4-bromo-2-chloro-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]benzenesulfonamide?
The InChIKey is AVLLXGLXXWMBJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrClN3O2S/c1-9-10(8-16-18-9)3-2-6-17-21(19,20)13-5-4-11(14)7-12(13)15/h4-5,7-8,17H,2-3,6H2,1H3,(H,16,18).
What are the key properties of 4-bromo-2-chloro-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]benzenesulfonamide?
4-bromo-2-chloro-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]benzenesulfonamide has a molecular weight of 392.71 g/mol, XLogP of 3.05, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-chloro-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]benzenesulfonamide is sourced from PubChem (CID 62040495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).