N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-2,4-dimethoxybenzenesulfonamide

C16H22BrN3O4S — CID 22208571

IUPACN-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-2,4-dimethoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCCCn2nc(C)c(Br)c2C)c(OC)c1
InChIInChI=1S/C16H22BrN3O4S/c1-11-16(17)12(2)20(19-11)9-5-8-18-25(21,22)15-7-6-13(23-3)10-14(15)24-4/h6-7,10,18H,5,8-9H2,1-4H3
InChIKeyKUQAURCMIJBLJH-UHFFFAOYSA-N
MW432.34 g/mol
LogP2.65
Rot. Bonds8

About N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-2,4-dimethoxybenzenesulfonamide

N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-2,4-dimethoxybenzenesulfonamide (PubChem CID 22208571) has the molecular formula C16H22BrN3O4S and a molecular weight of 432.34 g/mol. Its IUPAC name is N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-2,4-dimethoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-2,4-dimethoxybenzenesulfonamide
PubChem CID22208571
Molecular FormulaC16H22BrN3O4S
Molecular Weight432.34 g/mol
Exact Mass431.05
IUPAC NameN-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-2,4-dimethoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCCCn2nc(C)c(Br)c2C)c(OC)c1
InChIInChI=1S/C16H22BrN3O4S/c1-11-16(17)12(2)20(19-11)9-5-8-18-25(21,22)15-7-6-13(23-3)10-14(15)24-4/h6-7,10,18H,5,8-9H2,1-4H3
InChIKeyKUQAURCMIJBLJH-UHFFFAOYSA-N
XLogP2.65
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.34
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-2,4-dimethoxybenzenesulfonamide
CID 22208526
N-[3-(4-chloro-3-methylpyrazol-1-yl)propyl]-2,4-dimethoxybenzenesulfonamide
CID 22207325
2,4-dimethoxy-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide
CID 22203631
N-(6-hydroxyhexyl)-2,4-dimethoxybenzenesulfonamide
CID 103918378
N-[(1,5-dimethylpyrazol-4-yl)methyl]-2,4-dimethoxybenzenesulfonamide
CID 22209419
N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-3,5-dimethoxybenzamide
CID 4863020
N-[3,5-dimethyl-1-[(3-phenoxyphenyl)methyl]pyrazol-4-yl]-2,4-dimethoxybenzenesulfonamide
CID 22203103
N-[2-(ethylamino)ethyl]-2,4-dimethoxybenzenesulfonamide
CID 62664941
N-[2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]ethyl]-2,4-dimethoxybenzenesulfonamide
CID 90539276
N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-1-(difluoromethyl)-3,5-dimethylpyrazole-4-sulfonamide
CID 19582943
2,4-dimethoxy-N-[2-(4-methyl-5-oxo-3-pyridin-2-yl-1,2,4-triazol-1-yl)ethyl]benzenesulfonamide
CID 121117846
N-[2-(3,5-dimethoxyphenoxy)ethyl]-2,4-dimethoxybenzenesulfonamide
CID 113102102

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-2,4-dimethoxybenzenesulfonamide?
The IUPAC name of N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-2,4-dimethoxybenzenesulfonamide (CID 22208571) is N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-2,4-dimethoxybenzenesulfonamide.
What is the SMILES notation for N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-2,4-dimethoxybenzenesulfonamide?
The canonical SMILES for N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-2,4-dimethoxybenzenesulfonamide is COc1ccc(S(=O)(=O)NCCCn2nc(C)c(Br)c2C)c(OC)c1.
What is the InChIKey of N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-2,4-dimethoxybenzenesulfonamide?
The InChIKey is KUQAURCMIJBLJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrN3O4S/c1-11-16(17)12(2)20(19-11)9-5-8-18-25(21,22)15-7-6-13(23-3)10-14(15)24-4/h6-7,10,18H,5,8-9H2,1-4H3.
What are the key properties of N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-2,4-dimethoxybenzenesulfonamide?
N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-2,4-dimethoxybenzenesulfonamide has a molecular weight of 432.34 g/mol, XLogP of 2.65, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-2,4-dimethoxybenzenesulfonamide is sourced from PubChem (CID 22208571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).