N-(4-bromo-3,5-dimethylphenyl)-4-(methylaminomethyl)-1H-pyrazole-5-sulfonamide

C13H17BrN4O2S — CID 106087341

IUPACN-(4-bromo-3,5-dimethylphenyl)-4-(methylaminomethyl)-1H-pyrazole-5-sulfonamide
SMILESCNCc1cn[nH]c1S(=O)(=O)Nc1cc(C)c(Br)c(C)c1
InChIInChI=1S/C13H17BrN4O2S/c1-8-4-11(5-9(2)12(8)14)18-21(19,20)13-10(6-15-3)7-16-17-13/h4-5,7,15,18H,6H2,1-3H3,(H,16,17)
InChIKeyFEQOCLPOVFBEQR-UHFFFAOYSA-N
MW373.28 g/mol
LogP2.31
Rot. Bonds5

About N-(4-bromo-3,5-dimethylphenyl)-4-(methylaminomethyl)-1H-pyrazole-5-sulfonamide

N-(4-bromo-3,5-dimethylphenyl)-4-(methylaminomethyl)-1H-pyrazole-5-sulfonamide (PubChem CID 106087341) has the molecular formula C13H17BrN4O2S and a molecular weight of 373.28 g/mol. Its IUPAC name is N-(4-bromo-3,5-dimethylphenyl)-4-(methylaminomethyl)-1H-pyrazole-5-sulfonamide.

Molecular Properties

Compound NameN-(4-bromo-3,5-dimethylphenyl)-4-(methylaminomethyl)-1H-pyrazole-5-sulfonamide
PubChem CID106087341
Molecular FormulaC13H17BrN4O2S
Molecular Weight373.28 g/mol
Exact Mass372.03
IUPAC NameN-(4-bromo-3,5-dimethylphenyl)-4-(methylaminomethyl)-1H-pyrazole-5-sulfonamide
SMILESCNCc1cn[nH]c1S(=O)(=O)Nc1cc(C)c(Br)c(C)c1
InChIInChI=1S/C13H17BrN4O2S/c1-8-4-11(5-9(2)12(8)14)18-21(19,20)13-10(6-15-3)7-16-17-13/h4-5,7,15,18H,6H2,1-3H3,(H,16,17)
InChIKeyFEQOCLPOVFBEQR-UHFFFAOYSA-N
XLogP2.31
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.28
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-bromo-3-methylphenyl)-4-(methylaminomethyl)-1H-pyrazole-5-sulfonamide
CID 106058544
4-(methylaminomethyl)-N-(6-methyl-3-pyridinyl)-1H-pyrazole-5-sulfonamide
CID 106073192
4-(methylaminomethyl)-N-pyrimidin-5-yl-1H-pyrazole-5-sulfonamide
CID 106088621
N-(4-chlorophenyl)-4-(methylaminomethyl)-1H-pyrazole-5-sulfonamide
CID 106060777
N-(5-bromo-2,4-difluorophenyl)-4-(methylaminomethyl)-1H-pyrazole-5-sulfonamide
CID 106087034
N-(5-bromo-2-chlorophenyl)-4-(methylaminomethyl)-1H-pyrazole-5-sulfonamide
CID 106056684
N-(3-bromo-5-methylphenyl)-4-(ethylaminomethyl)-1H-pyrazole-5-sulfonamide
CID 106089323
N-[3-(dimethylamino)phenyl]-4-(methylaminomethyl)-1H-pyrazole-5-sulfonamide
CID 106073945
N-(5-bromo-2-methoxyphenyl)-4-(methylaminomethyl)-1H-pyrazole-5-sulfonamide
CID 106052104
4-(aminomethyl)-N-(3-bromo-5-methylphenyl)-1H-pyrazole-5-sulfonamide
CID 106089279
N-(5-chloro-2-fluorophenyl)-4-(methylaminomethyl)-1H-pyrazole-5-sulfonamide
CID 106030354
4-(aminomethyl)-N-(3-bromo-4-methylphenyl)-1H-pyrazole-5-sulfonamide
CID 106064469

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3,5-dimethylphenyl)-4-(methylaminomethyl)-1H-pyrazole-5-sulfonamide?
The IUPAC name of N-(4-bromo-3,5-dimethylphenyl)-4-(methylaminomethyl)-1H-pyrazole-5-sulfonamide (CID 106087341) is N-(4-bromo-3,5-dimethylphenyl)-4-(methylaminomethyl)-1H-pyrazole-5-sulfonamide.
What is the SMILES notation for N-(4-bromo-3,5-dimethylphenyl)-4-(methylaminomethyl)-1H-pyrazole-5-sulfonamide?
The canonical SMILES for N-(4-bromo-3,5-dimethylphenyl)-4-(methylaminomethyl)-1H-pyrazole-5-sulfonamide is CNCc1cn[nH]c1S(=O)(=O)Nc1cc(C)c(Br)c(C)c1.
What is the InChIKey of N-(4-bromo-3,5-dimethylphenyl)-4-(methylaminomethyl)-1H-pyrazole-5-sulfonamide?
The InChIKey is FEQOCLPOVFBEQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN4O2S/c1-8-4-11(5-9(2)12(8)14)18-21(19,20)13-10(6-15-3)7-16-17-13/h4-5,7,15,18H,6H2,1-3H3,(H,16,17).
What are the key properties of N-(4-bromo-3,5-dimethylphenyl)-4-(methylaminomethyl)-1H-pyrazole-5-sulfonamide?
N-(4-bromo-3,5-dimethylphenyl)-4-(methylaminomethyl)-1H-pyrazole-5-sulfonamide has a molecular weight of 373.28 g/mol, XLogP of 2.31, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-3,5-dimethylphenyl)-4-(methylaminomethyl)-1H-pyrazole-5-sulfonamide is sourced from PubChem (CID 106087341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).