5-chloro-N-[(2-chloro-6-fluorophenyl)methyl]-N,1,3-trimethylpyrazole-4-sulfonamide

C13H14Cl2FN3O2S — CID 55731451

IUPAC5-chloro-N-[(2-chloro-6-fluorophenyl)methyl]-N,1,3-trimethylpyrazole-4-sulfonamide
SMILESCc1nn(C)c(Cl)c1S(=O)(=O)N(C)Cc1c(F)cccc1Cl
InChIInChI=1S/C13H14Cl2FN3O2S/c1-8-12(13(15)19(3)17-8)22(20,21)18(2)7-9-10(14)5-4-6-11(9)16/h4-6H,7H2,1-3H3
InChIKeyMKKGNGMJAFDOKZ-UHFFFAOYSA-N
MW366.25 g/mol
LogP3.00
Rot. Bonds4

About 5-chloro-N-[(2-chloro-6-fluorophenyl)methyl]-N,1,3-trimethylpyrazole-4-sulfonamide

5-chloro-N-[(2-chloro-6-fluorophenyl)methyl]-N,1,3-trimethylpyrazole-4-sulfonamide (PubChem CID 55731451) has the molecular formula C13H14Cl2FN3O2S and a molecular weight of 366.25 g/mol. Its IUPAC name is 5-chloro-N-[(2-chloro-6-fluorophenyl)methyl]-N,1,3-trimethylpyrazole-4-sulfonamide.

Molecular Properties

Compound Name5-chloro-N-[(2-chloro-6-fluorophenyl)methyl]-N,1,3-trimethylpyrazole-4-sulfonamide
PubChem CID55731451
Molecular FormulaC13H14Cl2FN3O2S
Molecular Weight366.25 g/mol
Exact Mass365.02
IUPAC Name5-chloro-N-[(2-chloro-6-fluorophenyl)methyl]-N,1,3-trimethylpyrazole-4-sulfonamide
SMILESCc1nn(C)c(Cl)c1S(=O)(=O)N(C)Cc1c(F)cccc1Cl
InChIInChI=1S/C13H14Cl2FN3O2S/c1-8-12(13(15)19(3)17-8)22(20,21)18(2)7-9-10(14)5-4-6-11(9)16/h4-6H,7H2,1-3H3
InChIKeyMKKGNGMJAFDOKZ-UHFFFAOYSA-N
XLogP3.00
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.25
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2-chlorophenyl)methyl]-1,3-dimethylpyrazole-4-sulfonamide
CID 1510476
N-[(2-chlorophenyl)methyl]-1-ethyl-5-methylpyrazole-4-sulfonamide
CID 6466638
4-fluoro-N-methyl-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]benzenesulfonamide
CID 757080
N-[2-(4-chlorophenyl)ethyl]-1,3,5-trimethylpyrazole-4-sulfonamide
CID 5123202
1-(2-chloro-4-fluorobenzyl)-4-[(1,3-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazine
CID 6465363
3-[(2-Chloro-6-fluorophenyl)methylsulfanyl]-5,7-dimethylpyrazolo[5,4-e][1,4,2]dithiazine 1,1-dioxide
CID 2805686
4-(4-Chlorobenzyl)-1-((1,3,5-trimethyl-1H-pyrazol-4-yl)sulfonyl)piperidine
CID 72550442
4-(4-Chloro-3-fluorobenzyl)-1-((1,3,5-trimethyl-1H-pyrazol-4-yl)sulfonyl)piperidine
CID 72550886
4-(4-Chloro-2-fluorobenzyl)-4-fluoro-1-((1,3,5-trimethyl-1H-pyrazol-4-yl)sulfonyl)piperidine
CID 72551106
4-(4-Chloro-2-fluorobenzyl)-1-((1,3,5-trimethyl-1H-pyrazol-4-yl)sulfonyl)piperidine
CID 72551107
2-(4-Chlorophenyl)-2-(1-((1,5-dimethyl-3-(trifluoromethyl)-1H-pyrazol-4-yl) sulfonyl)piperidin-4-ylidene)acetonitrile
CID 86580544
4-(4-Chloro-2-fluorobenzylidene)-1-((1,3,5-trimethyl-1H-pyrazol-4-yl) sulfonyl)piperidine
CID 86580704

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(2-chloro-6-fluorophenyl)methyl]-N,1,3-trimethylpyrazole-4-sulfonamide?
The IUPAC name of 5-chloro-N-[(2-chloro-6-fluorophenyl)methyl]-N,1,3-trimethylpyrazole-4-sulfonamide (CID 55731451) is 5-chloro-N-[(2-chloro-6-fluorophenyl)methyl]-N,1,3-trimethylpyrazole-4-sulfonamide.
What is the SMILES notation for 5-chloro-N-[(2-chloro-6-fluorophenyl)methyl]-N,1,3-trimethylpyrazole-4-sulfonamide?
The canonical SMILES for 5-chloro-N-[(2-chloro-6-fluorophenyl)methyl]-N,1,3-trimethylpyrazole-4-sulfonamide is Cc1nn(C)c(Cl)c1S(=O)(=O)N(C)Cc1c(F)cccc1Cl.
What is the InChIKey of 5-chloro-N-[(2-chloro-6-fluorophenyl)methyl]-N,1,3-trimethylpyrazole-4-sulfonamide?
The InChIKey is MKKGNGMJAFDOKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl2FN3O2S/c1-8-12(13(15)19(3)17-8)22(20,21)18(2)7-9-10(14)5-4-6-11(9)16/h4-6H,7H2,1-3H3.
What are the key properties of 5-chloro-N-[(2-chloro-6-fluorophenyl)methyl]-N,1,3-trimethylpyrazole-4-sulfonamide?
5-chloro-N-[(2-chloro-6-fluorophenyl)methyl]-N,1,3-trimethylpyrazole-4-sulfonamide has a molecular weight of 366.25 g/mol, XLogP of 3.00, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(2-chloro-6-fluorophenyl)methyl]-N,1,3-trimethylpyrazole-4-sulfonamide is sourced from PubChem (CID 55731451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).