3-chloro-N-ethyl-4-fluoro-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide

C13H15ClFN3O2S — CID 47813005

IUPAC3-chloro-N-ethyl-4-fluoro-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide
SMILESCCN(Cc1cnn(C)c1)S(=O)(=O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C13H15ClFN3O2S/c1-3-18(9-10-7-16-17(2)8-10)21(19,20)11-4-5-13(15)12(14)6-11/h4-8H,3,9H2,1-2H3
InChIKeyFJFIBIDSIOYMLC-UHFFFAOYSA-N
MW331.80 g/mol
LogP2.42
Rot. Bonds5

About 3-chloro-N-ethyl-4-fluoro-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide

3-chloro-N-ethyl-4-fluoro-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide (PubChem CID 47813005) has the molecular formula C13H15ClFN3O2S and a molecular weight of 331.80 g/mol. Its IUPAC name is 3-chloro-N-ethyl-4-fluoro-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-N-ethyl-4-fluoro-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide
PubChem CID47813005
Molecular FormulaC13H15ClFN3O2S
Molecular Weight331.80 g/mol
Exact Mass331.06
IUPAC Name3-chloro-N-ethyl-4-fluoro-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide
SMILESCCN(Cc1cnn(C)c1)S(=O)(=O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C13H15ClFN3O2S/c1-3-18(9-10-7-16-17(2)8-10)21(19,20)11-4-5-13(15)12(14)6-11/h4-8H,3,9H2,1-2H3
InChIKeyFJFIBIDSIOYMLC-UHFFFAOYSA-N
XLogP2.42
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.80
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-N-[(E)-(1-ethyl-5-methylpyrazol-4-yl)methylideneamino]benzenesulfonamide
CID 6873665
2,5-difluoro-N-[(1-methyl-1H-pyrazol-4-yl)methyl]benzenesulfonamide
CID 17376057
4-chloro-N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-N-methylbenzenesulfonamide
CID 19577768
N-[(1-ethylpyrazol-4-yl)methyl]-N-methylbenzenesulfonamide
CID 22204121
2,5-dichloro-N-[(1-ethylpyrazol-4-yl)methyl]-N-methylbenzenesulfonamide
CID 22204139
2-chloro-4-fluoro-N-(3-pyrazol-1-ylpropyl)benzenesulfonamide
CID 45811498
2-fluoro-4-methyl-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide
CID 53597597
3-chloro-2-cyano-N-methyl-N-(2-pyrazol-1-ylethyl)benzenesulfonamide
CID 56805672
3-Fluoro-5-methyl-N-[(1-methylpyrazol-4-YL)methyl]-N-propylbenzenesulfonamide
CID 71982214
1-((4-chlorophenyl)methyl)-1H-pyrazole-4-sulfonyl chloride
CID 60912506
4-((1H-pyrazol-1-yl)methyl)-1-((3-chloro-2-methylphenyl)sulfonyl)piperidine
CID 71781203
1-(2-(1H-pyrazol-1-yl)ethyl)-4-((3-chlorophenyl)sulfonyl)piperazine
CID 71783854

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-ethyl-4-fluoro-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide?
The IUPAC name of 3-chloro-N-ethyl-4-fluoro-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide (CID 47813005) is 3-chloro-N-ethyl-4-fluoro-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 3-chloro-N-ethyl-4-fluoro-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide?
The canonical SMILES for 3-chloro-N-ethyl-4-fluoro-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide is CCN(Cc1cnn(C)c1)S(=O)(=O)c1ccc(F)c(Cl)c1.
What is the InChIKey of 3-chloro-N-ethyl-4-fluoro-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide?
The InChIKey is FJFIBIDSIOYMLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClFN3O2S/c1-3-18(9-10-7-16-17(2)8-10)21(19,20)11-4-5-13(15)12(14)6-11/h4-8H,3,9H2,1-2H3.
What are the key properties of 3-chloro-N-ethyl-4-fluoro-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide?
3-chloro-N-ethyl-4-fluoro-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide has a molecular weight of 331.80 g/mol, XLogP of 2.42, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-ethyl-4-fluoro-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 47813005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).