4-chloro-N-ethyl-N-[(1-methylpyrazol-4-yl)methyl]-2-(trifluoromethyl)benzenesulfonamide

C14H15ClF3N3O2S — CID 47813014

IUPAC4-chloro-N-ethyl-N-[(1-methylpyrazol-4-yl)methyl]-2-(trifluoromethyl)benzenesulfonamide
SMILESCCN(Cc1cnn(C)c1)S(=O)(=O)c1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C14H15ClF3N3O2S/c1-3-21(9-10-7-19-20(2)8-10)24(22,23)13-5-4-11(15)6-12(13)14(16,17)18/h4-8H,3,9H2,1-2H3
InChIKeyDGDRXGPXBKVAKI-UHFFFAOYSA-N
MW381.81 g/mol
LogP3.30
Rot. Bonds5

About 4-chloro-N-ethyl-N-[(1-methylpyrazol-4-yl)methyl]-2-(trifluoromethyl)benzenesulfonamide

4-chloro-N-ethyl-N-[(1-methylpyrazol-4-yl)methyl]-2-(trifluoromethyl)benzenesulfonamide (PubChem CID 47813014) has the molecular formula C14H15ClF3N3O2S and a molecular weight of 381.81 g/mol. Its IUPAC name is 4-chloro-N-ethyl-N-[(1-methylpyrazol-4-yl)methyl]-2-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-ethyl-N-[(1-methylpyrazol-4-yl)methyl]-2-(trifluoromethyl)benzenesulfonamide
PubChem CID47813014
Molecular FormulaC14H15ClF3N3O2S
Molecular Weight381.81 g/mol
Exact Mass381.05
IUPAC Name4-chloro-N-ethyl-N-[(1-methylpyrazol-4-yl)methyl]-2-(trifluoromethyl)benzenesulfonamide
SMILESCCN(Cc1cnn(C)c1)S(=O)(=O)c1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C14H15ClF3N3O2S/c1-3-21(9-10-7-19-20(2)8-10)24(22,23)13-5-4-11(15)6-12(13)14(16,17)18/h4-8H,3,9H2,1-2H3
InChIKeyDGDRXGPXBKVAKI-UHFFFAOYSA-N
XLogP3.30
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.81
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-ethyl-N-[(1-methylpyrazol-4-yl)methyl]-2-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 4-chloro-N-ethyl-N-[(1-methylpyrazol-4-yl)methyl]-2-(trifluoromethyl)benzenesulfonamide (CID 47813014) is 4-chloro-N-ethyl-N-[(1-methylpyrazol-4-yl)methyl]-2-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-ethyl-N-[(1-methylpyrazol-4-yl)methyl]-2-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 4-chloro-N-ethyl-N-[(1-methylpyrazol-4-yl)methyl]-2-(trifluoromethyl)benzenesulfonamide is CCN(Cc1cnn(C)c1)S(=O)(=O)c1ccc(Cl)cc1C(F)(F)F.
What is the InChIKey of 4-chloro-N-ethyl-N-[(1-methylpyrazol-4-yl)methyl]-2-(trifluoromethyl)benzenesulfonamide?
The InChIKey is DGDRXGPXBKVAKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClF3N3O2S/c1-3-21(9-10-7-19-20(2)8-10)24(22,23)13-5-4-11(15)6-12(13)14(16,17)18/h4-8H,3,9H2,1-2H3.
What are the key properties of 4-chloro-N-ethyl-N-[(1-methylpyrazol-4-yl)methyl]-2-(trifluoromethyl)benzenesulfonamide?
4-chloro-N-ethyl-N-[(1-methylpyrazol-4-yl)methyl]-2-(trifluoromethyl)benzenesulfonamide has a molecular weight of 381.81 g/mol, XLogP of 3.30, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-ethyl-N-[(1-methylpyrazol-4-yl)methyl]-2-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 47813014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).