2-chloro-4-(difluoromethyl)-N-[1-(2-fluorophenyl)pyrazol-4-yl]sulfonylbenzamide

C17H11ClF3N3O3S — CID 166365928

IUPAC2-chloro-4-(difluoromethyl)-N-[1-(2-fluorophenyl)pyrazol-4-yl]sulfonylbenzamide
SMILESO=C(NS(=O)(=O)c1cnn(-c2ccccc2F)c1)c1ccc(C(F)F)cc1Cl
InChIInChI=1S/C17H11ClF3N3O3S/c18-13-7-10(16(20)21)5-6-12(13)17(25)23-28(26,27)11-8-22-24(9-11)15-4-2-1-3-14(15)19/h1-9,16H,(H,23,25)
InChIKeyNTZJNXUPFVARLJ-UHFFFAOYSA-N
MW429.81 g/mol
LogP3.72
Rot. Bonds5

About 2-chloro-4-(difluoromethyl)-N-[1-(2-fluorophenyl)pyrazol-4-yl]sulfonylbenzamide

2-chloro-4-(difluoromethyl)-N-[1-(2-fluorophenyl)pyrazol-4-yl]sulfonylbenzamide (PubChem CID 166365928) has the molecular formula C17H11ClF3N3O3S and a molecular weight of 429.81 g/mol. Its IUPAC name is 2-chloro-4-(difluoromethyl)-N-[1-(2-fluorophenyl)pyrazol-4-yl]sulfonylbenzamide.

Molecular Properties

Compound Name2-chloro-4-(difluoromethyl)-N-[1-(2-fluorophenyl)pyrazol-4-yl]sulfonylbenzamide
PubChem CID166365928
Molecular FormulaC17H11ClF3N3O3S
Molecular Weight429.81 g/mol
Exact Mass429.02
IUPAC Name2-chloro-4-(difluoromethyl)-N-[1-(2-fluorophenyl)pyrazol-4-yl]sulfonylbenzamide
SMILESO=C(NS(=O)(=O)c1cnn(-c2ccccc2F)c1)c1ccc(C(F)F)cc1Cl
InChIInChI=1S/C17H11ClF3N3O3S/c18-13-7-10(16(20)21)5-6-12(13)17(25)23-28(26,27)11-8-22-24(9-11)15-4-2-1-3-14(15)19/h1-9,16H,(H,23,25)
InChIKeyNTZJNXUPFVARLJ-UHFFFAOYSA-N
XLogP3.72
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.81
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(difluoromethyl)-N-[1-(2-fluorophenyl)pyrazol-4-yl]sulfonylbenzamide?
The IUPAC name of 2-chloro-4-(difluoromethyl)-N-[1-(2-fluorophenyl)pyrazol-4-yl]sulfonylbenzamide (CID 166365928) is 2-chloro-4-(difluoromethyl)-N-[1-(2-fluorophenyl)pyrazol-4-yl]sulfonylbenzamide.
What is the SMILES notation for 2-chloro-4-(difluoromethyl)-N-[1-(2-fluorophenyl)pyrazol-4-yl]sulfonylbenzamide?
The canonical SMILES for 2-chloro-4-(difluoromethyl)-N-[1-(2-fluorophenyl)pyrazol-4-yl]sulfonylbenzamide is O=C(NS(=O)(=O)c1cnn(-c2ccccc2F)c1)c1ccc(C(F)F)cc1Cl.
What is the InChIKey of 2-chloro-4-(difluoromethyl)-N-[1-(2-fluorophenyl)pyrazol-4-yl]sulfonylbenzamide?
The InChIKey is NTZJNXUPFVARLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClF3N3O3S/c18-13-7-10(16(20)21)5-6-12(13)17(25)23-28(26,27)11-8-22-24(9-11)15-4-2-1-3-14(15)19/h1-9,16H,(H,23,25).
What are the key properties of 2-chloro-4-(difluoromethyl)-N-[1-(2-fluorophenyl)pyrazol-4-yl]sulfonylbenzamide?
2-chloro-4-(difluoromethyl)-N-[1-(2-fluorophenyl)pyrazol-4-yl]sulfonylbenzamide has a molecular weight of 429.81 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(difluoromethyl)-N-[1-(2-fluorophenyl)pyrazol-4-yl]sulfonylbenzamide is sourced from PubChem (CID 166365928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).