N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3,4-difluorobenzenesulfonamide

C16H11BrF3N3O2S — CID 17374412

IUPACN-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3,4-difluorobenzenesulfonamide
SMILESO=S(=O)(Nc1nn(Cc2ccccc2F)cc1Br)c1ccc(F)c(F)c1
InChIInChI=1S/C16H11BrF3N3O2S/c17-12-9-23(8-10-3-1-2-4-13(10)18)21-16(12)22-26(24,25)11-5-6-14(19)15(20)7-11/h1-7,9H,8H2,(H,21,22)
InChIKeyTZULFYLKSGICHA-UHFFFAOYSA-N
MW446.25 g/mol
LogP3.91
Rot. Bonds5

About N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3,4-difluorobenzenesulfonamide

N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3,4-difluorobenzenesulfonamide (PubChem CID 17374412) has the molecular formula C16H11BrF3N3O2S and a molecular weight of 446.25 g/mol. Its IUPAC name is N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3,4-difluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3,4-difluorobenzenesulfonamide
PubChem CID17374412
Molecular FormulaC16H11BrF3N3O2S
Molecular Weight446.25 g/mol
Exact Mass444.97
IUPAC NameN-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3,4-difluorobenzenesulfonamide
SMILESO=S(=O)(Nc1nn(Cc2ccccc2F)cc1Br)c1ccc(F)c(F)c1
InChIInChI=1S/C16H11BrF3N3O2S/c17-12-9-23(8-10-3-1-2-4-13(10)18)21-16(12)22-26(24,25)11-5-6-14(19)15(20)7-11/h1-7,9H,8H2,(H,21,22)
InChIKeyTZULFYLKSGICHA-UHFFFAOYSA-N
XLogP3.91
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.25
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3,4-difluorobenzenesulfonamide?
The IUPAC name of N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3,4-difluorobenzenesulfonamide (CID 17374412) is N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3,4-difluorobenzenesulfonamide.
What is the SMILES notation for N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3,4-difluorobenzenesulfonamide?
The canonical SMILES for N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3,4-difluorobenzenesulfonamide is O=S(=O)(Nc1nn(Cc2ccccc2F)cc1Br)c1ccc(F)c(F)c1.
What is the InChIKey of N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3,4-difluorobenzenesulfonamide?
The InChIKey is TZULFYLKSGICHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrF3N3O2S/c17-12-9-23(8-10-3-1-2-4-13(10)18)21-16(12)22-26(24,25)11-5-6-14(19)15(20)7-11/h1-7,9H,8H2,(H,21,22).
What are the key properties of N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3,4-difluorobenzenesulfonamide?
N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3,4-difluorobenzenesulfonamide has a molecular weight of 446.25 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3,4-difluorobenzenesulfonamide is sourced from PubChem (CID 17374412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).