N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-2,5-difluorobenzenesulfonamide

C16H12BrF2N3O2S — CID 22205313

IUPACN-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-2,5-difluorobenzenesulfonamide
SMILESO=S(=O)(Nc1cnn(Cc2ccc(Br)cc2)c1)c1cc(F)ccc1F
InChIInChI=1S/C16H12BrF2N3O2S/c17-12-3-1-11(2-4-12)9-22-10-14(8-20-22)21-25(23,24)16-7-13(18)5-6-15(16)19/h1-8,10,21H,9H2
InChIKeyMVXFIQJKQGEJBF-UHFFFAOYSA-N
MW428.26 g/mol
LogP3.77
Rot. Bonds5

About N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-2,5-difluorobenzenesulfonamide

N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-2,5-difluorobenzenesulfonamide (PubChem CID 22205313) has the molecular formula C16H12BrF2N3O2S and a molecular weight of 428.26 g/mol. Its IUPAC name is N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-2,5-difluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-2,5-difluorobenzenesulfonamide
PubChem CID22205313
Molecular FormulaC16H12BrF2N3O2S
Molecular Weight428.26 g/mol
Exact Mass426.98
IUPAC NameN-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-2,5-difluorobenzenesulfonamide
SMILESO=S(=O)(Nc1cnn(Cc2ccc(Br)cc2)c1)c1cc(F)ccc1F
InChIInChI=1S/C16H12BrF2N3O2S/c17-12-3-1-11(2-4-12)9-22-10-14(8-20-22)21-25(23,24)16-7-13(18)5-6-15(16)19/h1-8,10,21H,9H2
InChIKeyMVXFIQJKQGEJBF-UHFFFAOYSA-N
XLogP3.77
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.26
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-2,5-difluorobenzenesulfonamide?
The IUPAC name of N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-2,5-difluorobenzenesulfonamide (CID 22205313) is N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-2,5-difluorobenzenesulfonamide.
What is the SMILES notation for N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-2,5-difluorobenzenesulfonamide?
The canonical SMILES for N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-2,5-difluorobenzenesulfonamide is O=S(=O)(Nc1cnn(Cc2ccc(Br)cc2)c1)c1cc(F)ccc1F.
What is the InChIKey of N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-2,5-difluorobenzenesulfonamide?
The InChIKey is MVXFIQJKQGEJBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrF2N3O2S/c17-12-3-1-11(2-4-12)9-22-10-14(8-20-22)21-25(23,24)16-7-13(18)5-6-15(16)19/h1-8,10,21H,9H2.
What are the key properties of N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-2,5-difluorobenzenesulfonamide?
N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-2,5-difluorobenzenesulfonamide has a molecular weight of 428.26 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-2,5-difluorobenzenesulfonamide is sourced from PubChem (CID 22205313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).