N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-4-fluorobenzenesulfonamide

C16H11BrCl2FN3O2S — CID 22206418

IUPACN-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-4-fluorobenzenesulfonamide
SMILESO=S(=O)(Nc1nn(Cc2ccc(Cl)c(Cl)c2)cc1Br)c1ccc(F)cc1
InChIInChI=1S/C16H11BrCl2FN3O2S/c17-13-9-23(8-10-1-6-14(18)15(19)7-10)21-16(13)22-26(24,25)12-4-2-11(20)3-5-12/h1-7,9H,8H2,(H,21,22)
InChIKeyZDQLEQBQDGKXJR-UHFFFAOYSA-N
MW479.16 g/mol
LogP4.94
Rot. Bonds5

About N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-4-fluorobenzenesulfonamide

N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-4-fluorobenzenesulfonamide (PubChem CID 22206418) has the molecular formula C16H11BrCl2FN3O2S and a molecular weight of 479.16 g/mol. Its IUPAC name is N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-4-fluorobenzenesulfonamide
PubChem CID22206418
Molecular FormulaC16H11BrCl2FN3O2S
Molecular Weight479.16 g/mol
Exact Mass476.91
IUPAC NameN-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-4-fluorobenzenesulfonamide
SMILESO=S(=O)(Nc1nn(Cc2ccc(Cl)c(Cl)c2)cc1Br)c1ccc(F)cc1
InChIInChI=1S/C16H11BrCl2FN3O2S/c17-13-9-23(8-10-1-6-14(18)15(19)7-10)21-16(13)22-26(24,25)12-4-2-11(20)3-5-12/h1-7,9H,8H2,(H,21,22)
InChIKeyZDQLEQBQDGKXJR-UHFFFAOYSA-N
XLogP4.94
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.16
LogP ≤ 54.94
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-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-4-fluorobenzenesulfonamide?
The IUPAC name of N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-4-fluorobenzenesulfonamide (CID 22206418) is N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-4-fluorobenzenesulfonamide?
The canonical SMILES for N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-4-fluorobenzenesulfonamide is O=S(=O)(Nc1nn(Cc2ccc(Cl)c(Cl)c2)cc1Br)c1ccc(F)cc1.
What is the InChIKey of N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-4-fluorobenzenesulfonamide?
The InChIKey is ZDQLEQBQDGKXJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrCl2FN3O2S/c17-13-9-23(8-10-1-6-14(18)15(19)7-10)21-16(13)22-26(24,25)12-4-2-11(20)3-5-12/h1-7,9H,8H2,(H,21,22).
What are the key properties of N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-4-fluorobenzenesulfonamide?
N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-4-fluorobenzenesulfonamide has a molecular weight of 479.16 g/mol, XLogP of 4.94, 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-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 22206418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).