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

C17H15BrFN3O2S — CID 4866554

IUPACN-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2nn(Cc3ccccc3F)cc2Br)cc1
InChIInChI=1S/C17H15BrFN3O2S/c1-12-6-8-14(9-7-12)25(23,24)21-17-15(18)11-22(20-17)10-13-4-2-3-5-16(13)19/h2-9,11H,10H2,1H3,(H,20,21)
InChIKeyPASMWEQESCUKQS-UHFFFAOYSA-N
MW424.30 g/mol
LogP3.94
Rot. Bonds5

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

N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-4-methylbenzenesulfonamide (PubChem CID 4866554) has the molecular formula C17H15BrFN3O2S and a molecular weight of 424.30 g/mol. Its IUPAC name is N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-4-methylbenzenesulfonamide
PubChem CID4866554
Molecular FormulaC17H15BrFN3O2S
Molecular Weight424.30 g/mol
Exact Mass423.01
IUPAC NameN-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2nn(Cc3ccccc3F)cc2Br)cc1
InChIInChI=1S/C17H15BrFN3O2S/c1-12-6-8-14(9-7-12)25(23,24)21-17-15(18)11-22(20-17)10-13-4-2-3-5-16(13)19/h2-9,11H,10H2,1H3,(H,20,21)
InChIKeyPASMWEQESCUKQS-UHFFFAOYSA-N
XLogP3.94
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.30
LogP ≤ 53.94
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-[(2-fluorophenyl)methyl]pyrazol-3-yl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-4-methylbenzenesulfonamide (CID 4866554) is N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2nn(Cc3ccccc3F)cc2Br)cc1.
What is the InChIKey of N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-4-methylbenzenesulfonamide?
The InChIKey is PASMWEQESCUKQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrFN3O2S/c1-12-6-8-14(9-7-12)25(23,24)21-17-15(18)11-22(20-17)10-13-4-2-3-5-16(13)19/h2-9,11H,10H2,1H3,(H,20,21).
What are the key properties of N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-4-methylbenzenesulfonamide?
N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-4-methylbenzenesulfonamide has a molecular weight of 424.30 g/mol, XLogP of 3.94, 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-[(2-fluorophenyl)methyl]pyrazol-3-yl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 4866554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).