4-bromo-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]benzenesulfonamide

C16H10BrF4N3O2S — CID 22205577

IUPAC4-bromo-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]benzenesulfonamide
SMILESO=S(=O)(Nc1ccn(Cc2c(F)c(F)cc(F)c2F)n1)c1ccc(Br)cc1
InChIInChI=1S/C16H10BrF4N3O2S/c17-9-1-3-10(4-2-9)27(25,26)23-14-5-6-24(22-14)8-11-15(20)12(18)7-13(19)16(11)21/h1-7H,8H2,(H,22,23)
InChIKeyDTXYJIRDHWNCJB-UHFFFAOYSA-N
MW464.24 g/mol
LogP4.05
Rot. Bonds5

About 4-bromo-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]benzenesulfonamide

4-bromo-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]benzenesulfonamide (PubChem CID 22205577) has the molecular formula C16H10BrF4N3O2S and a molecular weight of 464.24 g/mol. Its IUPAC name is 4-bromo-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]benzenesulfonamide
PubChem CID22205577
Molecular FormulaC16H10BrF4N3O2S
Molecular Weight464.24 g/mol
Exact Mass462.96
IUPAC Name4-bromo-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]benzenesulfonamide
SMILESO=S(=O)(Nc1ccn(Cc2c(F)c(F)cc(F)c2F)n1)c1ccc(Br)cc1
InChIInChI=1S/C16H10BrF4N3O2S/c17-9-1-3-10(4-2-9)27(25,26)23-14-5-6-24(22-14)8-11-15(20)12(18)7-13(19)16(11)21/h1-7H,8H2,(H,22,23)
InChIKeyDTXYJIRDHWNCJB-UHFFFAOYSA-N
XLogP4.05
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.24
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]benzenesulfonamide?
The IUPAC name of 4-bromo-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]benzenesulfonamide (CID 22205577) is 4-bromo-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]benzenesulfonamide.
What is the SMILES notation for 4-bromo-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]benzenesulfonamide?
The canonical SMILES for 4-bromo-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]benzenesulfonamide is O=S(=O)(Nc1ccn(Cc2c(F)c(F)cc(F)c2F)n1)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]benzenesulfonamide?
The InChIKey is DTXYJIRDHWNCJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10BrF4N3O2S/c17-9-1-3-10(4-2-9)27(25,26)23-14-5-6-24(22-14)8-11-15(20)12(18)7-13(19)16(11)21/h1-7H,8H2,(H,22,23).
What are the key properties of 4-bromo-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]benzenesulfonamide?
4-bromo-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]benzenesulfonamide has a molecular weight of 464.24 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]benzenesulfonamide is sourced from PubChem (CID 22205577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).