2,4,5-trichloro-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]benzenesulfonamide

C16H11Cl3FN3O2S — CID 22202081

IUPAC2,4,5-trichloro-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]benzenesulfonamide
SMILESO=S(=O)(Nc1cnn(Cc2ccc(F)cc2)c1)c1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C16H11Cl3FN3O2S/c17-13-5-15(19)16(6-14(13)18)26(24,25)22-12-7-21-23(9-12)8-10-1-3-11(20)4-2-10/h1-7,9,22H,8H2
InChIKeyHCMNHWSSIFFSRB-UHFFFAOYSA-N
MW434.71 g/mol
LogP4.83
Rot. Bonds5

About 2,4,5-trichloro-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]benzenesulfonamide

2,4,5-trichloro-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]benzenesulfonamide (PubChem CID 22202081) has the molecular formula C16H11Cl3FN3O2S and a molecular weight of 434.71 g/mol. Its IUPAC name is 2,4,5-trichloro-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]benzenesulfonamide.

Molecular Properties

Compound Name2,4,5-trichloro-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]benzenesulfonamide
PubChem CID22202081
Molecular FormulaC16H11Cl3FN3O2S
Molecular Weight434.71 g/mol
Exact Mass432.96
IUPAC Name2,4,5-trichloro-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]benzenesulfonamide
SMILESO=S(=O)(Nc1cnn(Cc2ccc(F)cc2)c1)c1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C16H11Cl3FN3O2S/c17-13-5-15(19)16(6-14(13)18)26(24,25)22-12-7-21-23(9-12)8-10-1-3-11(20)4-2-10/h1-7,9,22H,8H2
InChIKeyHCMNHWSSIFFSRB-UHFFFAOYSA-N
XLogP4.83
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.71
LogP ≤ 54.83
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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Related Compounds

3,4-dichloro-N-[5-fluoro-2-(triazol-1-ylmethyl)phenyl]benzenesulfonamide
CID 71461440
4-fluoro-N-[1-(4-fluorobenzyl)-1H-pyrazol-4-yl]benzenesulfonamide
CID 4572738
N-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-4-fluorobenzenesulfonamide
CID 4182842
[(4-Chlorophenyl)sulfonyl]{1-[(4-fluorophenyl)methyl]pyrazol-4-yl}amine
CID 17376586
3,4-dichloro-N-[5-fluoro-2-[(4-propyltriazol-1-yl)methyl]phenyl]benzenesulfonamide
CID 71214920
2,5-dichloro-N-[3-[2-(1,5-dimethylpyrazol-4-yl)ethynyl]-2,4-difluorophenyl]benzenesulfonamide
CID 138676014
2,3-Dichloro-N-[2-(1H-pyrazol-1-yl)phenyl]benzenesulfonamide
CID 139191523
2,5-dichloro-N-[1-(2-chloro-4-fluorobenzyl)-1H-pyrazol-4-yl]benzenesulfonamide
CID 4769662
N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-4-fluorobenzenesulfonamide
CID 4770491
4-chloro-N-[1-(2-chloro-4-fluorobenzyl)-1H-pyrazol-4-yl]benzenesulfonamide
CID 4770751
4-chloro-N-[1-(2-fluorobenzyl)-1H-pyrazol-4-yl]benzenesulfonamide
CID 4772796
N-[1-(2-chlorobenzyl)-1H-pyrazol-4-yl]-4-fluorobenzenesulfonamide
CID 4772840

Frequently Asked Questions

What is the IUPAC name of 2,4,5-trichloro-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]benzenesulfonamide?
The IUPAC name of 2,4,5-trichloro-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]benzenesulfonamide (CID 22202081) is 2,4,5-trichloro-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]benzenesulfonamide.
What is the SMILES notation for 2,4,5-trichloro-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]benzenesulfonamide?
The canonical SMILES for 2,4,5-trichloro-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]benzenesulfonamide is O=S(=O)(Nc1cnn(Cc2ccc(F)cc2)c1)c1cc(Cl)c(Cl)cc1Cl.
What is the InChIKey of 2,4,5-trichloro-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]benzenesulfonamide?
The InChIKey is HCMNHWSSIFFSRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Cl3FN3O2S/c17-13-5-15(19)16(6-14(13)18)26(24,25)22-12-7-21-23(9-12)8-10-1-3-11(20)4-2-10/h1-7,9,22H,8H2.
What are the key properties of 2,4,5-trichloro-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]benzenesulfonamide?
2,4,5-trichloro-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]benzenesulfonamide has a molecular weight of 434.71 g/mol, XLogP of 4.83, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,5-trichloro-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]benzenesulfonamide is sourced from PubChem (CID 22202081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).