2,4,5-trichloro-N-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]benzenesulfonamide

C17H13Cl4N3O2S — CID 22201809

IUPAC2,4,5-trichloro-N-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]benzenesulfonamide
SMILESCc1cc(NS(=O)(=O)c2cc(Cl)c(Cl)cc2Cl)nn1Cc1ccc(Cl)cc1
InChIInChI=1S/C17H13Cl4N3O2S/c1-10-6-17(22-24(10)9-11-2-4-12(18)5-3-11)23-27(25,26)16-8-14(20)13(19)7-15(16)21/h2-8H,9H2,1H3,(H,22,23)
InChIKeyIKIIDXYEDFGHGO-UHFFFAOYSA-N
MW465.19 g/mol
LogP5.65
Rot. Bonds5

About 2,4,5-trichloro-N-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]benzenesulfonamide

2,4,5-trichloro-N-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]benzenesulfonamide (PubChem CID 22201809) has the molecular formula C17H13Cl4N3O2S and a molecular weight of 465.19 g/mol. Its IUPAC name is 2,4,5-trichloro-N-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name2,4,5-trichloro-N-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]benzenesulfonamide
PubChem CID22201809
Molecular FormulaC17H13Cl4N3O2S
Molecular Weight465.19 g/mol
Exact Mass462.95
IUPAC Name2,4,5-trichloro-N-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]benzenesulfonamide
SMILESCc1cc(NS(=O)(=O)c2cc(Cl)c(Cl)cc2Cl)nn1Cc1ccc(Cl)cc1
InChIInChI=1S/C17H13Cl4N3O2S/c1-10-6-17(22-24(10)9-11-2-4-12(18)5-3-11)23-27(25,26)16-8-14(20)13(19)7-15(16)21/h2-8H,9H2,1H3,(H,22,23)
InChIKeyIKIIDXYEDFGHGO-UHFFFAOYSA-N
XLogP5.65
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.19
LogP ≤ 55.65
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

N-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-4-propan-2-ylbenzenesulfonamide
CID 22201773
N-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]quinoline-8-sulfonamide
CID 22201794
N-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-1,3,5-trimethylpyrazole-4-sulfonamide
CID 22201802
N-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-nitrobenzenesulfonamide
CID 22201790
2,4,5-trichloro-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzenesulfonamide
CID 22202034
N-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-2-oxopropanamide
CID 19284125
2-(4-chlorophenoxy)-N-[1-[(3,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]acetamide
CID 19392908
4-chloro-N-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-2,5-dimethylbenzenesulfonamide
CID 22205140
2,4,5-trichloro-N-[4-[(4-chlorophenyl)sulfamoyl]phenyl]benzenesulfonamide
CID 22202651
4-bromo-N-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-1-ethylpyrazole-3-carboxamide
CID 19283969
2,5-dichloro-N-(2-ethyl-5-methylpyrazol-3-yl)benzenesulfonamide
CID 39854116
5-chloro-N-[1-[(3,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-2-methoxybenzamide
CID 19393131

Frequently Asked Questions

What is the IUPAC name of 2,4,5-trichloro-N-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]benzenesulfonamide?
The IUPAC name of 2,4,5-trichloro-N-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]benzenesulfonamide (CID 22201809) is 2,4,5-trichloro-N-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]benzenesulfonamide.
What is the SMILES notation for 2,4,5-trichloro-N-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]benzenesulfonamide?
The canonical SMILES for 2,4,5-trichloro-N-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]benzenesulfonamide is Cc1cc(NS(=O)(=O)c2cc(Cl)c(Cl)cc2Cl)nn1Cc1ccc(Cl)cc1.
What is the InChIKey of 2,4,5-trichloro-N-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]benzenesulfonamide?
The InChIKey is IKIIDXYEDFGHGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl4N3O2S/c1-10-6-17(22-24(10)9-11-2-4-12(18)5-3-11)23-27(25,26)16-8-14(20)13(19)7-15(16)21/h2-8H,9H2,1H3,(H,22,23).
What are the key properties of 2,4,5-trichloro-N-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]benzenesulfonamide?
2,4,5-trichloro-N-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]benzenesulfonamide has a molecular weight of 465.19 g/mol, XLogP of 5.65, 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-chlorophenyl)methyl]-5-methylpyrazol-3-yl]benzenesulfonamide is sourced from PubChem (CID 22201809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).