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

C13H14Cl3N3O2S — CID 22209591

IUPAC2,4,5-trichloro-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]benzenesulfonamide
SMILESCCn1cc(CNS(=O)(=O)c2cc(Cl)c(Cl)cc2Cl)c(C)n1
InChIInChI=1S/C13H14Cl3N3O2S/c1-3-19-7-9(8(2)18-19)6-17-22(20,21)13-5-11(15)10(14)4-12(13)16/h4-5,7,17H,3,6H2,1-2H3
InChIKeyDQYBZCQUPBUEDO-UHFFFAOYSA-N
MW382.70 g/mol
LogP3.65
Rot. Bonds5

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

2,4,5-trichloro-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]benzenesulfonamide (PubChem CID 22209591) has the molecular formula C13H14Cl3N3O2S and a molecular weight of 382.70 g/mol. Its IUPAC name is 2,4,5-trichloro-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name2,4,5-trichloro-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]benzenesulfonamide
PubChem CID22209591
Molecular FormulaC13H14Cl3N3O2S
Molecular Weight382.70 g/mol
Exact Mass380.99
IUPAC Name2,4,5-trichloro-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]benzenesulfonamide
SMILESCCn1cc(CNS(=O)(=O)c2cc(Cl)c(Cl)cc2Cl)c(C)n1
InChIInChI=1S/C13H14Cl3N3O2S/c1-3-19-7-9(8(2)18-19)6-17-22(20,21)13-5-11(15)10(14)4-12(13)16/h4-5,7,17H,3,6H2,1-2H3
InChIKeyDQYBZCQUPBUEDO-UHFFFAOYSA-N
XLogP3.65
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.70
LogP ≤ 53.65
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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Frequently Asked Questions

What is the IUPAC name of 2,4,5-trichloro-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]benzenesulfonamide?
The IUPAC name of 2,4,5-trichloro-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]benzenesulfonamide (CID 22209591) is 2,4,5-trichloro-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 2,4,5-trichloro-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]benzenesulfonamide?
The canonical SMILES for 2,4,5-trichloro-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]benzenesulfonamide is CCn1cc(CNS(=O)(=O)c2cc(Cl)c(Cl)cc2Cl)c(C)n1.
What is the InChIKey of 2,4,5-trichloro-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]benzenesulfonamide?
The InChIKey is DQYBZCQUPBUEDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl3N3O2S/c1-3-19-7-9(8(2)18-19)6-17-22(20,21)13-5-11(15)10(14)4-12(13)16/h4-5,7,17H,3,6H2,1-2H3.
What are the key properties of 2,4,5-trichloro-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]benzenesulfonamide?
2,4,5-trichloro-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]benzenesulfonamide has a molecular weight of 382.70 g/mol, XLogP of 3.65, 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-ethyl-3-methylpyrazol-4-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 22209591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).