2-[(2,4,5-trichlorophenoxy)methyl]pentane-1-sulfonamide

C12H16Cl3NO3S — CID 65013064

IUPAC2-[(2,4,5-trichlorophenoxy)methyl]pentane-1-sulfonamide
SMILESCCCC(COc1cc(Cl)c(Cl)cc1Cl)CS(N)(=O)=O
InChIInChI=1S/C12H16Cl3NO3S/c1-2-3-8(7-20(16,17)18)6-19-12-5-10(14)9(13)4-11(12)15/h4-5,8H,2-3,6-7H2,1H3,(H2,16,17,18)
InChIKeySUGOKQHOLLILMP-UHFFFAOYSA-N
MW360.69 g/mol
LogP3.73
Rot. Bonds7

About 2-[(2,4,5-trichlorophenoxy)methyl]pentane-1-sulfonamide

2-[(2,4,5-trichlorophenoxy)methyl]pentane-1-sulfonamide (PubChem CID 65013064) has the molecular formula C12H16Cl3NO3S and a molecular weight of 360.69 g/mol. Its IUPAC name is 2-[(2,4,5-trichlorophenoxy)methyl]pentane-1-sulfonamide.

Molecular Properties

Compound Name2-[(2,4,5-trichlorophenoxy)methyl]pentane-1-sulfonamide
PubChem CID65013064
Molecular FormulaC12H16Cl3NO3S
Molecular Weight360.69 g/mol
Exact Mass358.99
IUPAC Name2-[(2,4,5-trichlorophenoxy)methyl]pentane-1-sulfonamide
SMILESCCCC(COc1cc(Cl)c(Cl)cc1Cl)CS(N)(=O)=O
InChIInChI=1S/C12H16Cl3NO3S/c1-2-3-8(7-20(16,17)18)6-19-12-5-10(14)9(13)4-11(12)15/h4-5,8H,2-3,6-7H2,1H3,(H2,16,17,18)
InChIKeySUGOKQHOLLILMP-UHFFFAOYSA-N
XLogP3.73
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.69
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-bromo-4-methylphenoxy)methyl]pentane-1-sulfonamide
CID 65012663
2-[(2-methoxy-4-methylphenoxy)methyl]pentane-1-sulfonamide
CID 65012969
2-[(4-chlorophenoxy)methyl]pentane-1-sulfonamide
CID 65012504
2-[(2-methylphenoxy)methyl]pentane-1-sulfonamide
CID 65012608
2-[(4-bromo-2-chlorophenoxy)methyl]pentane-1-sulfonyl chloride
CID 65013258
2-[(2-chloro-4-methylphenoxy)methyl]pentane-1-sulfonyl chloride
CID 65013058
2-[(4-bromophenoxy)methyl]pentane-1-sulfonamide
CID 65013265
2-[(2-bromo-4-chlorophenoxy)methyl]pentane-1-sulfonyl chloride
CID 65013154
2-[(4-methyl-2-nitrophenoxy)methyl]pentane-1-sulfonamide
CID 65013123
2-(quinolin-8-yloxymethyl)pentane-1-sulfonamide
CID 65012972
2-[(3-chloro-2-fluorophenoxy)methyl]pentane-1-sulfonyl chloride
CID 116690829
2-[(5-bromo-2-chlorophenoxy)methyl]-3-methylbutane-1-sulfonamide
CID 65012378

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4,5-trichlorophenoxy)methyl]pentane-1-sulfonamide?
The IUPAC name of 2-[(2,4,5-trichlorophenoxy)methyl]pentane-1-sulfonamide (CID 65013064) is 2-[(2,4,5-trichlorophenoxy)methyl]pentane-1-sulfonamide.
What is the SMILES notation for 2-[(2,4,5-trichlorophenoxy)methyl]pentane-1-sulfonamide?
The canonical SMILES for 2-[(2,4,5-trichlorophenoxy)methyl]pentane-1-sulfonamide is CCCC(COc1cc(Cl)c(Cl)cc1Cl)CS(N)(=O)=O.
What is the InChIKey of 2-[(2,4,5-trichlorophenoxy)methyl]pentane-1-sulfonamide?
The InChIKey is SUGOKQHOLLILMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16Cl3NO3S/c1-2-3-8(7-20(16,17)18)6-19-12-5-10(14)9(13)4-11(12)15/h4-5,8H,2-3,6-7H2,1H3,(H2,16,17,18).
What are the key properties of 2-[(2,4,5-trichlorophenoxy)methyl]pentane-1-sulfonamide?
2-[(2,4,5-trichlorophenoxy)methyl]pentane-1-sulfonamide has a molecular weight of 360.69 g/mol, XLogP of 3.73, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4,5-trichlorophenoxy)methyl]pentane-1-sulfonamide is sourced from PubChem (CID 65013064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).