2,4,5-trichloro-N-(oxolan-2-ylmethyl)benzenesulfonamide

C11H12Cl3NO3S — CID 2897340

IUPAC2,4,5-trichloro-N-(oxolan-2-ylmethyl)benzenesulfonamide
SMILESO=S(=O)(NCC1CCCO1)c1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C11H12Cl3NO3S/c12-8-4-10(14)11(5-9(8)13)19(16,17)15-6-7-2-1-3-18-7/h4-5,7,15H,1-3,6H2
InChIKeyXIQFFYPANZOUOP-UHFFFAOYSA-N
MW344.65 g/mol
LogP3.10
Rot. Bonds4

About 2,4,5-trichloro-N-(oxolan-2-ylmethyl)benzenesulfonamide

2,4,5-trichloro-N-(oxolan-2-ylmethyl)benzenesulfonamide (PubChem CID 2897340) has the molecular formula C11H12Cl3NO3S and a molecular weight of 344.65 g/mol. Its IUPAC name is 2,4,5-trichloro-N-(oxolan-2-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name2,4,5-trichloro-N-(oxolan-2-ylmethyl)benzenesulfonamide
PubChem CID2897340
Molecular FormulaC11H12Cl3NO3S
Molecular Weight344.65 g/mol
Exact Mass342.96
IUPAC Name2,4,5-trichloro-N-(oxolan-2-ylmethyl)benzenesulfonamide
SMILESO=S(=O)(NCC1CCCO1)c1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C11H12Cl3NO3S/c12-8-4-10(14)11(5-9(8)13)19(16,17)15-6-7-2-1-3-18-7/h4-5,7,15H,1-3,6H2
InChIKeyXIQFFYPANZOUOP-UHFFFAOYSA-N
XLogP3.10
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.65
LogP ≤ 53.10
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

2,5-dichloro-4-ethoxy-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide
CID 40793346
5-amino-2-chloro-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 43100522
4-bromo-2-chloro-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 42999359
4-chloro-3-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzoate
CID 2095487
5-chloro-2-fluoro-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 110759337
4-bromo-2-chloro-N-(oxan-2-ylmethyl)benzenesulfonamide
CID 47406363
4-chloro-2,5-dimethoxy-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 2968373
methyl 3-chloro-4-[[(2R)-oxolan-2-yl]methylsulfamoyl]benzoate
CID 94812444
methyl 3-chloro-4-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzoate
CID 94812443
2-butoxy-5-chloro-4-methyl-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide
CID 40793368
2,3,4,5-tetramethyl-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide
CID 51681797
4-chloro-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide
CID 767831

Frequently Asked Questions

What is the IUPAC name of 2,4,5-trichloro-N-(oxolan-2-ylmethyl)benzenesulfonamide?
The IUPAC name of 2,4,5-trichloro-N-(oxolan-2-ylmethyl)benzenesulfonamide (CID 2897340) is 2,4,5-trichloro-N-(oxolan-2-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 2,4,5-trichloro-N-(oxolan-2-ylmethyl)benzenesulfonamide?
The canonical SMILES for 2,4,5-trichloro-N-(oxolan-2-ylmethyl)benzenesulfonamide is O=S(=O)(NCC1CCCO1)c1cc(Cl)c(Cl)cc1Cl.
What is the InChIKey of 2,4,5-trichloro-N-(oxolan-2-ylmethyl)benzenesulfonamide?
The InChIKey is XIQFFYPANZOUOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Cl3NO3S/c12-8-4-10(14)11(5-9(8)13)19(16,17)15-6-7-2-1-3-18-7/h4-5,7,15H,1-3,6H2.
What are the key properties of 2,4,5-trichloro-N-(oxolan-2-ylmethyl)benzenesulfonamide?
2,4,5-trichloro-N-(oxolan-2-ylmethyl)benzenesulfonamide has a molecular weight of 344.65 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,5-trichloro-N-(oxolan-2-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 2897340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).