3-chloro-N-[4-[2-(2-fluoroethoxy)ethyl]-1,3-thiazol-2-yl]-2-methylbenzenesulfonamide

C14H16ClFN2O3S2 — CID 87499545

IUPAC3-chloro-N-[4-[2-(2-fluoroethoxy)ethyl]-1,3-thiazol-2-yl]-2-methylbenzenesulfonamide
SMILESCc1c(Cl)cccc1S(=O)(=O)Nc1nc(CCOCCF)cs1
InChIInChI=1S/C14H16ClFN2O3S2/c1-10-12(15)3-2-4-13(10)23(19,20)18-14-17-11(9-22-14)5-7-21-8-6-16/h2-4,9H,5-8H2,1H3,(H,17,18)
InChIKeyMQNNPMUEUFLKRU-UHFFFAOYSA-N
MW378.88 g/mol
LogP3.43
Rot. Bonds8

About 3-chloro-N-[4-[2-(2-fluoroethoxy)ethyl]-1,3-thiazol-2-yl]-2-methylbenzenesulfonamide

3-chloro-N-[4-[2-(2-fluoroethoxy)ethyl]-1,3-thiazol-2-yl]-2-methylbenzenesulfonamide (PubChem CID 87499545) has the molecular formula C14H16ClFN2O3S2 and a molecular weight of 378.88 g/mol. Its IUPAC name is 3-chloro-N-[4-[2-(2-fluoroethoxy)ethyl]-1,3-thiazol-2-yl]-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-chloro-N-[4-[2-(2-fluoroethoxy)ethyl]-1,3-thiazol-2-yl]-2-methylbenzenesulfonamide
PubChem CID87499545
Molecular FormulaC14H16ClFN2O3S2
Molecular Weight378.88 g/mol
Exact Mass378.03
IUPAC Name3-chloro-N-[4-[2-(2-fluoroethoxy)ethyl]-1,3-thiazol-2-yl]-2-methylbenzenesulfonamide
SMILESCc1c(Cl)cccc1S(=O)(=O)Nc1nc(CCOCCF)cs1
InChIInChI=1S/C14H16ClFN2O3S2/c1-10-12(15)3-2-4-13(10)23(19,20)18-14-17-11(9-22-14)5-7-21-8-6-16/h2-4,9H,5-8H2,1H3,(H,17,18)
InChIKeyMQNNPMUEUFLKRU-UHFFFAOYSA-N
XLogP3.43
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.88
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[4-[2-(2-fluoroethoxy)ethyl]-1,3-thiazol-2-yl]-2-methylbenzenesulfonamide?
The IUPAC name of 3-chloro-N-[4-[2-(2-fluoroethoxy)ethyl]-1,3-thiazol-2-yl]-2-methylbenzenesulfonamide (CID 87499545) is 3-chloro-N-[4-[2-(2-fluoroethoxy)ethyl]-1,3-thiazol-2-yl]-2-methylbenzenesulfonamide.
What is the SMILES notation for 3-chloro-N-[4-[2-(2-fluoroethoxy)ethyl]-1,3-thiazol-2-yl]-2-methylbenzenesulfonamide?
The canonical SMILES for 3-chloro-N-[4-[2-(2-fluoroethoxy)ethyl]-1,3-thiazol-2-yl]-2-methylbenzenesulfonamide is Cc1c(Cl)cccc1S(=O)(=O)Nc1nc(CCOCCF)cs1.
What is the InChIKey of 3-chloro-N-[4-[2-(2-fluoroethoxy)ethyl]-1,3-thiazol-2-yl]-2-methylbenzenesulfonamide?
The InChIKey is MQNNPMUEUFLKRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClFN2O3S2/c1-10-12(15)3-2-4-13(10)23(19,20)18-14-17-11(9-22-14)5-7-21-8-6-16/h2-4,9H,5-8H2,1H3,(H,17,18).
What are the key properties of 3-chloro-N-[4-[2-(2-fluoroethoxy)ethyl]-1,3-thiazol-2-yl]-2-methylbenzenesulfonamide?
3-chloro-N-[4-[2-(2-fluoroethoxy)ethyl]-1,3-thiazol-2-yl]-2-methylbenzenesulfonamide has a molecular weight of 378.88 g/mol, XLogP of 3.43, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[4-[2-(2-fluoroethoxy)ethyl]-1,3-thiazol-2-yl]-2-methylbenzenesulfonamide is sourced from PubChem (CID 87499545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).