2-chloro-N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-4-fluorobenzenesulfonamide

C17H14ClFN2O3S2 — CID 167896231

IUPAC2-chloro-N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-4-fluorobenzenesulfonamide
SMILESCCOc1ccc(-c2csc(NS(=O)(=O)c3ccc(F)cc3Cl)n2)cc1
InChIInChI=1S/C17H14ClFN2O3S2/c1-2-24-13-6-3-11(4-7-13)15-10-25-17(20-15)21-26(22,23)16-8-5-12(19)9-14(16)18/h3-10H,2H2,1H3,(H,20,21)
InChIKeyFKIJJXPKJZJNAH-UHFFFAOYSA-N
MW412.90 g/mol
LogP4.80
Rot. Bonds6

About 2-chloro-N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-4-fluorobenzenesulfonamide

2-chloro-N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-4-fluorobenzenesulfonamide (PubChem CID 167896231) has the molecular formula C17H14ClFN2O3S2 and a molecular weight of 412.90 g/mol. Its IUPAC name is 2-chloro-N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound Name2-chloro-N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-4-fluorobenzenesulfonamide
PubChem CID167896231
Molecular FormulaC17H14ClFN2O3S2
Molecular Weight412.90 g/mol
Exact Mass412.01
IUPAC Name2-chloro-N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-4-fluorobenzenesulfonamide
SMILESCCOc1ccc(-c2csc(NS(=O)(=O)c3ccc(F)cc3Cl)n2)cc1
InChIInChI=1S/C17H14ClFN2O3S2/c1-2-24-13-6-3-11(4-7-13)15-10-25-17(20-15)21-26(22,23)16-8-5-12(19)9-14(16)18/h3-10H,2H2,1H3,(H,20,21)
InChIKeyFKIJJXPKJZJNAH-UHFFFAOYSA-N
XLogP4.80
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.90
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfonamide_F(1)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-4-fluorobenzenesulfonamide?
The IUPAC name of 2-chloro-N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-4-fluorobenzenesulfonamide (CID 167896231) is 2-chloro-N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for 2-chloro-N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-4-fluorobenzenesulfonamide?
The canonical SMILES for 2-chloro-N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-4-fluorobenzenesulfonamide is CCOc1ccc(-c2csc(NS(=O)(=O)c3ccc(F)cc3Cl)n2)cc1.
What is the InChIKey of 2-chloro-N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-4-fluorobenzenesulfonamide?
The InChIKey is FKIJJXPKJZJNAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClFN2O3S2/c1-2-24-13-6-3-11(4-7-13)15-10-25-17(20-15)21-26(22,23)16-8-5-12(19)9-14(16)18/h3-10H,2H2,1H3,(H,20,21).
What are the key properties of 2-chloro-N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-4-fluorobenzenesulfonamide?
2-chloro-N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-4-fluorobenzenesulfonamide has a molecular weight of 412.90 g/mol, XLogP of 4.80, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 167896231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).