N-[5-chloro-6-[(4-chloro-3-fluorophenoxy)methyl]-1,2-benzoxazol-3-yl]methanesulfonamide

C15H11Cl2FN2O4S — CID 86268155

IUPACN-[5-chloro-6-[(4-chloro-3-fluorophenoxy)methyl]-1,2-benzoxazol-3-yl]methanesulfonamide
SMILESCS(=O)(=O)Nc1noc2cc(COc3ccc(Cl)c(F)c3)c(Cl)cc12
InChIInChI=1S/C15H11Cl2FN2O4S/c1-25(21,22)20-15-10-6-12(17)8(4-14(10)24-19-15)7-23-9-2-3-11(16)13(18)5-9/h2-6H,7H2,1H3,(H,19,20)
InChIKeyGKURDCSCEQKMBI-UHFFFAOYSA-N
MW405.23 g/mol
LogP4.22
Rot. Bonds5

About N-[5-chloro-6-[(4-chloro-3-fluorophenoxy)methyl]-1,2-benzoxazol-3-yl]methanesulfonamide

N-[5-chloro-6-[(4-chloro-3-fluorophenoxy)methyl]-1,2-benzoxazol-3-yl]methanesulfonamide (PubChem CID 86268155) has the molecular formula C15H11Cl2FN2O4S and a molecular weight of 405.23 g/mol. Its IUPAC name is N-[5-chloro-6-[(4-chloro-3-fluorophenoxy)methyl]-1,2-benzoxazol-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[5-chloro-6-[(4-chloro-3-fluorophenoxy)methyl]-1,2-benzoxazol-3-yl]methanesulfonamide
PubChem CID86268155
Molecular FormulaC15H11Cl2FN2O4S
Molecular Weight405.23 g/mol
Exact Mass403.98
IUPAC NameN-[5-chloro-6-[(4-chloro-3-fluorophenoxy)methyl]-1,2-benzoxazol-3-yl]methanesulfonamide
SMILESCS(=O)(=O)Nc1noc2cc(COc3ccc(Cl)c(F)c3)c(Cl)cc12
InChIInChI=1S/C15H11Cl2FN2O4S/c1-25(21,22)20-15-10-6-12(17)8(4-14(10)24-19-15)7-23-9-2-3-11(16)13(18)5-9/h2-6H,7H2,1H3,(H,19,20)
InChIKeyGKURDCSCEQKMBI-UHFFFAOYSA-N
XLogP4.22
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.23
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-6-[(4-chloro-3-fluorophenoxy)methyl]-1,2-benzoxazol-3-yl]methanesulfonamide?
The IUPAC name of N-[5-chloro-6-[(4-chloro-3-fluorophenoxy)methyl]-1,2-benzoxazol-3-yl]methanesulfonamide (CID 86268155) is N-[5-chloro-6-[(4-chloro-3-fluorophenoxy)methyl]-1,2-benzoxazol-3-yl]methanesulfonamide.
What is the SMILES notation for N-[5-chloro-6-[(4-chloro-3-fluorophenoxy)methyl]-1,2-benzoxazol-3-yl]methanesulfonamide?
The canonical SMILES for N-[5-chloro-6-[(4-chloro-3-fluorophenoxy)methyl]-1,2-benzoxazol-3-yl]methanesulfonamide is CS(=O)(=O)Nc1noc2cc(COc3ccc(Cl)c(F)c3)c(Cl)cc12.
What is the InChIKey of N-[5-chloro-6-[(4-chloro-3-fluorophenoxy)methyl]-1,2-benzoxazol-3-yl]methanesulfonamide?
The InChIKey is GKURDCSCEQKMBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Cl2FN2O4S/c1-25(21,22)20-15-10-6-12(17)8(4-14(10)24-19-15)7-23-9-2-3-11(16)13(18)5-9/h2-6H,7H2,1H3,(H,19,20).
What are the key properties of N-[5-chloro-6-[(4-chloro-3-fluorophenoxy)methyl]-1,2-benzoxazol-3-yl]methanesulfonamide?
N-[5-chloro-6-[(4-chloro-3-fluorophenoxy)methyl]-1,2-benzoxazol-3-yl]methanesulfonamide has a molecular weight of 405.23 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-6-[(4-chloro-3-fluorophenoxy)methyl]-1,2-benzoxazol-3-yl]methanesulfonamide is sourced from PubChem (CID 86268155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).