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

C22H27Cl2FN2O5S — CID 144708666

IUPACN-[5-chloro-6-[(4-chloro-3-fluorophenoxy)methyl]-1,2-benzoxazol-3-yl]methanesulfonamide;2-methoxy-2-methylpentane
SMILESCCCC(C)(C)OC.CS(=O)(=O)Nc1noc2cc(COc3ccc(Cl)c(F)c3)c(Cl)cc12
InChIInChI=1S/C15H11Cl2FN2O4S.C7H16O/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;1-5-6-7(2,3)8-4/h2-6H,7H2,1H3,(H,19,20);5-6H2,1-4H3
InChIKeyQLJSDYRGJMTYOG-UHFFFAOYSA-N
MW521.44 g/mol
LogP6.44
Rot. Bonds8

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

N-[5-chloro-6-[(4-chloro-3-fluorophenoxy)methyl]-1,2-benzoxazol-3-yl]methanesulfonamide;2-methoxy-2-methylpentane (PubChem CID 144708666) has the molecular formula C22H27Cl2FN2O5S and a molecular weight of 521.44 g/mol. Its IUPAC name is N-[5-chloro-6-[(4-chloro-3-fluorophenoxy)methyl]-1,2-benzoxazol-3-yl]methanesulfonamide;2-methoxy-2-methylpentane.

Molecular Properties

Compound NameN-[5-chloro-6-[(4-chloro-3-fluorophenoxy)methyl]-1,2-benzoxazol-3-yl]methanesulfonamide;2-methoxy-2-methylpentane
PubChem CID144708666
Molecular FormulaC22H27Cl2FN2O5S
Molecular Weight521.44 g/mol
Exact Mass520.10
IUPAC NameN-[5-chloro-6-[(4-chloro-3-fluorophenoxy)methyl]-1,2-benzoxazol-3-yl]methanesulfonamide;2-methoxy-2-methylpentane
SMILESCCCC(C)(C)OC.CS(=O)(=O)Nc1noc2cc(COc3ccc(Cl)c(F)c3)c(Cl)cc12
InChIInChI=1S/C15H11Cl2FN2O4S.C7H16O/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;1-5-6-7(2,3)8-4/h2-6H,7H2,1H3,(H,19,20);5-6H2,1-4H3
InChIKeyQLJSDYRGJMTYOG-UHFFFAOYSA-N
XLogP6.44
TPSA90.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.44
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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;2-methoxy-2-methylpentane?
The IUPAC name of N-[5-chloro-6-[(4-chloro-3-fluorophenoxy)methyl]-1,2-benzoxazol-3-yl]methanesulfonamide;2-methoxy-2-methylpentane (CID 144708666) is N-[5-chloro-6-[(4-chloro-3-fluorophenoxy)methyl]-1,2-benzoxazol-3-yl]methanesulfonamide;2-methoxy-2-methylpentane.
What is the SMILES notation for N-[5-chloro-6-[(4-chloro-3-fluorophenoxy)methyl]-1,2-benzoxazol-3-yl]methanesulfonamide;2-methoxy-2-methylpentane?
The canonical SMILES for N-[5-chloro-6-[(4-chloro-3-fluorophenoxy)methyl]-1,2-benzoxazol-3-yl]methanesulfonamide;2-methoxy-2-methylpentane is CCCC(C)(C)OC.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;2-methoxy-2-methylpentane?
The InChIKey is QLJSDYRGJMTYOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Cl2FN2O4S.C7H16O/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;1-5-6-7(2,3)8-4/h2-6H,7H2,1H3,(H,19,20);5-6H2,1-4H3.
What are the key properties of N-[5-chloro-6-[(4-chloro-3-fluorophenoxy)methyl]-1,2-benzoxazol-3-yl]methanesulfonamide;2-methoxy-2-methylpentane?
N-[5-chloro-6-[(4-chloro-3-fluorophenoxy)methyl]-1,2-benzoxazol-3-yl]methanesulfonamide;2-methoxy-2-methylpentane has a molecular weight of 521.44 g/mol, XLogP of 6.44, 8 rotatable bonds, 1 hydrogen bond donors, and 6 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;2-methoxy-2-methylpentane is sourced from PubChem (CID 144708666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).