[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]sulfonylmethanesulfonamide

C18H15Cl2F3N2O5S2 — CID 123168174

IUPAC[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]sulfonylmethanesulfonamide
SMILESCc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1S(=O)(=O)CS(N)(=O)=O
InChIInChI=1S/C18H15Cl2F3N2O5S2/c1-10-4-11(2-3-16(10)31(26,27)9-32(24,28)29)15-8-17(30-25-15,18(21,22)23)12-5-13(19)7-14(20)6-12/h2-7H,8-9H2,1H3,(H2,24,28,29)
InChIKeySSCSHDYPUAPBCJ-UHFFFAOYSA-N
MW531.36 g/mol
LogP3.90
Rot. Bonds5

About [4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]sulfonylmethanesulfonamide

[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]sulfonylmethanesulfonamide (PubChem CID 123168174) has the molecular formula C18H15Cl2F3N2O5S2 and a molecular weight of 531.36 g/mol. Its IUPAC name is [4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]sulfonylmethanesulfonamide.

Molecular Properties

Compound Name[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]sulfonylmethanesulfonamide
PubChem CID123168174
Molecular FormulaC18H15Cl2F3N2O5S2
Molecular Weight531.36 g/mol
Exact Mass529.98
IUPAC Name[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]sulfonylmethanesulfonamide
SMILESCc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1S(=O)(=O)CS(N)(=O)=O
InChIInChI=1S/C18H15Cl2F3N2O5S2/c1-10-4-11(2-3-16(10)31(26,27)9-32(24,28)29)15-8-17(30-25-15,18(21,22)23)12-5-13(19)7-14(20)6-12/h2-7H,8-9H2,1H3,(H2,24,28,29)
InChIKeySSCSHDYPUAPBCJ-UHFFFAOYSA-N
XLogP3.90
TPSA115.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.36
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]sulfonylmethanesulfonamide?
The IUPAC name of [4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]sulfonylmethanesulfonamide (CID 123168174) is [4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]sulfonylmethanesulfonamide.
What is the SMILES notation for [4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]sulfonylmethanesulfonamide?
The canonical SMILES for [4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]sulfonylmethanesulfonamide is Cc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1S(=O)(=O)CS(N)(=O)=O.
What is the InChIKey of [4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]sulfonylmethanesulfonamide?
The InChIKey is SSCSHDYPUAPBCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl2F3N2O5S2/c1-10-4-11(2-3-16(10)31(26,27)9-32(24,28)29)15-8-17(30-25-15,18(21,22)23)12-5-13(19)7-14(20)6-12/h2-7H,8-9H2,1H3,(H2,24,28,29).
What are the key properties of [4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]sulfonylmethanesulfonamide?
[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]sulfonylmethanesulfonamide has a molecular weight of 531.36 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]sulfonylmethanesulfonamide is sourced from PubChem (CID 123168174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).