3-[(2,5-dichloro-4-ethoxyphenyl)methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole;N-[2-(4,6-dimethoxy-1,3,5-triazine-2-carbonyl)-6-fluorophenyl]-1,1-difluoro-N-methylmethanesulfonamide

C28H30Cl2F3N5O9S2 — CID 56953521

IUPAC3-[(2,5-dichloro-4-ethoxyphenyl)methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole;N-[2-(4,6-dimethoxy-1,3,5-triazine-2-carbonyl)-6-fluorophenyl]-1,1-difluoro-N-methylmethanesulfonamide
SMILESCCOc1cc(Cl)c(CS(=O)(=O)C2=NOC(C)(C)C2)cc1Cl.COc1nc(OC)nc(C(=O)c2cccc(F)c2N(C)S(=O)(=O)C(F)F)n1
InChIInChI=1S/C14H17Cl2NO4S.C14H13F3N4O5S/c1-4-20-12-6-10(15)9(5-11(12)16)8-22(18,19)13-7-14(2,3)21-17-13;1-21(27(23,24)12(16)17)9-7(5-4-6-8(9)15)10(22)11-18-13(25-2)20-14(19-11)26-3/h5-6H,4,7-8H2,1-3H3;4-6,12H,1-3H3
InChIKeyHHLXZMXUDBFKDO-UHFFFAOYSA-N
MW772.61 g/mol
LogP5.07
Rot. Bonds11

About 3-[(2,5-dichloro-4-ethoxyphenyl)methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole;N-[2-(4,6-dimethoxy-1,3,5-triazine-2-carbonyl)-6-fluorophenyl]-1,1-difluoro-N-methylmethanesulfonamide

3-[(2,5-dichloro-4-ethoxyphenyl)methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole;N-[2-(4,6-dimethoxy-1,3,5-triazine-2-carbonyl)-6-fluorophenyl]-1,1-difluoro-N-methylmethanesulfonamide (PubChem CID 56953521) has the molecular formula C28H30Cl2F3N5O9S2 and a molecular weight of 772.61 g/mol. Its IUPAC name is 3-[(2,5-dichloro-4-ethoxyphenyl)methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole;N-[2-(4,6-dimethoxy-1,3,5-triazine-2-carbonyl)-6-fluorophenyl]-1,1-difluoro-N-methylmethanesulfonamide.

Molecular Properties

Compound Name3-[(2,5-dichloro-4-ethoxyphenyl)methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole;N-[2-(4,6-dimethoxy-1,3,5-triazine-2-carbonyl)-6-fluorophenyl]-1,1-difluoro-N-methylmethanesulfonamide
PubChem CID56953521
Molecular FormulaC28H30Cl2F3N5O9S2
Molecular Weight772.61 g/mol
Exact Mass771.08
IUPAC Name3-[(2,5-dichloro-4-ethoxyphenyl)methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole;N-[2-(4,6-dimethoxy-1,3,5-triazine-2-carbonyl)-6-fluorophenyl]-1,1-difluoro-N-methylmethanesulfonamide
SMILESCCOc1cc(Cl)c(CS(=O)(=O)C2=NOC(C)(C)C2)cc1Cl.COc1nc(OC)nc(C(=O)c2cccc(F)c2N(C)S(=O)(=O)C(F)F)n1
InChIInChI=1S/C14H17Cl2NO4S.C14H13F3N4O5S/c1-4-20-12-6-10(15)9(5-11(12)16)8-22(18,19)13-7-14(2,3)21-17-13;1-21(27(23,24)12(16)17)9-7(5-4-6-8(9)15)10(22)11-18-13(25-2)20-14(19-11)26-3/h5-6H,4,7-8H2,1-3H3;4-6,12H,1-3H3
InChIKeyHHLXZMXUDBFKDO-UHFFFAOYSA-N
XLogP5.07
TPSA176.54 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500772.61
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Analyze 3-[(2,5-dichloro-4-ethoxyphenyl)methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole;N-[2-(4,6-dimethoxy-1,3,5-triazine-2-carbonyl)-6-fluorophenyl]-1,1-difluoro-N-methylmethanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,5-dichloro-4-ethoxyphenyl)methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole;N-[2-(4,6-dimethoxy-1,3,5-triazine-2-carbonyl)-6-fluorophenyl]-1,1-difluoro-N-methylmethanesulfonamide?
The IUPAC name of 3-[(2,5-dichloro-4-ethoxyphenyl)methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole;N-[2-(4,6-dimethoxy-1,3,5-triazine-2-carbonyl)-6-fluorophenyl]-1,1-difluoro-N-methylmethanesulfonamide (CID 56953521) is 3-[(2,5-dichloro-4-ethoxyphenyl)methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole;N-[2-(4,6-dimethoxy-1,3,5-triazine-2-carbonyl)-6-fluorophenyl]-1,1-difluoro-N-methylmethanesulfonamide.
What is the SMILES notation for 3-[(2,5-dichloro-4-ethoxyphenyl)methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole;N-[2-(4,6-dimethoxy-1,3,5-triazine-2-carbonyl)-6-fluorophenyl]-1,1-difluoro-N-methylmethanesulfonamide?
The canonical SMILES for 3-[(2,5-dichloro-4-ethoxyphenyl)methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole;N-[2-(4,6-dimethoxy-1,3,5-triazine-2-carbonyl)-6-fluorophenyl]-1,1-difluoro-N-methylmethanesulfonamide is CCOc1cc(Cl)c(CS(=O)(=O)C2=NOC(C)(C)C2)cc1Cl.COc1nc(OC)nc(C(=O)c2cccc(F)c2N(C)S(=O)(=O)C(F)F)n1.
What is the InChIKey of 3-[(2,5-dichloro-4-ethoxyphenyl)methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole;N-[2-(4,6-dimethoxy-1,3,5-triazine-2-carbonyl)-6-fluorophenyl]-1,1-difluoro-N-methylmethanesulfonamide?
The InChIKey is HHLXZMXUDBFKDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Cl2NO4S.C14H13F3N4O5S/c1-4-20-12-6-10(15)9(5-11(12)16)8-22(18,19)13-7-14(2,3)21-17-13;1-21(27(23,24)12(16)17)9-7(5-4-6-8(9)15)10(22)11-18-13(25-2)20-14(19-11)26-3/h5-6H,4,7-8H2,1-3H3;4-6,12H,1-3H3.
What are the key properties of 3-[(2,5-dichloro-4-ethoxyphenyl)methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole;N-[2-(4,6-dimethoxy-1,3,5-triazine-2-carbonyl)-6-fluorophenyl]-1,1-difluoro-N-methylmethanesulfonamide?
3-[(2,5-dichloro-4-ethoxyphenyl)methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole;N-[2-(4,6-dimethoxy-1,3,5-triazine-2-carbonyl)-6-fluorophenyl]-1,1-difluoro-N-methylmethanesulfonamide has a molecular weight of 772.61 g/mol, XLogP of 5.07, 11 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,5-dichloro-4-ethoxyphenyl)methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole;N-[2-(4,6-dimethoxy-1,3,5-triazine-2-carbonyl)-6-fluorophenyl]-1,1-difluoro-N-methylmethanesulfonamide is sourced from PubChem (CID 56953521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).