4-[2-methoxy-5-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide

C19H16F3N3O4S2 — CID 71711763

IUPAC4-[2-methoxy-5-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide
SMILESCOc1ccc(C(F)(F)F)cc1N1CCOc2cc(S(=O)(=O)Nc3nccs3)ccc21
InChIInChI=1S/C19H16F3N3O4S2/c1-28-16-5-2-12(19(20,21)22)10-15(16)25-7-8-29-17-11-13(3-4-14(17)25)31(26,27)24-18-23-6-9-30-18/h2-6,9-11H,7-8H2,1H3,(H,23,24)
InChIKeyMYSWDWTYUYBQPI-UHFFFAOYSA-N
MW471.48 g/mol
LogP4.50
Rot. Bonds5

About 4-[2-methoxy-5-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide

4-[2-methoxy-5-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide (PubChem CID 71711763) has the molecular formula C19H16F3N3O4S2 and a molecular weight of 471.48 g/mol. Its IUPAC name is 4-[2-methoxy-5-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide.

Molecular Properties

Compound Name4-[2-methoxy-5-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide
PubChem CID71711763
Molecular FormulaC19H16F3N3O4S2
Molecular Weight471.48 g/mol
Exact Mass471.05
IUPAC Name4-[2-methoxy-5-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide
SMILESCOc1ccc(C(F)(F)F)cc1N1CCOc2cc(S(=O)(=O)Nc3nccs3)ccc21
InChIInChI=1S/C19H16F3N3O4S2/c1-28-16-5-2-12(19(20,21)22)10-15(16)25-7-8-29-17-11-13(3-4-14(17)25)31(26,27)24-18-23-6-9-30-18/h2-6,9-11H,7-8H2,1H3,(H,23,24)
InChIKeyMYSWDWTYUYBQPI-UHFFFAOYSA-N
XLogP4.50
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.48
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2-methoxy-5-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide?
The IUPAC name of 4-[2-methoxy-5-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide (CID 71711763) is 4-[2-methoxy-5-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide.
What is the SMILES notation for 4-[2-methoxy-5-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide?
The canonical SMILES for 4-[2-methoxy-5-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide is COc1ccc(C(F)(F)F)cc1N1CCOc2cc(S(=O)(=O)Nc3nccs3)ccc21.
What is the InChIKey of 4-[2-methoxy-5-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide?
The InChIKey is MYSWDWTYUYBQPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N3O4S2/c1-28-16-5-2-12(19(20,21)22)10-15(16)25-7-8-29-17-11-13(3-4-14(17)25)31(26,27)24-18-23-6-9-30-18/h2-6,9-11H,7-8H2,1H3,(H,23,24).
What are the key properties of 4-[2-methoxy-5-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide?
4-[2-methoxy-5-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide has a molecular weight of 471.48 g/mol, XLogP of 4.50, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-methoxy-5-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide is sourced from PubChem (CID 71711763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).