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

C23H17F3N4O3S2 — CID 71711551

IUPAC4-[2-pyridin-4-yl-4-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide
SMILESO=S(=O)(Nc1nccs1)c1ccc2c(c1)OCCN2c1ccc(C(F)(F)F)cc1-c1ccncc1
InChIInChI=1S/C23H17F3N4O3S2/c24-23(25,26)16-1-3-19(18(13-16)15-5-7-27-8-6-15)30-10-11-33-21-14-17(2-4-20(21)30)35(31,32)29-22-28-9-12-34-22/h1-9,12-14H,10-11H2,(H,28,29)
InChIKeyPPMOJHYERWGAEB-UHFFFAOYSA-N
MW518.54 g/mol
LogP5.56
Rot. Bonds5

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

4-[2-pyridin-4-yl-4-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide (PubChem CID 71711551) has the molecular formula C23H17F3N4O3S2 and a molecular weight of 518.54 g/mol. Its IUPAC name is 4-[2-pyridin-4-yl-4-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide.

Molecular Properties

Compound Name4-[2-pyridin-4-yl-4-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide
PubChem CID71711551
Molecular FormulaC23H17F3N4O3S2
Molecular Weight518.54 g/mol
Exact Mass518.07
IUPAC Name4-[2-pyridin-4-yl-4-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide
SMILESO=S(=O)(Nc1nccs1)c1ccc2c(c1)OCCN2c1ccc(C(F)(F)F)cc1-c1ccncc1
InChIInChI=1S/C23H17F3N4O3S2/c24-23(25,26)16-1-3-19(18(13-16)15-5-7-27-8-6-15)30-10-11-33-21-14-17(2-4-20(21)30)35(31,32)29-22-28-9-12-34-22/h1-9,12-14H,10-11H2,(H,28,29)
InChIKeyPPMOJHYERWGAEB-UHFFFAOYSA-N
XLogP5.56
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.54
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2-pyridin-4-yl-4-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide?
The IUPAC name of 4-[2-pyridin-4-yl-4-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide (CID 71711551) is 4-[2-pyridin-4-yl-4-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide.
What is the SMILES notation for 4-[2-pyridin-4-yl-4-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide?
The canonical SMILES for 4-[2-pyridin-4-yl-4-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide is O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCCN2c1ccc(C(F)(F)F)cc1-c1ccncc1.
What is the InChIKey of 4-[2-pyridin-4-yl-4-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide?
The InChIKey is PPMOJHYERWGAEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F3N4O3S2/c24-23(25,26)16-1-3-19(18(13-16)15-5-7-27-8-6-15)30-10-11-33-21-14-17(2-4-20(21)30)35(31,32)29-22-28-9-12-34-22/h1-9,12-14H,10-11H2,(H,28,29).
What are the key properties of 4-[2-pyridin-4-yl-4-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide?
4-[2-pyridin-4-yl-4-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide has a molecular weight of 518.54 g/mol, XLogP of 5.56, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-pyridin-4-yl-4-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide is sourced from PubChem (CID 71711551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).