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

C22H16F3N5O3S2 — CID 71711300

IUPAC4-[2-pyridin-3-yl-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide
SMILESO=S(=O)(Nc1ncns1)c1ccc2c(c1)OCCN2c1ccc(C(F)(F)F)cc1-c1cccnc1
InChIInChI=1S/C22H16F3N5O3S2/c23-22(24,25)15-3-5-18(17(10-15)14-2-1-7-26-12-14)30-8-9-33-20-11-16(4-6-19(20)30)35(31,32)29-21-27-13-28-34-21/h1-7,10-13H,8-9H2,(H,27,28,29)
InChIKeyWMEAXSRRVVRGQA-UHFFFAOYSA-N
MW519.53 g/mol
LogP4.95
Rot. Bonds5

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

4-[2-pyridin-3-yl-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide (PubChem CID 71711300) has the molecular formula C22H16F3N5O3S2 and a molecular weight of 519.53 g/mol. Its IUPAC name is 4-[2-pyridin-3-yl-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide.

Molecular Properties

Compound Name4-[2-pyridin-3-yl-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide
PubChem CID71711300
Molecular FormulaC22H16F3N5O3S2
Molecular Weight519.53 g/mol
Exact Mass519.06
IUPAC Name4-[2-pyridin-3-yl-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide
SMILESO=S(=O)(Nc1ncns1)c1ccc2c(c1)OCCN2c1ccc(C(F)(F)F)cc1-c1cccnc1
InChIInChI=1S/C22H16F3N5O3S2/c23-22(24,25)15-3-5-18(17(10-15)14-2-1-7-26-12-14)30-8-9-33-20-11-16(4-6-19(20)30)35(31,32)29-21-27-13-28-34-21/h1-7,10-13H,8-9H2,(H,27,28,29)
InChIKeyWMEAXSRRVVRGQA-UHFFFAOYSA-N
XLogP4.95
TPSA97.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.53
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[2-pyridin-3-yl-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide?
The IUPAC name of 4-[2-pyridin-3-yl-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide (CID 71711300) is 4-[2-pyridin-3-yl-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide.
What is the SMILES notation for 4-[2-pyridin-3-yl-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide?
The canonical SMILES for 4-[2-pyridin-3-yl-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide is O=S(=O)(Nc1ncns1)c1ccc2c(c1)OCCN2c1ccc(C(F)(F)F)cc1-c1cccnc1.
What is the InChIKey of 4-[2-pyridin-3-yl-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide?
The InChIKey is WMEAXSRRVVRGQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3N5O3S2/c23-22(24,25)15-3-5-18(17(10-15)14-2-1-7-26-12-14)30-8-9-33-20-11-16(4-6-19(20)30)35(31,32)29-21-27-13-28-34-21/h1-7,10-13H,8-9H2,(H,27,28,29).
What are the key properties of 4-[2-pyridin-3-yl-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide?
4-[2-pyridin-3-yl-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide has a molecular weight of 519.53 g/mol, XLogP of 4.95, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-pyridin-3-yl-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide is sourced from PubChem (CID 71711300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).