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

C17H12BrF3N4O3S2 — CID 71711761

IUPAC4-[2-bromo-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)cc1Br
InChIInChI=1S/C17H12BrF3N4O3S2/c18-12-7-10(17(19,20)21)1-3-13(12)25-5-6-28-15-8-11(2-4-14(15)25)30(26,27)24-16-22-9-23-29-16/h1-4,7-9H,5-6H2,(H,22,23,24)
InChIKeyOZHJKBUBNACKJW-UHFFFAOYSA-N
MW521.34 g/mol
LogP4.65
Rot. Bonds4

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

4-[2-bromo-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide (PubChem CID 71711761) has the molecular formula C17H12BrF3N4O3S2 and a molecular weight of 521.34 g/mol. Its IUPAC name is 4-[2-bromo-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide.

Molecular Properties

Compound Name4-[2-bromo-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide
PubChem CID71711761
Molecular FormulaC17H12BrF3N4O3S2
Molecular Weight521.34 g/mol
Exact Mass519.95
IUPAC Name4-[2-bromo-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)cc1Br
InChIInChI=1S/C17H12BrF3N4O3S2/c18-12-7-10(17(19,20)21)1-3-13(12)25-5-6-28-15-8-11(2-4-14(15)25)30(26,27)24-16-22-9-23-29-16/h1-4,7-9H,5-6H2,(H,22,23,24)
InChIKeyOZHJKBUBNACKJW-UHFFFAOYSA-N
XLogP4.65
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.34
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[2-chloro-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide
CID 71711834
4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide
CID 71711176
4-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-4-(trifluoromethyl)phenyl]-N-pyrimidin-4-yl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide
CID 71711554
4-[2-bromo-4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-7-sulfonyl chloride;4-[2-bromo-4-(trifluoromethyl)phenyl]-N-pyrimidin-4-yl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide;fluoro-oxo-phosphanylphosphanium;methane;2,3,4,5,6-pentafluorophenol;(2,3,4,5,6-pentafluorophenyl) 4-[2-bromo-4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-7-sulfonate;pyrimidin-4-amine
CID 160639591
(4R)-4-piperidin-1-yl-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide
CID 145285117
3-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-1-methylsulfonyl-N-(1,2,4-thiadiazol-5-yl)indole-6-sulfonamide
CID 71259882
3-cyano-4-[2-pyridazin-4-yl-4-(trifluoromethyl)phenyl]sulfanyl-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 56598056
3-[3-bromo-5-(trifluoromethyl)phenyl]-1-methyl-N-(1,2,4-thiadiazol-5-yl)indole-6-sulfonamide
CID 71259421
(4R)-2,2-dimethyl-4-[2-piperidin-4-yl-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydrochromene-7-sulfonamide
CID 129133013
(4S)-2,2-dimethyl-4-[2-piperidin-4-yl-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydrochromene-7-sulfonamide
CID 129133011
(4S)-4-[(2R,4S)-2-(2-aminopyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide
CID 155148289
3-cyano-4-[2-methoxy-4-(trifluoromethyl)phenyl]sulfanyl-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 56598060

Frequently Asked Questions

What is the IUPAC name of 4-[2-bromo-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide?
The IUPAC name of 4-[2-bromo-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide (CID 71711761) is 4-[2-bromo-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-bromo-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide?
The canonical SMILES for 4-[2-bromo-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)cc1Br.
What is the InChIKey of 4-[2-bromo-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide?
The InChIKey is OZHJKBUBNACKJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrF3N4O3S2/c18-12-7-10(17(19,20)21)1-3-13(12)25-5-6-28-15-8-11(2-4-14(15)25)30(26,27)24-16-22-9-23-29-16/h1-4,7-9H,5-6H2,(H,22,23,24).
What are the key properties of 4-[2-bromo-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide?
4-[2-bromo-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide has a molecular weight of 521.34 g/mol, XLogP of 4.65, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-bromo-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide is sourced from PubChem (CID 71711761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).