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

C66H46Br3ClF20N9O12P2S3+ — CID 160639591

IUPAC4-[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
SMILESC.Nc1ccncn1.O=S(=O)(Cl)c1ccc2c(c1)OCCN2c1ccc(C(F)(F)F)cc1Br.O=S(=O)(Nc1ccncn1)c1ccc2c(c1)OCCN2c1ccc(C(F)(F)F)cc1Br.O=S(=O)(Oc1c(F)c(F)c(F)c(F)c1F)c1ccc2c(c1)OCCN2c1ccc(C(F)(F)F)cc1Br.O=[P+](F)P.Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C21H10BrF8NO4S.C19H14BrF3N4O3S.C15H10BrClF3NO3S.C6HF5O.C4H5N3.CH4.FH2OP2/c22-11-7-9(21(28,29)30)1-3-12(11)31-5-6-34-14-8-10(2-4-13(14)31)36(32,33)35-20-18(26)16(24)15(23)17(25)19(20)27;20-14-9-12(19(21,22)23)1-3-15(14)27-7-8-30-17-10-13(2-4-16(17)27)31(28,29)26-18-5-6-24-11-25-18;16-11-7-9(15(18,19)20)1-3-12(11)21-5-6-24-14-8-10(25(17,22)23)2-4-13(14)21;7-1-2(8)4(10)6(12)5(11)3(1)9;5-4-1-2-6-3-7-4;;1-4(2)3/h1-4,7-8H,5-6H2;1-6,9-11H,7-8H2,(H,24,25,26);1-4,7-8H,5-6H2;12H;1-3H,(H2,5,6,7);1H4;3H2/q;;;;;;+1
InChIKeyHBUHEMSPDWXIII-UHFFFAOYSA-N
MW1970.42 g/mol
LogP20.25
Rot. Bonds10

About 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

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 (PubChem CID 160639591) has the molecular formula C66H46Br3ClF20N9O12P2S3+ and a molecular weight of 1970.42 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID160639591
Molecular FormulaC66H46Br3ClF20N9O12P2S3+
Molecular Weight1970.42 g/mol
Exact Mass1965.88
IUPAC Name4-[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
SMILESC.Nc1ccncn1.O=S(=O)(Cl)c1ccc2c(c1)OCCN2c1ccc(C(F)(F)F)cc1Br.O=S(=O)(Nc1ccncn1)c1ccc2c(c1)OCCN2c1ccc(C(F)(F)F)cc1Br.O=S(=O)(Oc1c(F)c(F)c(F)c(F)c1F)c1ccc2c(c1)OCCN2c1ccc(C(F)(F)F)cc1Br.O=[P+](F)P.Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C21H10BrF8NO4S.C19H14BrF3N4O3S.C15H10BrClF3NO3S.C6HF5O.C4H5N3.CH4.FH2OP2/c22-11-7-9(21(28,29)30)1-3-12(11)31-5-6-34-14-8-10(2-4-13(14)31)36(32,33)35-20-18(26)16(24)15(23)17(25)19(20)27;20-14-9-12(19(21,22)23)1-3-15(14)27-7-8-30-17-10-13(2-4-16(17)27)31(28,29)26-18-5-6-24-11-25-18;16-11-7-9(15(18,19)20)1-3-12(11)21-5-6-24-14-8-10(25(17,22)23)2-4-13(14)21;7-1-2(8)4(10)6(12)5(11)3(1)9;5-4-1-2-6-3-7-4;;1-4(2)3/h1-4,7-8H,5-6H2;1-6,9-11H,7-8H2,(H,24,25,26);1-4,7-8H,5-6H2;12H;1-3H,(H2,5,6,7);1H4;3H2/q;;;;;;+1
InChIKeyHBUHEMSPDWXIII-UHFFFAOYSA-N
XLogP20.25
TPSA275.97 Ų
H-Bond Donors3
H-Bond Acceptors20
Rotatable Bonds10
Heavy Atoms116
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001970.42
LogP ≤ 520.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[2-bromo-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide
CID 71711761
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-chloro-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide
CID 71711834
4-[2-chloro-4-(trifluoromethyl)phenyl]-N-pyrimidin-4-yl-3,4-dihydro-2H-chromene-7-sulfonamide
CID 142744232
(4S)-4-[[2-morpholin-4-yl-4-(trifluoromethyl)phenyl]methyl]-N-pyrimidin-4-yl-3,4-dihydro-2H-chromene-7-sulfonamide
CID 135196605
(4R)-4-[2-(5-fluoro-2-pyridinyl)-4-(trifluoromethyl)phenyl]-N-pyrimidin-4-yl-3,4-dihydro-2H-chromene-7-sulfonamide
CID 126668927
(4S)-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-N-pyrimidin-4-yl-3,4-dihydro-2H-chromene-7-sulfonamide
CID 126650163
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
(4R)-4-[2-(4-methoxybutyl)-4-(trifluoromethyl)phenyl]-N-pyrimidin-4-yl-3,4-dihydro-2H-chromene-7-sulfonamide
CID 126668974
(2,3,4,5,6-pentafluorophenyl) (4S)-4-methyl-4-[2-(6-methyl-3-pyridinyl)-4-(trifluoromethyl)phenyl]-2,3-dihydrochromene-7-sulfonate
CID 126668454
5-[2-(3-methylimidazol-4-yl)-4-(trifluoromethyl)phenyl]-N-pyrimidin-4-ylnaphthalene-2-sulfonamide
CID 71586705
N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-4-(trifluoromethyl)benzenesulfonamide
CID 26964948

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.Nc1ccncn1.O=S(=O)(Cl)c1ccc2c(c1)OCCN2c1ccc(C(F)(F)F)cc1Br.O=S(=O)(Nc1ccncn1)c1ccc2c(c1)OCCN2c1ccc(C(F)(F)F)cc1Br.O=S(=O)(Oc1c(F)c(F)c(F)c(F)c1F)c1ccc2c(c1)OCCN2c1ccc(C(F)(F)F)cc1Br.O=[P+](F)P.Oc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 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?
The InChIKey is HBUHEMSPDWXIII-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H10BrF8NO4S.C19H14BrF3N4O3S.C15H10BrClF3NO3S.C6HF5O.C4H5N3.CH4.FH2OP2/c22-11-7-9(21(28,29)30)1-3-12(11)31-5-6-34-14-8-10(2-4-13(14)31)36(32,33)35-20-18(26)16(24)15(23)17(25)19(20)27;20-14-9-12(19(21,22)23)1-3-15(14)27-7-8-30-17-10-13(2-4-16(17)27)31(28,29)26-18-5-6-24-11-25-18;16-11-7-9(15(18,19)20)1-3-12(11)21-5-6-24-14-8-10(25(17,22)23)2-4-13(14)21;7-1-2(8)4(10)6(12)5(11)3(1)9;5-4-1-2-6-3-7-4;;1-4(2)3/h1-4,7-8H,5-6H2;1-6,9-11H,7-8H2,(H,24,25,26);1-4,7-8H,5-6H2;12H;1-3H,(H2,5,6,7);1H4;3H2/q;;;;;;+1.
What are the key properties of 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?
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 has a molecular weight of 1970.42 g/mol, XLogP of 20.25, 10 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 160639591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).