5-N-[6-ethanimidoyl-2-fluoro-3-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]phenyl]-1,2-benzoxazole-3,5-diamine

C28H22F2N4O3S — CID 143222811

IUPAC5-N-[6-ethanimidoyl-2-fluoro-3-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]phenyl]-1,2-benzoxazole-3,5-diamine
SMILES[H]/N=C(/C)c1ccc(-c2ccc(-c3ccccc3S(C)(=O)=O)cc2F)c(F)c1Nc1ccc2onc(N)c2c1
InChIInChI=1S/C28H22F2N4O3S/c1-15(31)18-10-11-21(26(30)27(18)33-17-8-12-24-22(14-17)28(32)34-37-24)20-9-7-16(13-23(20)29)19-5-3-4-6-25(19)38(2,35)36/h3-14,31,33H,1-2H3,(H2,32,34)/b31-15-
InChIKeyUFMUJLMWSNLWJA-BVMLUPFRSA-N
MW532.57 g/mol
LogP6.56
Rot. Bonds6

About 5-N-[6-ethanimidoyl-2-fluoro-3-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]phenyl]-1,2-benzoxazole-3,5-diamine

5-N-[6-ethanimidoyl-2-fluoro-3-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]phenyl]-1,2-benzoxazole-3,5-diamine (PubChem CID 143222811) has the molecular formula C28H22F2N4O3S and a molecular weight of 532.57 g/mol. Its IUPAC name is 5-N-[6-ethanimidoyl-2-fluoro-3-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]phenyl]-1,2-benzoxazole-3,5-diamine.

Molecular Properties

Compound Name5-N-[6-ethanimidoyl-2-fluoro-3-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]phenyl]-1,2-benzoxazole-3,5-diamine
PubChem CID143222811
Molecular FormulaC28H22F2N4O3S
Molecular Weight532.57 g/mol
Exact Mass532.14
IUPAC Name5-N-[6-ethanimidoyl-2-fluoro-3-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]phenyl]-1,2-benzoxazole-3,5-diamine
SMILES[H]/N=C(/C)c1ccc(-c2ccc(-c3ccccc3S(C)(=O)=O)cc2F)c(F)c1Nc1ccc2onc(N)c2c1
InChIInChI=1S/C28H22F2N4O3S/c1-15(31)18-10-11-21(26(30)27(18)33-17-8-12-24-22(14-17)28(32)34-37-24)20-9-7-16(13-23(20)29)19-5-3-4-6-25(19)38(2,35)36/h3-14,31,33H,1-2H3,(H2,32,34)/b31-15-
InChIKeyUFMUJLMWSNLWJA-BVMLUPFRSA-N
XLogP6.56
TPSA122.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.57
LogP ≤ 56.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-(3-amino-1,2-benzoxazol-5-yl)-5-[[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]carbamoyl]pyrazole-4-carboxylate
CID 57151473
2-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]acetamide
CID 90834419
1-(3-amino-1,2-benzoxazol-5-yl)-N-[3-fluoro-4-[2-(methylsulfamoyl)phenyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 10166923
2-[4-(6-amino-3-pyridinyl)-3-fluorophenyl]-N-methylbenzenesulfonamide
CID 90313870
N-tert-butyl-2-[4-(5,6-diaminopyrazin-2-yl)-3-fluorophenyl]benzenesulfonamide
CID 90313552
2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-[(2S)-1,1-dihydroxypropan-2-yl]benzenesulfonamide
CID 137396116
2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-[(2S)-2-hydroxypropyl]benzenesulfonamide
CID 90314186
1-(3-amino-1,2-benzoxazol-5-yl)-N-[3-fluoro-4-[2-(methylamino)phenyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 10207713
2-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]sulfonyl-2-methylpropanamide
CID 90314595
1,2-dichloro-4-(2-methylsulfonylphenyl)benzene
CID 57061474
5-[5-(2-cyclopropylsulfonylphenyl)-3-fluoro-2-pyridinyl]pyrimidin-2-amine
CID 90329782
2-[[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]sulfonylamino]propanoic acid
CID 123453367

Frequently Asked Questions

What is the IUPAC name of 5-N-[6-ethanimidoyl-2-fluoro-3-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]phenyl]-1,2-benzoxazole-3,5-diamine?
The IUPAC name of 5-N-[6-ethanimidoyl-2-fluoro-3-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]phenyl]-1,2-benzoxazole-3,5-diamine (CID 143222811) is 5-N-[6-ethanimidoyl-2-fluoro-3-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]phenyl]-1,2-benzoxazole-3,5-diamine.
What is the SMILES notation for 5-N-[6-ethanimidoyl-2-fluoro-3-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]phenyl]-1,2-benzoxazole-3,5-diamine?
The canonical SMILES for 5-N-[6-ethanimidoyl-2-fluoro-3-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]phenyl]-1,2-benzoxazole-3,5-diamine is [H]/N=C(/C)c1ccc(-c2ccc(-c3ccccc3S(C)(=O)=O)cc2F)c(F)c1Nc1ccc2onc(N)c2c1.
What is the InChIKey of 5-N-[6-ethanimidoyl-2-fluoro-3-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]phenyl]-1,2-benzoxazole-3,5-diamine?
The InChIKey is UFMUJLMWSNLWJA-BVMLUPFRSA-N. The full InChI is InChI=1S/C28H22F2N4O3S/c1-15(31)18-10-11-21(26(30)27(18)33-17-8-12-24-22(14-17)28(32)34-37-24)20-9-7-16(13-23(20)29)19-5-3-4-6-25(19)38(2,35)36/h3-14,31,33H,1-2H3,(H2,32,34)/b31-15-.
What are the key properties of 5-N-[6-ethanimidoyl-2-fluoro-3-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]phenyl]-1,2-benzoxazole-3,5-diamine?
5-N-[6-ethanimidoyl-2-fluoro-3-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]phenyl]-1,2-benzoxazole-3,5-diamine has a molecular weight of 532.57 g/mol, XLogP of 6.56, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-[6-ethanimidoyl-2-fluoro-3-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]phenyl]-1,2-benzoxazole-3,5-diamine is sourced from PubChem (CID 143222811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).