(2R)-4-methylsulfonyl-N-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C17H15F3N2O4S — CID 93491544

IUPAC(2R)-4-methylsulfonyl-N-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCS(=O)(=O)N1C[C@H](C(=O)Nc2ccccc2C(F)(F)F)Oc2ccccc21
InChIInChI=1S/C17H15F3N2O4S/c1-27(24,25)22-10-15(26-14-9-5-4-8-13(14)22)16(23)21-12-7-3-2-6-11(12)17(18,19)20/h2-9,15H,10H2,1H3,(H,21,23)/t15-/m1/s1
InChIKeyUOMSREUOWKNZEL-OAHLLOKOSA-N
MW400.38 g/mol
LogP2.87
Rot. Bonds3

About (2R)-4-methylsulfonyl-N-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

(2R)-4-methylsulfonyl-N-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 93491544) has the molecular formula C17H15F3N2O4S and a molecular weight of 400.38 g/mol. Its IUPAC name is (2R)-4-methylsulfonyl-N-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name(2R)-4-methylsulfonyl-N-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID93491544
Molecular FormulaC17H15F3N2O4S
Molecular Weight400.38 g/mol
Exact Mass400.07
IUPAC Name(2R)-4-methylsulfonyl-N-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCS(=O)(=O)N1C[C@H](C(=O)Nc2ccccc2C(F)(F)F)Oc2ccccc21
InChIInChI=1S/C17H15F3N2O4S/c1-27(24,25)22-10-15(26-14-9-5-4-8-13(14)22)16(23)21-12-7-3-2-6-11(12)17(18,19)20/h2-9,15H,10H2,1H3,(H,21,23)/t15-/m1/s1
InChIKeyUOMSREUOWKNZEL-OAHLLOKOSA-N
XLogP2.87
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.38
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-(2-fluorophenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 92683675
(2S)-N-(2-methylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93490307
4-methylsulfonyl-N-(2-propan-2-ylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43886433
(2R)-N-(3-chloro-2-methylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 28576822
N-[2-(2-fluorophenyl)-2-methylpropyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 46975962
(2S)-4-methylsulfonyl-N-(2,4,5-trichlorophenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 38104767
(2R)-N-cyclopropyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 28633393
4-methylsulfonyl-N-(2-propan-2-yloxyphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 53283787
(2R)-N-(2,6-difluorophenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 94011881
(2R)-N-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93490035
(2R)-N-ethyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93490049
N-(4-bromo-2-fluorophenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43876012

Frequently Asked Questions

What is the IUPAC name of (2R)-4-methylsulfonyl-N-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of (2R)-4-methylsulfonyl-N-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 93491544) is (2R)-4-methylsulfonyl-N-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for (2R)-4-methylsulfonyl-N-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for (2R)-4-methylsulfonyl-N-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CS(=O)(=O)N1C[C@H](C(=O)Nc2ccccc2C(F)(F)F)Oc2ccccc21.
What is the InChIKey of (2R)-4-methylsulfonyl-N-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is UOMSREUOWKNZEL-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H15F3N2O4S/c1-27(24,25)22-10-15(26-14-9-5-4-8-13(14)22)16(23)21-12-7-3-2-6-11(12)17(18,19)20/h2-9,15H,10H2,1H3,(H,21,23)/t15-/m1/s1.
What are the key properties of (2R)-4-methylsulfonyl-N-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
(2R)-4-methylsulfonyl-N-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 400.38 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-methylsulfonyl-N-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 93491544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).