(2R)-4-(benzenesulfonyl)-6-methyl-N-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C23H19F3N2O5S — CID 125074259

IUPAC(2R)-4-(benzenesulfonyl)-6-methyl-N-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCc1ccc2c(c1)N(S(=O)(=O)c1ccccc1)C[C@H](C(=O)Nc1ccc(OC(F)(F)F)cc1)O2
InChIInChI=1S/C23H19F3N2O5S/c1-15-7-12-20-19(13-15)28(34(30,31)18-5-3-2-4-6-18)14-21(32-20)22(29)27-16-8-10-17(11-9-16)33-23(24,25)26/h2-13,21H,14H2,1H3,(H,27,29)/t21-/m1/s1
InChIKeySEUWOIKBRWFCMH-OAQYLSRUSA-N
MW492.48 g/mol
LogP4.49
Rot. Bonds5

About (2R)-4-(benzenesulfonyl)-6-methyl-N-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

(2R)-4-(benzenesulfonyl)-6-methyl-N-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 125074259) has the molecular formula C23H19F3N2O5S and a molecular weight of 492.48 g/mol. Its IUPAC name is (2R)-4-(benzenesulfonyl)-6-methyl-N-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name(2R)-4-(benzenesulfonyl)-6-methyl-N-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID125074259
Molecular FormulaC23H19F3N2O5S
Molecular Weight492.48 g/mol
Exact Mass492.10
IUPAC Name(2R)-4-(benzenesulfonyl)-6-methyl-N-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCc1ccc2c(c1)N(S(=O)(=O)c1ccccc1)C[C@H](C(=O)Nc1ccc(OC(F)(F)F)cc1)O2
InChIInChI=1S/C23H19F3N2O5S/c1-15-7-12-20-19(13-15)28(34(30,31)18-5-3-2-4-6-18)14-21(32-20)22(29)27-16-8-10-17(11-9-16)33-23(24,25)26/h2-13,21H,14H2,1H3,(H,27,29)/t21-/m1/s1
InChIKeySEUWOIKBRWFCMH-OAQYLSRUSA-N
XLogP4.49
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.48
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-4-(benzenesulfonyl)-6-methyl-N-(4-pyrrolidin-1-ylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125075210
(2R)-6-methyl-4-(4-methylphenyl)sulfonyl-N-(4-prop-2-enoxyphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080521
(2R)-6-chloro-4-methylsulfonyl-N-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125074198
(2R)-4-(benzenesulfonyl)-N-(4-methoxyphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080058
(2S)-6-methyl-N-(3-methylphenyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080412
N-(3-methoxyphenyl)-6-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 53096638
(2R)-6-methyl-4-(4-methylphenyl)sulfonyl-N-(4-morpholin-4-ylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125072950
(2R)-4-(benzenesulfonyl)-6-tert-butyl-N-(4-ethylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080248
methyl 3-[[(2R)-6-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]benzoate
CID 95080523
4-(benzenesulfonyl)-N-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 53096508
(2R)-4-(benzenesulfonyl)-6-tert-butyl-N-(3,4-dimethylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080226
methyl 2-[[(2R)-6-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]benzoate
CID 95080445

Frequently Asked Questions

What is the IUPAC name of (2R)-4-(benzenesulfonyl)-6-methyl-N-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of (2R)-4-(benzenesulfonyl)-6-methyl-N-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 125074259) is (2R)-4-(benzenesulfonyl)-6-methyl-N-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for (2R)-4-(benzenesulfonyl)-6-methyl-N-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for (2R)-4-(benzenesulfonyl)-6-methyl-N-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is Cc1ccc2c(c1)N(S(=O)(=O)c1ccccc1)C[C@H](C(=O)Nc1ccc(OC(F)(F)F)cc1)O2.
What is the InChIKey of (2R)-4-(benzenesulfonyl)-6-methyl-N-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is SEUWOIKBRWFCMH-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H19F3N2O5S/c1-15-7-12-20-19(13-15)28(34(30,31)18-5-3-2-4-6-18)14-21(32-20)22(29)27-16-8-10-17(11-9-16)33-23(24,25)26/h2-13,21H,14H2,1H3,(H,27,29)/t21-/m1/s1.
What are the key properties of (2R)-4-(benzenesulfonyl)-6-methyl-N-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
(2R)-4-(benzenesulfonyl)-6-methyl-N-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 492.48 g/mol, XLogP of 4.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(benzenesulfonyl)-6-methyl-N-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 125074259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).