(2R)-6-methyl-4-(4-methylphenyl)sulfonyl-N-(4-prop-2-enoxyphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C26H26N2O5S — CID 95080521

IUPAC(2R)-6-methyl-4-(4-methylphenyl)sulfonyl-N-(4-prop-2-enoxyphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESC=CCOc1ccc(NC(=O)[C@H]2CN(S(=O)(=O)c3ccc(C)cc3)c3cc(C)ccc3O2)cc1
InChIInChI=1S/C26H26N2O5S/c1-4-15-32-21-10-8-20(9-11-21)27-26(29)25-17-28(23-16-19(3)7-14-24(23)33-25)34(30,31)22-12-5-18(2)6-13-22/h4-14,16,25H,1,15,17H2,2-3H3,(H,27,29)/t25-/m1/s1
InChIKeyAVLDXQTWPMCSMF-RUZDIDTESA-N
MW478.57 g/mol
LogP4.46
Rot. Bonds7

About (2R)-6-methyl-4-(4-methylphenyl)sulfonyl-N-(4-prop-2-enoxyphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide

(2R)-6-methyl-4-(4-methylphenyl)sulfonyl-N-(4-prop-2-enoxyphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 95080521) has the molecular formula C26H26N2O5S and a molecular weight of 478.57 g/mol. Its IUPAC name is (2R)-6-methyl-4-(4-methylphenyl)sulfonyl-N-(4-prop-2-enoxyphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name(2R)-6-methyl-4-(4-methylphenyl)sulfonyl-N-(4-prop-2-enoxyphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID95080521
Molecular FormulaC26H26N2O5S
Molecular Weight478.57 g/mol
Exact Mass478.16
IUPAC Name(2R)-6-methyl-4-(4-methylphenyl)sulfonyl-N-(4-prop-2-enoxyphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESC=CCOc1ccc(NC(=O)[C@H]2CN(S(=O)(=O)c3ccc(C)cc3)c3cc(C)ccc3O2)cc1
InChIInChI=1S/C26H26N2O5S/c1-4-15-32-21-10-8-20(9-11-21)27-26(29)25-17-28(23-16-19(3)7-14-24(23)33-25)34(30,31)22-12-5-18(2)6-13-22/h4-14,16,25H,1,15,17H2,2-3H3,(H,27,29)/t25-/m1/s1
InChIKeyAVLDXQTWPMCSMF-RUZDIDTESA-N
XLogP4.46
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.57
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-7-methyl-5-methylsulfonyl-N-(4-prop-2-enoxyphenyl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 95081464
(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)-4-(benzenesulfonyl)-6-methyl-N-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125074259
(2R)-6-methyl-4-(4-methylphenyl)sulfonyl-N-(4-morpholin-4-ylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125072950
methyl 3-[[(2R)-6-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]benzoate
CID 95080523
N-(2,6-dimethylphenyl)-6-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 53096630
4-(benzenesulfonyl)-N-(3-prop-2-enoxyphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 53096516
(2R)-7-methyl-4-(4-methylphenyl)sulfonyl-N-prop-2-enyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080537
(2R)-4-(benzenesulfonyl)-6-methyl-N-(4-pyrrolidin-1-ylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125075210
4-(4-methoxyphenyl)sulfonyl-6-methyl-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133203681
(2R)-6-methyl-4-(4-methylphenyl)sulfonyl-N-[2-(4-piperidin-1-ylsulfonylphenoxy)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125071996

Frequently Asked Questions

What is the IUPAC name of (2R)-6-methyl-4-(4-methylphenyl)sulfonyl-N-(4-prop-2-enoxyphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of (2R)-6-methyl-4-(4-methylphenyl)sulfonyl-N-(4-prop-2-enoxyphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 95080521) is (2R)-6-methyl-4-(4-methylphenyl)sulfonyl-N-(4-prop-2-enoxyphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for (2R)-6-methyl-4-(4-methylphenyl)sulfonyl-N-(4-prop-2-enoxyphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for (2R)-6-methyl-4-(4-methylphenyl)sulfonyl-N-(4-prop-2-enoxyphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is C=CCOc1ccc(NC(=O)[C@H]2CN(S(=O)(=O)c3ccc(C)cc3)c3cc(C)ccc3O2)cc1.
What is the InChIKey of (2R)-6-methyl-4-(4-methylphenyl)sulfonyl-N-(4-prop-2-enoxyphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is AVLDXQTWPMCSMF-RUZDIDTESA-N. The full InChI is InChI=1S/C26H26N2O5S/c1-4-15-32-21-10-8-20(9-11-21)27-26(29)25-17-28(23-16-19(3)7-14-24(23)33-25)34(30,31)22-12-5-18(2)6-13-22/h4-14,16,25H,1,15,17H2,2-3H3,(H,27,29)/t25-/m1/s1.
What are the key properties of (2R)-6-methyl-4-(4-methylphenyl)sulfonyl-N-(4-prop-2-enoxyphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
(2R)-6-methyl-4-(4-methylphenyl)sulfonyl-N-(4-prop-2-enoxyphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 478.57 g/mol, XLogP of 4.46, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-6-methyl-4-(4-methylphenyl)sulfonyl-N-(4-prop-2-enoxyphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 95080521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).