(2R)-6-methyl-N-[2-(4-methylphenoxy)ethyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C20H24N2O5S — CID 94020979

IUPAC(2R)-6-methyl-N-[2-(4-methylphenoxy)ethyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCc1ccc(OCCNC(=O)[C@H]2CN(S(C)(=O)=O)c3cc(C)ccc3O2)cc1
InChIInChI=1S/C20H24N2O5S/c1-14-4-7-16(8-5-14)26-11-10-21-20(23)19-13-22(28(3,24)25)17-12-15(2)6-9-18(17)27-19/h4-9,12,19H,10-11,13H2,1-3H3,(H,21,23)/t19-/m1/s1
InChIKeyNEWCDCRJIXYWPX-LJQANCHMSA-N
MW404.49 g/mol
LogP2.03
Rot. Bonds6

About (2R)-6-methyl-N-[2-(4-methylphenoxy)ethyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

(2R)-6-methyl-N-[2-(4-methylphenoxy)ethyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 94020979) has the molecular formula C20H24N2O5S and a molecular weight of 404.49 g/mol. Its IUPAC name is (2R)-6-methyl-N-[2-(4-methylphenoxy)ethyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name(2R)-6-methyl-N-[2-(4-methylphenoxy)ethyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID94020979
Molecular FormulaC20H24N2O5S
Molecular Weight404.49 g/mol
Exact Mass404.14
IUPAC Name(2R)-6-methyl-N-[2-(4-methylphenoxy)ethyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCc1ccc(OCCNC(=O)[C@H]2CN(S(C)(=O)=O)c3cc(C)ccc3O2)cc1
InChIInChI=1S/C20H24N2O5S/c1-14-4-7-16(8-5-14)26-11-10-21-20(23)19-13-22(28(3,24)25)17-12-15(2)6-9-18(17)27-19/h4-9,12,19H,10-11,13H2,1-3H3,(H,21,23)/t19-/m1/s1
InChIKeyNEWCDCRJIXYWPX-LJQANCHMSA-N
XLogP2.03
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(4-tert-butylphenoxy)ethyl]-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133235847
N-[2-(2-chlorophenoxy)ethyl]-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133235831
(2R)-6-methyl-N-[2-(4-methylphenyl)sulfanylethyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93491095
(2R)-6-methyl-4-(4-methylphenyl)sulfonyl-N-[2-(4-piperidin-1-ylsulfonylphenoxy)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125071996
(2R)-N-[2-(4-methoxyphenyl)ethyl]-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93491307
(2R)-4-(benzenesulfonyl)-N-[2-(4-chlorophenoxy)ethyl]-6-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125065513
(2S)-6-methyl-N-[(2S)-1-(4-methylphenoxy)propan-2-yl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 94013599
N-[2-(2,5-dimethylphenoxy)ethyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133166082
(2R)-6-methyl-N-[(4-methylphenyl)methyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93491270
(2R)-N-[2-(4-tert-butylphenoxy)ethyl]-4-(4-methoxyphenyl)sulfonyl-6-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125064772
N-[2-(2,5-dimethylphenoxy)ethyl]-7-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133166101
4-(benzenesulfonyl)-6-methyl-N-[2-(4-piperidin-1-ylsulfonylphenoxy)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133244774

Frequently Asked Questions

What is the IUPAC name of (2R)-6-methyl-N-[2-(4-methylphenoxy)ethyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of (2R)-6-methyl-N-[2-(4-methylphenoxy)ethyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 94020979) is (2R)-6-methyl-N-[2-(4-methylphenoxy)ethyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for (2R)-6-methyl-N-[2-(4-methylphenoxy)ethyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for (2R)-6-methyl-N-[2-(4-methylphenoxy)ethyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is Cc1ccc(OCCNC(=O)[C@H]2CN(S(C)(=O)=O)c3cc(C)ccc3O2)cc1.
What is the InChIKey of (2R)-6-methyl-N-[2-(4-methylphenoxy)ethyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is NEWCDCRJIXYWPX-LJQANCHMSA-N. The full InChI is InChI=1S/C20H24N2O5S/c1-14-4-7-16(8-5-14)26-11-10-21-20(23)19-13-22(28(3,24)25)17-12-15(2)6-9-18(17)27-19/h4-9,12,19H,10-11,13H2,1-3H3,(H,21,23)/t19-/m1/s1.
What are the key properties of (2R)-6-methyl-N-[2-(4-methylphenoxy)ethyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
(2R)-6-methyl-N-[2-(4-methylphenoxy)ethyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 404.49 g/mol, XLogP of 2.03, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-6-methyl-N-[2-(4-methylphenoxy)ethyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 94020979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).