(2R)-N-[(3-ethoxyphenyl)methyl]-4-ethylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C20H24N2O5S — CID 92681583

IUPAC(2R)-N-[(3-ethoxyphenyl)methyl]-4-ethylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCCOc1cccc(CNC(=O)[C@H]2CN(S(=O)(=O)CC)c3ccccc3O2)c1
InChIInChI=1S/C20H24N2O5S/c1-3-26-16-9-7-8-15(12-16)13-21-20(23)19-14-22(28(24,25)4-2)17-10-5-6-11-18(17)27-19/h5-12,19H,3-4,13-14H2,1-2H3,(H,21,23)/t19-/m1/s1
InChIKeyLTGSYIDNWPXLRX-LJQANCHMSA-N
MW404.49 g/mol
LogP2.32
Rot. Bonds7

About (2R)-N-[(3-ethoxyphenyl)methyl]-4-ethylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

(2R)-N-[(3-ethoxyphenyl)methyl]-4-ethylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 92681583) has the molecular formula C20H24N2O5S and a molecular weight of 404.49 g/mol. Its IUPAC name is (2R)-N-[(3-ethoxyphenyl)methyl]-4-ethylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-[(3-ethoxyphenyl)methyl]-4-ethylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID92681583
Molecular FormulaC20H24N2O5S
Molecular Weight404.49 g/mol
Exact Mass404.14
IUPAC Name(2R)-N-[(3-ethoxyphenyl)methyl]-4-ethylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCCOc1cccc(CNC(=O)[C@H]2CN(S(=O)(=O)CC)c3ccccc3O2)c1
InChIInChI=1S/C20H24N2O5S/c1-3-26-16-9-7-8-15(12-16)13-21-20(23)19-14-22(28(24,25)4-2)17-10-5-6-11-18(17)27-19/h5-12,19H,3-4,13-14H2,1-2H3,(H,21,23)/t19-/m1/s1
InChIKeyLTGSYIDNWPXLRX-LJQANCHMSA-N
XLogP2.32
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(4-ethoxyphenyl)methyl]-4-ethylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 53283035
N-[(3-ethoxyphenyl)methyl]-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43877009
4-(4-chlorophenyl)sulfonyl-N-[(3-ethoxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43907197
4-ethylsulfonyl-N-[(3-fluorophenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 53282988
N-[(3-ethoxyphenyl)methyl]-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 46775705
N-[(2-ethoxyphenyl)methyl]-4-ethylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43916114
N-[(3,4-diethoxyphenyl)methyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43875266
4-benzylsulfonyl-N-[(3-methylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 53282998
N-[(3-methoxyphenyl)methyl]-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 53280784
(2R)-N-benzyl-4-(5-chloro-2-ethoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125049312
4-ethylsulfonyl-N-[2-(4-methoxyphenoxy)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133164421
N-[3-(4-ethoxyphenyl)propyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 46765148

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(3-ethoxyphenyl)methyl]-4-ethylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of (2R)-N-[(3-ethoxyphenyl)methyl]-4-ethylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 92681583) is (2R)-N-[(3-ethoxyphenyl)methyl]-4-ethylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for (2R)-N-[(3-ethoxyphenyl)methyl]-4-ethylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for (2R)-N-[(3-ethoxyphenyl)methyl]-4-ethylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CCOc1cccc(CNC(=O)[C@H]2CN(S(=O)(=O)CC)c3ccccc3O2)c1.
What is the InChIKey of (2R)-N-[(3-ethoxyphenyl)methyl]-4-ethylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is LTGSYIDNWPXLRX-LJQANCHMSA-N. The full InChI is InChI=1S/C20H24N2O5S/c1-3-26-16-9-7-8-15(12-16)13-21-20(23)19-14-22(28(24,25)4-2)17-10-5-6-11-18(17)27-19/h5-12,19H,3-4,13-14H2,1-2H3,(H,21,23)/t19-/m1/s1.
What are the key properties of (2R)-N-[(3-ethoxyphenyl)methyl]-4-ethylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
(2R)-N-[(3-ethoxyphenyl)methyl]-4-ethylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 404.49 g/mol, XLogP of 2.32, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(3-ethoxyphenyl)methyl]-4-ethylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 92681583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).