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

C20H24N2O5S — CID 46775705

IUPACN-[(3-ethoxyphenyl)methyl]-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCCOc1cccc(CNC(=O)C2CN(S(C)(=O)=O)c3cc(C)ccc3O2)c1
InChIInChI=1S/C20H24N2O5S/c1-4-26-16-7-5-6-15(11-16)12-21-20(23)19-13-22(28(3,24)25)17-10-14(2)8-9-18(17)27-19/h5-11,19H,4,12-13H2,1-3H3,(H,21,23)
InChIKeyFKHHMGHPTFTNDZ-UHFFFAOYSA-N
MW404.49 g/mol
LogP2.24
Rot. Bonds6

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

N-[(3-ethoxyphenyl)methyl]-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 46775705) has the molecular formula C20H24N2O5S and a molecular weight of 404.49 g/mol. Its IUPAC name is N-[(3-ethoxyphenyl)methyl]-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound NameN-[(3-ethoxyphenyl)methyl]-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID46775705
Molecular FormulaC20H24N2O5S
Molecular Weight404.49 g/mol
Exact Mass404.14
IUPAC NameN-[(3-ethoxyphenyl)methyl]-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCCOc1cccc(CNC(=O)C2CN(S(C)(=O)=O)c3cc(C)ccc3O2)c1
InChIInChI=1S/C20H24N2O5S/c1-4-26-16-7-5-6-15(11-16)12-21-20(23)19-13-22(28(3,24)25)17-10-14(2)8-9-18(17)27-19/h5-11,19H,4,12-13H2,1-3H3,(H,21,23)
InChIKeyFKHHMGHPTFTNDZ-UHFFFAOYSA-N
XLogP2.24
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 ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(3-ethoxyphenyl)methyl]-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-6-methyl-N-[(4-methylphenyl)methyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93491270
N-[(3-ethoxyphenyl)methyl]-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43877009
(2R)-N-[(3-ethoxyphenyl)methyl]-4-ethylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 92681583
6-methyl-4-methylsulfonyl-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43918213
(2S)-6-methyl-4-methylsulfonyl-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93490014
(2S)-N-[(4-fluorophenyl)methyl]-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 94023950
6-chloro-N-[(4-ethoxyphenyl)methyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43909635
(2R)-6-methyl-N-[2-(4-methylphenoxy)ethyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 94020979
(2R)-6-methyl-N-[3-(3-methylphenyl)propyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 94021238
4-(4-chlorophenyl)sulfonyl-N-[(3-ethoxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43907197
(2R)-N-benzyl-7-methyl-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 95081278
N-[(3,4-diethoxyphenyl)methyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43875266

Frequently Asked Questions

What is the IUPAC name of N-[(3-ethoxyphenyl)methyl]-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of N-[(3-ethoxyphenyl)methyl]-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 46775705) is N-[(3-ethoxyphenyl)methyl]-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for N-[(3-ethoxyphenyl)methyl]-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for N-[(3-ethoxyphenyl)methyl]-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CCOc1cccc(CNC(=O)C2CN(S(C)(=O)=O)c3cc(C)ccc3O2)c1.
What is the InChIKey of N-[(3-ethoxyphenyl)methyl]-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is FKHHMGHPTFTNDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O5S/c1-4-26-16-7-5-6-15(11-16)12-21-20(23)19-13-22(28(3,24)25)17-10-14(2)8-9-18(17)27-19/h5-11,19H,4,12-13H2,1-3H3,(H,21,23).
What are the key properties of N-[(3-ethoxyphenyl)methyl]-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
N-[(3-ethoxyphenyl)methyl]-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 404.49 g/mol, XLogP of 2.24, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-ethoxyphenyl)methyl]-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 46775705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).