(2R)-N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C20H24N2O4S — CID 94014004

IUPAC(2R)-N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCc1ccc([C@H](C)NC(=O)[C@H]2CN(S(C)(=O)=O)c3ccccc3O2)cc1C
InChIInChI=1S/C20H24N2O4S/c1-13-9-10-16(11-14(13)2)15(3)21-20(23)19-12-22(27(4,24)25)17-7-5-6-8-18(17)26-19/h5-11,15,19H,12H2,1-4H3,(H,21,23)/t15-,19+/m0/s1
InChIKeyJYIXNLGTZQLGTN-HNAYVOBHSA-N
MW388.49 g/mol
LogP2.71
Rot. Bonds4

About (2R)-N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

(2R)-N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 94014004) has the molecular formula C20H24N2O4S and a molecular weight of 388.49 g/mol. Its IUPAC name is (2R)-N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID94014004
Molecular FormulaC20H24N2O4S
Molecular Weight388.49 g/mol
Exact Mass388.15
IUPAC Name(2R)-N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCc1ccc([C@H](C)NC(=O)[C@H]2CN(S(C)(=O)=O)c3ccccc3O2)cc1C
InChIInChI=1S/C20H24N2O4S/c1-13-9-10-16(11-14(13)2)15(3)21-20(23)19-12-22(27(4,24)25)17-7-5-6-8-18(17)26-19/h5-11,15,19H,12H2,1-4H3,(H,21,23)/t15-,19+/m0/s1
InChIKeyJYIXNLGTZQLGTN-HNAYVOBHSA-N
XLogP2.71
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 94014006
(2S)-N-[(1R)-1-(3,4-dimethylphenyl)propyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 94014068
(2R)-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 38012735
(2R)-N-[(1R)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125079491
(2R)-N-[(1R)-1-(4-fluorophenyl)ethyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93487302
(2S)-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 28574380
(2R)-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 28574384
(2S)-N-[(1S)-1-(3,4-diethoxyphenyl)ethyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 94020368
(2S)-N-[(2S)-3-methylbutan-2-yl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100568579
N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133217283
(2R)-4-methylsulfonyl-N-[(2S)-pentan-2-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 94008883
(2R)-N-[(2R)-butan-2-yl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 92672343

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of (2R)-N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 94014004) is (2R)-N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for (2R)-N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for (2R)-N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is Cc1ccc([C@H](C)NC(=O)[C@H]2CN(S(C)(=O)=O)c3ccccc3O2)cc1C.
What is the InChIKey of (2R)-N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is JYIXNLGTZQLGTN-HNAYVOBHSA-N. The full InChI is InChI=1S/C20H24N2O4S/c1-13-9-10-16(11-14(13)2)15(3)21-20(23)19-12-22(27(4,24)25)17-7-5-6-8-18(17)26-19/h5-11,15,19H,12H2,1-4H3,(H,21,23)/t15-,19+/m0/s1.
What are the key properties of (2R)-N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
(2R)-N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 388.49 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 94014004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).