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

C20H24N2O4S — CID 92672826

IUPAC(2R)-4-methylsulfonyl-N-[(2S)-4-phenylbutan-2-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESC[C@@H](CCc1ccccc1)NC(=O)[C@H]1CN(S(C)(=O)=O)c2ccccc2O1
InChIInChI=1S/C20H24N2O4S/c1-15(12-13-16-8-4-3-5-9-16)21-20(23)19-14-22(27(2,24)25)17-10-6-7-11-18(17)26-19/h3-11,15,19H,12-14H2,1-2H3,(H,21,23)/t15-,19+/m0/s1
InChIKeyRWDHOLXZVXQYGZ-HNAYVOBHSA-N
MW388.49 g/mol
LogP2.35
Rot. Bonds6

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

(2R)-4-methylsulfonyl-N-[(2S)-4-phenylbutan-2-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 92672826) has the molecular formula C20H24N2O4S and a molecular weight of 388.49 g/mol. Its IUPAC name is (2R)-4-methylsulfonyl-N-[(2S)-4-phenylbutan-2-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name(2R)-4-methylsulfonyl-N-[(2S)-4-phenylbutan-2-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID92672826
Molecular FormulaC20H24N2O4S
Molecular Weight388.49 g/mol
Exact Mass388.15
IUPAC Name(2R)-4-methylsulfonyl-N-[(2S)-4-phenylbutan-2-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESC[C@@H](CCc1ccccc1)NC(=O)[C@H]1CN(S(C)(=O)=O)c2ccccc2O1
InChIInChI=1S/C20H24N2O4S/c1-15(12-13-16-8-4-3-5-9-16)21-20(23)19-14-22(27(2,24)25)17-10-6-7-11-18(17)26-19/h3-11,15,19H,12-14H2,1-2H3,(H,21,23)/t15-,19+/m0/s1
InChIKeyRWDHOLXZVXQYGZ-HNAYVOBHSA-N
XLogP2.35
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(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
(2S)-N-[(2S)-3-methylbutan-2-yl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100568579
(2R)-N-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93490035
(2R)-N-ethyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93490049
(2R)-N-[(1R)-1-(4-fluorophenyl)ethyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93487302
(2R)-N-[2-(4-chlorophenyl)ethyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125065090
(2R)-N-cyclopropyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 28633393
6-methyl-4-methylsulfonyl-N-pentan-2-yl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43924699
(2R)-N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 94014004
(2R)-N-[3-(4-methylphenyl)propyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 38010129
(2R)-N-[(1S)-1-(4-methylphenyl)propyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 94024842

Frequently Asked Questions

What is the IUPAC name of (2R)-4-methylsulfonyl-N-[(2S)-4-phenylbutan-2-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of (2R)-4-methylsulfonyl-N-[(2S)-4-phenylbutan-2-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 92672826) is (2R)-4-methylsulfonyl-N-[(2S)-4-phenylbutan-2-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for (2R)-4-methylsulfonyl-N-[(2S)-4-phenylbutan-2-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for (2R)-4-methylsulfonyl-N-[(2S)-4-phenylbutan-2-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is C[C@@H](CCc1ccccc1)NC(=O)[C@H]1CN(S(C)(=O)=O)c2ccccc2O1.
What is the InChIKey of (2R)-4-methylsulfonyl-N-[(2S)-4-phenylbutan-2-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is RWDHOLXZVXQYGZ-HNAYVOBHSA-N. The full InChI is InChI=1S/C20H24N2O4S/c1-15(12-13-16-8-4-3-5-9-16)21-20(23)19-14-22(27(2,24)25)17-10-6-7-11-18(17)26-19/h3-11,15,19H,12-14H2,1-2H3,(H,21,23)/t15-,19+/m0/s1.
What are the key properties of (2R)-4-methylsulfonyl-N-[(2S)-4-phenylbutan-2-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
(2R)-4-methylsulfonyl-N-[(2S)-4-phenylbutan-2-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 388.49 g/mol, XLogP of 2.35, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-methylsulfonyl-N-[(2S)-4-phenylbutan-2-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 92672826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).