(2R)-4-ethylsulfonyl-N-[(2R)-1-(2-methylphenoxy)propan-2-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C21H26N2O5S — CID 125042320

IUPAC(2R)-4-ethylsulfonyl-N-[(2R)-1-(2-methylphenoxy)propan-2-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCCS(=O)(=O)N1C[C@H](C(=O)N[C@H](C)COc2ccccc2C)Oc2ccccc21
InChIInChI=1S/C21H26N2O5S/c1-4-29(25,26)23-13-20(28-19-12-8-6-10-17(19)23)21(24)22-16(3)14-27-18-11-7-5-9-15(18)2/h5-12,16,20H,4,13-14H2,1-3H3,(H,22,24)/t16-,20-/m1/s1
InChIKeyJTBKYGOQVFSIGF-OXQOHEQNSA-N
MW418.52 g/mol
LogP2.50
Rot. Bonds7

About (2R)-4-ethylsulfonyl-N-[(2R)-1-(2-methylphenoxy)propan-2-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

(2R)-4-ethylsulfonyl-N-[(2R)-1-(2-methylphenoxy)propan-2-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 125042320) has the molecular formula C21H26N2O5S and a molecular weight of 418.52 g/mol. Its IUPAC name is (2R)-4-ethylsulfonyl-N-[(2R)-1-(2-methylphenoxy)propan-2-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name(2R)-4-ethylsulfonyl-N-[(2R)-1-(2-methylphenoxy)propan-2-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID125042320
Molecular FormulaC21H26N2O5S
Molecular Weight418.52 g/mol
Exact Mass418.16
IUPAC Name(2R)-4-ethylsulfonyl-N-[(2R)-1-(2-methylphenoxy)propan-2-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCCS(=O)(=O)N1C[C@H](C(=O)N[C@H](C)COc2ccccc2C)Oc2ccccc21
InChIInChI=1S/C21H26N2O5S/c1-4-29(25,26)23-13-20(28-19-12-8-6-10-17(19)23)21(24)22-16(3)14-27-18-11-7-5-9-15(18)2/h5-12,16,20H,4,13-14H2,1-3H3,(H,22,24)/t16-,20-/m1/s1
InChIKeyJTBKYGOQVFSIGF-OXQOHEQNSA-N
XLogP2.50
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-4-ethylsulfonyl-N-[(1R)-1-(2-methoxyphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125060089
(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)-4-ethylsulfonyl-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125078677
N-[(2-ethoxyphenyl)methyl]-4-ethylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43916114
(2R)-4-methylsulfonyl-N-[(2S)-4-phenylbutan-2-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 92672826
(2S)-N-[(2S)-3-methylbutan-2-yl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100568579
(2S)-N-[(1R)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]-4-ethylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125083052
(2R)-N-[2-(2-tert-butylphenoxy)ethyl]-4-ethylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125080811
(2R)-4-benzylsulfonyl-N-[(1S)-1-(2-methoxyphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125059435
(2S)-6-methyl-N-[(2S)-1-(4-methylphenoxy)propan-2-yl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 94013599
(2S)-N-[(1S)-1-(3,4-diethoxyphenyl)ethyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 94020368

Frequently Asked Questions

What is the IUPAC name of (2R)-4-ethylsulfonyl-N-[(2R)-1-(2-methylphenoxy)propan-2-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of (2R)-4-ethylsulfonyl-N-[(2R)-1-(2-methylphenoxy)propan-2-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 125042320) is (2R)-4-ethylsulfonyl-N-[(2R)-1-(2-methylphenoxy)propan-2-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for (2R)-4-ethylsulfonyl-N-[(2R)-1-(2-methylphenoxy)propan-2-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for (2R)-4-ethylsulfonyl-N-[(2R)-1-(2-methylphenoxy)propan-2-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CCS(=O)(=O)N1C[C@H](C(=O)N[C@H](C)COc2ccccc2C)Oc2ccccc21.
What is the InChIKey of (2R)-4-ethylsulfonyl-N-[(2R)-1-(2-methylphenoxy)propan-2-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is JTBKYGOQVFSIGF-OXQOHEQNSA-N. The full InChI is InChI=1S/C21H26N2O5S/c1-4-29(25,26)23-13-20(28-19-12-8-6-10-17(19)23)21(24)22-16(3)14-27-18-11-7-5-9-15(18)2/h5-12,16,20H,4,13-14H2,1-3H3,(H,22,24)/t16-,20-/m1/s1.
What are the key properties of (2R)-4-ethylsulfonyl-N-[(2R)-1-(2-methylphenoxy)propan-2-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
(2R)-4-ethylsulfonyl-N-[(2R)-1-(2-methylphenoxy)propan-2-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 418.52 g/mol, XLogP of 2.50, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-ethylsulfonyl-N-[(2R)-1-(2-methylphenoxy)propan-2-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 125042320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).