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

C21H25N3O5S — CID 125061914

IUPAC(2R)-N-benzyl-4-[2-[ethylsulfonyl(methyl)amino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCCS(=O)(=O)N(C)CC(=O)N1C[C@H](C(=O)NCc2ccccc2)Oc2ccccc21
InChIInChI=1S/C21H25N3O5S/c1-3-30(27,28)23(2)15-20(25)24-14-19(29-18-12-8-7-11-17(18)24)21(26)22-13-16-9-5-4-6-10-16/h4-12,19H,3,13-15H2,1-2H3,(H,22,26)/t19-/m1/s1
InChIKeyCFLGRCWRJLKUCK-LJQANCHMSA-N
MW431.51 g/mol
LogP1.38
Rot. Bonds7

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

(2R)-N-benzyl-4-[2-[ethylsulfonyl(methyl)amino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 125061914) has the molecular formula C21H25N3O5S and a molecular weight of 431.51 g/mol. Its IUPAC name is (2R)-N-benzyl-4-[2-[ethylsulfonyl(methyl)amino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-benzyl-4-[2-[ethylsulfonyl(methyl)amino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID125061914
Molecular FormulaC21H25N3O5S
Molecular Weight431.51 g/mol
Exact Mass431.15
IUPAC Name(2R)-N-benzyl-4-[2-[ethylsulfonyl(methyl)amino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCCS(=O)(=O)N(C)CC(=O)N1C[C@H](C(=O)NCc2ccccc2)Oc2ccccc21
InChIInChI=1S/C21H25N3O5S/c1-3-30(27,28)23(2)15-20(25)24-14-19(29-18-12-8-7-11-17(18)24)21(26)22-13-16-9-5-4-6-10-16/h4-12,19H,3,13-15H2,1-2H3,(H,22,26)/t19-/m1/s1
InChIKeyCFLGRCWRJLKUCK-LJQANCHMSA-N
XLogP1.38
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.51
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R)-N-benzyl-4-[2-[ethylsulfonyl(methyl)amino]acetyl]-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

N-benzyl-4-[2-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133179939
N-benzyl-4-[4-[ethylsulfonyl(methyl)amino]benzoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133260877
(2S)-N-benzyl-4-[2-[(4-ethoxy-3-methylphenyl)sulfonyl-methylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100797262
(2R)-N-benzyl-4-[2-[(5-fluoro-2-methoxyphenyl)sulfonyl-methylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125048039
N-benzyl-4-[2-[(2,5-dichlorophenyl)sulfonyl-ethylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133159257
N-benzyl-4-[3-[4-(methylsulfamoyl)phenyl]propanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133239344
(2R)-N-benzyl-4-[2-[4-[benzyl(methyl)sulfamoyl]phenoxy]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125048071
4-[2-[benzenesulfonyl-[(4-fluorophenyl)methyl]amino]acetyl]-N-benzyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133179856
(2R)-4-[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125063347
(2R)-N-benzyl-4-[2-[(3-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125061956
N-benzyl-4-[2-[(4-methoxyphenyl)sulfonyl-(2-phenylethyl)amino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133179736
4-[2-[(2,5-dimethylphenyl)sulfonyl-methylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133255029

Frequently Asked Questions

What is the IUPAC name of (2R)-N-benzyl-4-[2-[ethylsulfonyl(methyl)amino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of (2R)-N-benzyl-4-[2-[ethylsulfonyl(methyl)amino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 125061914) is (2R)-N-benzyl-4-[2-[ethylsulfonyl(methyl)amino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for (2R)-N-benzyl-4-[2-[ethylsulfonyl(methyl)amino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for (2R)-N-benzyl-4-[2-[ethylsulfonyl(methyl)amino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CCS(=O)(=O)N(C)CC(=O)N1C[C@H](C(=O)NCc2ccccc2)Oc2ccccc21.
What is the InChIKey of (2R)-N-benzyl-4-[2-[ethylsulfonyl(methyl)amino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is CFLGRCWRJLKUCK-LJQANCHMSA-N. The full InChI is InChI=1S/C21H25N3O5S/c1-3-30(27,28)23(2)15-20(25)24-14-19(29-18-12-8-7-11-17(18)24)21(26)22-13-16-9-5-4-6-10-16/h4-12,19H,3,13-15H2,1-2H3,(H,22,26)/t19-/m1/s1.
What are the key properties of (2R)-N-benzyl-4-[2-[ethylsulfonyl(methyl)amino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
(2R)-N-benzyl-4-[2-[ethylsulfonyl(methyl)amino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 431.51 g/mol, XLogP of 1.38, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-benzyl-4-[2-[ethylsulfonyl(methyl)amino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 125061914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).