[2-[2-(methylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-oxoethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate

C21H22ClN3O7S — CID 55936760

IUPAC[2-[2-(methylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-oxoethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate
SMILESCNC(=O)C1CN(C(=O)COC(=O)[C@H](C)NS(=O)(=O)c2ccc(Cl)cc2)c2ccccc2O1
InChIInChI=1S/C21H22ClN3O7S/c1-13(24-33(29,30)15-9-7-14(22)8-10-15)21(28)31-12-19(26)25-11-18(20(27)23-2)32-17-6-4-3-5-16(17)25/h3-10,13,18,24H,11-12H2,1-2H3,(H,23,27)/t13-,18?/m0/s1
InChIKeyOLCJKEQYVYAZGK-FVRDMJKUSA-N
MW495.94 g/mol
LogP1.09
Rot. Bonds7

About [2-[2-(methylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-oxoethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate

[2-[2-(methylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-oxoethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate (PubChem CID 55936760) has the molecular formula C21H22ClN3O7S and a molecular weight of 495.94 g/mol. Its IUPAC name is [2-[2-(methylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-oxoethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Name[2-[2-(methylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-oxoethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate
PubChem CID55936760
Molecular FormulaC21H22ClN3O7S
Molecular Weight495.94 g/mol
Exact Mass495.09
IUPAC Name[2-[2-(methylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-oxoethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate
SMILESCNC(=O)C1CN(C(=O)COC(=O)[C@H](C)NS(=O)(=O)c2ccc(Cl)cc2)c2ccccc2O1
InChIInChI=1S/C21H22ClN3O7S/c1-13(24-33(29,30)15-9-7-14(22)8-10-15)21(28)31-12-19(26)25-11-18(20(27)23-2)32-17-6-4-3-5-16(17)25/h3-10,13,18,24H,11-12H2,1-2H3,(H,23,27)/t13-,18?/m0/s1
InChIKeyOLCJKEQYVYAZGK-FVRDMJKUSA-N
XLogP1.09
TPSA131.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.94
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[2-(methylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
CID 55936057
[2-[(2S)-2-(methylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-oxoethyl] 3,4-dichlorobenzoate
CID 51467546
(2S)-4-(2-chloroacetyl)-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 25323366
4-[2-(3-chlorophenoxy)acetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 46570720
[2-(methylamino)-2-oxoethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate
CID 8841754
[2-[2-(methylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-oxoethyl] 2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 55481642
(2S)-4-[2-(2-chlorophenyl)acetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8945799
(2S)-4-[2-(2,6-dimethylphenoxy)acetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8946128
4-[2-(2-ethoxyphenoxy)acetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 46616532
(2R)-4-[3-(benzenesulfonyl)propanoyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8945665
(2R)-4-[4-(ethylsulfamoyl)benzoyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8946502
ethyl 4-[(2R)-2-(methylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-4-oxobutanoate
CID 8946352

Frequently Asked Questions

What is the IUPAC name of [2-[2-(methylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-oxoethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate?
The IUPAC name of [2-[2-(methylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-oxoethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate (CID 55936760) is [2-[2-(methylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-oxoethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate.
What is the SMILES notation for [2-[2-(methylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-oxoethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate?
The canonical SMILES for [2-[2-(methylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-oxoethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate is CNC(=O)C1CN(C(=O)COC(=O)[C@H](C)NS(=O)(=O)c2ccc(Cl)cc2)c2ccccc2O1.
What is the InChIKey of [2-[2-(methylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-oxoethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate?
The InChIKey is OLCJKEQYVYAZGK-FVRDMJKUSA-N. The full InChI is InChI=1S/C21H22ClN3O7S/c1-13(24-33(29,30)15-9-7-14(22)8-10-15)21(28)31-12-19(26)25-11-18(20(27)23-2)32-17-6-4-3-5-16(17)25/h3-10,13,18,24H,11-12H2,1-2H3,(H,23,27)/t13-,18?/m0/s1.
What are the key properties of [2-[2-(methylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-oxoethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate?
[2-[2-(methylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-oxoethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate has a molecular weight of 495.94 g/mol, XLogP of 1.09, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(methylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-oxoethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate is sourced from PubChem (CID 55936760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).