[(2S)-1-oxo-1-[2-(4-sulfamoylphenyl)ethylamino]propan-2-yl] (2S,3R)-2,3-dimethyl-2,3-dihydro-1-benzofuran-7-carboxylate

C22H26N2O6S — CID 51672723

IUPAC[(2S)-1-oxo-1-[2-(4-sulfamoylphenyl)ethylamino]propan-2-yl] (2S,3R)-2,3-dimethyl-2,3-dihydro-1-benzofuran-7-carboxylate
SMILESC[C@H](OC(=O)c1cccc2c1O[C@@H](C)[C@@H]2C)C(=O)NCCc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C22H26N2O6S/c1-13-14(2)29-20-18(13)5-4-6-19(20)22(26)30-15(3)21(25)24-12-11-16-7-9-17(10-8-16)31(23,27)28/h4-10,13-15H,11-12H2,1-3H3,(H,24,25)(H2,23,27,28)/t13-,14-,15-/m0/s1
InChIKeyYKWRDYVUZFAUST-KKUMJFAQSA-N
MW446.53 g/mol
LogP2.12
Rot. Bonds7

About [(2S)-1-oxo-1-[2-(4-sulfamoylphenyl)ethylamino]propan-2-yl] (2S,3R)-2,3-dimethyl-2,3-dihydro-1-benzofuran-7-carboxylate

[(2S)-1-oxo-1-[2-(4-sulfamoylphenyl)ethylamino]propan-2-yl] (2S,3R)-2,3-dimethyl-2,3-dihydro-1-benzofuran-7-carboxylate (PubChem CID 51672723) has the molecular formula C22H26N2O6S and a molecular weight of 446.53 g/mol. Its IUPAC name is [(2S)-1-oxo-1-[2-(4-sulfamoylphenyl)ethylamino]propan-2-yl] (2S,3R)-2,3-dimethyl-2,3-dihydro-1-benzofuran-7-carboxylate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-[2-(4-sulfamoylphenyl)ethylamino]propan-2-yl] (2S,3R)-2,3-dimethyl-2,3-dihydro-1-benzofuran-7-carboxylate
PubChem CID51672723
Molecular FormulaC22H26N2O6S
Molecular Weight446.53 g/mol
Exact Mass446.15
IUPAC Name[(2S)-1-oxo-1-[2-(4-sulfamoylphenyl)ethylamino]propan-2-yl] (2S,3R)-2,3-dimethyl-2,3-dihydro-1-benzofuran-7-carboxylate
SMILESC[C@H](OC(=O)c1cccc2c1O[C@@H](C)[C@@H]2C)C(=O)NCCc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C22H26N2O6S/c1-13-14(2)29-20-18(13)5-4-6-19(20)22(26)30-15(3)21(25)24-12-11-16-7-9-17(10-8-16)31(23,27)28/h4-10,13-15H,11-12H2,1-3H3,(H,24,25)(H2,23,27,28)/t13-,14-,15-/m0/s1
InChIKeyYKWRDYVUZFAUST-KKUMJFAQSA-N
XLogP2.12
TPSA124.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(2S)-1-oxo-1-[2-(4-sulfamoylphenyl)ethylamino]propan-2-yl] (2S,3R)-2,3-dimethyl-2,3-dihydro-1-benzofuran-7-carboxylate with MolForge

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Related Compounds

[1-oxo-1-[2-(4-sulfamoylphenyl)ethylamino]propan-2-yl] 3-(2-amino-2-oxoethoxy)benzoate
CID 55568329
2-phenoxy-N-[2-(4-sulfamoylphenyl)ethyl]propanamide
CID 3875350
[1-oxo-1-[2-(4-sulfamoylphenyl)ethylamino]propan-2-yl] (2S)-2-benzamidopropanoate
CID 55937101
[1-oxo-1-[2-(4-sulfamoylphenyl)ethylamino]propan-2-yl] 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate
CID 55423045
[(2S)-1-oxo-1-[2-(4-sulfamoylphenyl)ethylamino]propan-2-yl] 2-(3,4-dimethylphenyl)acetate
CID 8738290
[1-(azepan-1-yl)-1-oxopropan-2-yl] 2,3-dimethyl-2,3-dihydro-1-benzofuran-7-carboxylate
CID 42896115
(2S)-2-amino-3-methyl-N-[2-(4-sulfamoylphenyl)ethyl]butanamide
CID 22690659
[1-oxo-1-(2-phenylethylamino)propan-2-yl] 2-methyl-5-methylsulfonylbenzoate
CID 18091987
[(2R)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 2-methyl-5-methylsulfonylbenzoate
CID 8577872
[1-oxo-1-[2-(4-sulfamoylphenyl)ethylamino]propan-2-yl] (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate
CID 55937349
[1-oxo-1-(2-phenylethylamino)propan-2-yl] 2-amino-3-chlorobenzoate
CID 24531323
[(2S)-1-[2-(4-methoxyphenyl)ethylamino]-1-oxopropan-2-yl] 2-methylsulfonylbenzoate
CID 8976561

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-[2-(4-sulfamoylphenyl)ethylamino]propan-2-yl] (2S,3R)-2,3-dimethyl-2,3-dihydro-1-benzofuran-7-carboxylate?
The IUPAC name of [(2S)-1-oxo-1-[2-(4-sulfamoylphenyl)ethylamino]propan-2-yl] (2S,3R)-2,3-dimethyl-2,3-dihydro-1-benzofuran-7-carboxylate (CID 51672723) is [(2S)-1-oxo-1-[2-(4-sulfamoylphenyl)ethylamino]propan-2-yl] (2S,3R)-2,3-dimethyl-2,3-dihydro-1-benzofuran-7-carboxylate.
What is the SMILES notation for [(2S)-1-oxo-1-[2-(4-sulfamoylphenyl)ethylamino]propan-2-yl] (2S,3R)-2,3-dimethyl-2,3-dihydro-1-benzofuran-7-carboxylate?
The canonical SMILES for [(2S)-1-oxo-1-[2-(4-sulfamoylphenyl)ethylamino]propan-2-yl] (2S,3R)-2,3-dimethyl-2,3-dihydro-1-benzofuran-7-carboxylate is C[C@H](OC(=O)c1cccc2c1O[C@@H](C)[C@@H]2C)C(=O)NCCc1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of [(2S)-1-oxo-1-[2-(4-sulfamoylphenyl)ethylamino]propan-2-yl] (2S,3R)-2,3-dimethyl-2,3-dihydro-1-benzofuran-7-carboxylate?
The InChIKey is YKWRDYVUZFAUST-KKUMJFAQSA-N. The full InChI is InChI=1S/C22H26N2O6S/c1-13-14(2)29-20-18(13)5-4-6-19(20)22(26)30-15(3)21(25)24-12-11-16-7-9-17(10-8-16)31(23,27)28/h4-10,13-15H,11-12H2,1-3H3,(H,24,25)(H2,23,27,28)/t13-,14-,15-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-[2-(4-sulfamoylphenyl)ethylamino]propan-2-yl] (2S,3R)-2,3-dimethyl-2,3-dihydro-1-benzofuran-7-carboxylate?
[(2S)-1-oxo-1-[2-(4-sulfamoylphenyl)ethylamino]propan-2-yl] (2S,3R)-2,3-dimethyl-2,3-dihydro-1-benzofuran-7-carboxylate has a molecular weight of 446.53 g/mol, XLogP of 2.12, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-[2-(4-sulfamoylphenyl)ethylamino]propan-2-yl] (2S,3R)-2,3-dimethyl-2,3-dihydro-1-benzofuran-7-carboxylate is sourced from PubChem (CID 51672723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).