methyl (2S)-2-[benzyl-[3-(dimethylcarbamoyl)phenyl]sulfonylamino]propanoate

C20H24N2O5S — CID 71905541

IUPACmethyl (2S)-2-[benzyl-[3-(dimethylcarbamoyl)phenyl]sulfonylamino]propanoate
SMILESCOC(=O)[C@H](C)N(Cc1ccccc1)S(=O)(=O)c1cccc(C(=O)N(C)C)c1
InChIInChI=1S/C20H24N2O5S/c1-15(20(24)27-4)22(14-16-9-6-5-7-10-16)28(25,26)18-12-8-11-17(13-18)19(23)21(2)3/h5-13,15H,14H2,1-4H3/t15-/m0/s1
InChIKeyHRRYFOQGZIRSSI-HNNXBMFYSA-N
MW404.49 g/mol
LogP2.14
Rot. Bonds7

About methyl (2S)-2-[benzyl-[3-(dimethylcarbamoyl)phenyl]sulfonylamino]propanoate

methyl (2S)-2-[benzyl-[3-(dimethylcarbamoyl)phenyl]sulfonylamino]propanoate (PubChem CID 71905541) has the molecular formula C20H24N2O5S and a molecular weight of 404.49 g/mol. Its IUPAC name is methyl (2S)-2-[benzyl-[3-(dimethylcarbamoyl)phenyl]sulfonylamino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[benzyl-[3-(dimethylcarbamoyl)phenyl]sulfonylamino]propanoate
PubChem CID71905541
Molecular FormulaC20H24N2O5S
Molecular Weight404.49 g/mol
Exact Mass404.14
IUPAC Namemethyl (2S)-2-[benzyl-[3-(dimethylcarbamoyl)phenyl]sulfonylamino]propanoate
SMILESCOC(=O)[C@H](C)N(Cc1ccccc1)S(=O)(=O)c1cccc(C(=O)N(C)C)c1
InChIInChI=1S/C20H24N2O5S/c1-15(20(24)27-4)22(14-16-9-6-5-7-10-16)28(25,26)18-12-8-11-17(13-18)19(23)21(2)3/h5-13,15H,14H2,1-4H3/t15-/m0/s1
InChIKeyHRRYFOQGZIRSSI-HNNXBMFYSA-N
XLogP2.14
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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N-benzyl-N-propan-2-ylbenzenesulfonamide
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3-acetyl-N-benzyl-N-(1-cyclopropylethyl)benzenesulfonamide
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N-benzyl-3-[(benzylamino)methyl]-N-propan-2-ylbenzenesulfonamide
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N-[[4-(dimethylamino)phenyl]methyl]-N-methyl-3-[methyl(phenyl)sulfamoyl]benzamide
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methyl 3-[benzyl-[3-[methoxy(methyl)sulfamoyl]benzoyl]amino]propanoate
CID 55512838
methyl (2R)-2-[benzyl-[(2-pentylsulfanyl-1,3-benzothiazol-6-yl)sulfonyl]amino]propanoate
CID 90746157
N-benzyl-3-(butan-2-ylsulfamoyl)-N-methylbenzamide
CID 109062895
3-[benzyl(phenyl)sulfamoyl]-N-methoxybenzamide
CID 33098006
benzyl 2-[[3-[methyl(propan-2-yl)sulfamoyl]benzoyl]amino]acetate
CID 26878123

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[benzyl-[3-(dimethylcarbamoyl)phenyl]sulfonylamino]propanoate?
The IUPAC name of methyl (2S)-2-[benzyl-[3-(dimethylcarbamoyl)phenyl]sulfonylamino]propanoate (CID 71905541) is methyl (2S)-2-[benzyl-[3-(dimethylcarbamoyl)phenyl]sulfonylamino]propanoate.
What is the SMILES notation for methyl (2S)-2-[benzyl-[3-(dimethylcarbamoyl)phenyl]sulfonylamino]propanoate?
The canonical SMILES for methyl (2S)-2-[benzyl-[3-(dimethylcarbamoyl)phenyl]sulfonylamino]propanoate is COC(=O)[C@H](C)N(Cc1ccccc1)S(=O)(=O)c1cccc(C(=O)N(C)C)c1.
What is the InChIKey of methyl (2S)-2-[benzyl-[3-(dimethylcarbamoyl)phenyl]sulfonylamino]propanoate?
The InChIKey is HRRYFOQGZIRSSI-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H24N2O5S/c1-15(20(24)27-4)22(14-16-9-6-5-7-10-16)28(25,26)18-12-8-11-17(13-18)19(23)21(2)3/h5-13,15H,14H2,1-4H3/t15-/m0/s1.
What are the key properties of methyl (2S)-2-[benzyl-[3-(dimethylcarbamoyl)phenyl]sulfonylamino]propanoate?
methyl (2S)-2-[benzyl-[3-(dimethylcarbamoyl)phenyl]sulfonylamino]propanoate has a molecular weight of 404.49 g/mol, XLogP of 2.14, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[benzyl-[3-(dimethylcarbamoyl)phenyl]sulfonylamino]propanoate is sourced from PubChem (CID 71905541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).