methyl 3-[[2-[(4-acetylphenyl)sulfonyl-methylamino]acetyl]amino]-3-(4-chlorophenyl)propanoate

C21H23ClN2O6S — CID 55533629

IUPACmethyl 3-[[2-[(4-acetylphenyl)sulfonyl-methylamino]acetyl]amino]-3-(4-chlorophenyl)propanoate
SMILESCOC(=O)CC(NC(=O)CN(C)S(=O)(=O)c1ccc(C(C)=O)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C21H23ClN2O6S/c1-14(25)15-6-10-18(11-7-15)31(28,29)24(2)13-20(26)23-19(12-21(27)30-3)16-4-8-17(22)9-5-16/h4-11,19H,12-13H2,1-3H3,(H,23,26)
InChIKeyPQIGUVMTJGDYCK-UHFFFAOYSA-N
MW466.94 g/mol
LogP2.58
Rot. Bonds9

About methyl 3-[[2-[(4-acetylphenyl)sulfonyl-methylamino]acetyl]amino]-3-(4-chlorophenyl)propanoate

methyl 3-[[2-[(4-acetylphenyl)sulfonyl-methylamino]acetyl]amino]-3-(4-chlorophenyl)propanoate (PubChem CID 55533629) has the molecular formula C21H23ClN2O6S and a molecular weight of 466.94 g/mol. Its IUPAC name is methyl 3-[[2-[(4-acetylphenyl)sulfonyl-methylamino]acetyl]amino]-3-(4-chlorophenyl)propanoate.

Molecular Properties

Compound Namemethyl 3-[[2-[(4-acetylphenyl)sulfonyl-methylamino]acetyl]amino]-3-(4-chlorophenyl)propanoate
PubChem CID55533629
Molecular FormulaC21H23ClN2O6S
Molecular Weight466.94 g/mol
Exact Mass466.10
IUPAC Namemethyl 3-[[2-[(4-acetylphenyl)sulfonyl-methylamino]acetyl]amino]-3-(4-chlorophenyl)propanoate
SMILESCOC(=O)CC(NC(=O)CN(C)S(=O)(=O)c1ccc(C(C)=O)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C21H23ClN2O6S/c1-14(25)15-6-10-18(11-7-15)31(28,29)24(2)13-20(26)23-19(12-21(27)30-3)16-4-8-17(22)9-5-16/h4-11,19H,12-13H2,1-3H3,(H,23,26)
InChIKeyPQIGUVMTJGDYCK-UHFFFAOYSA-N
XLogP2.58
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.94
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-(4-chlorophenyl)-3-[[2-[methyl(methylsulfonyl)amino]acetyl]amino]propanoate
CID 55608334
methyl 3-(4-chlorophenyl)-3-[[4-[methoxy(methyl)sulfamoyl]benzoyl]amino]propanoate
CID 55439607
methyl 3-[3-[(4-acetylphenyl)sulfonylamino]propanoylamino]-3-(4-chlorophenyl)propanoate
CID 55439601
2-[(4-chlorophenyl)sulfonyl-methylamino]-N-[(1S)-1-(4-methylsulfonylphenyl)propyl]acetamide
CID 100526151
methyl 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate
CID 3685152
ethyl 3-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]amino]-3-(3-methoxyphenyl)propanoate
CID 55878086
2-[(4-chlorophenyl)sulfonyl-methylamino]-N-propan-2-ylacetamide
CID 7370786
methyl (3S)-3-acetamido-3-(4-chlorophenyl)propanoate
CID 11391194
methyl 3-(4-chlorophenyl)-3-[[2-(4-chlorophenyl)acetyl]amino]propanoate
CID 60520015
N-[(1S)-1-(4-bromophenyl)ethyl]-2-[(4-chlorophenyl)sulfonyl-methylamino]acetamide
CID 26714215
N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)sulfonyl-methylamino]acetamide
CID 2583856
methyl 3-(4-chlorophenyl)-3-[[4-(propan-2-ylsulfamoyl)benzoyl]amino]propanoate
CID 55439645

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[(4-acetylphenyl)sulfonyl-methylamino]acetyl]amino]-3-(4-chlorophenyl)propanoate?
The IUPAC name of methyl 3-[[2-[(4-acetylphenyl)sulfonyl-methylamino]acetyl]amino]-3-(4-chlorophenyl)propanoate (CID 55533629) is methyl 3-[[2-[(4-acetylphenyl)sulfonyl-methylamino]acetyl]amino]-3-(4-chlorophenyl)propanoate.
What is the SMILES notation for methyl 3-[[2-[(4-acetylphenyl)sulfonyl-methylamino]acetyl]amino]-3-(4-chlorophenyl)propanoate?
The canonical SMILES for methyl 3-[[2-[(4-acetylphenyl)sulfonyl-methylamino]acetyl]amino]-3-(4-chlorophenyl)propanoate is COC(=O)CC(NC(=O)CN(C)S(=O)(=O)c1ccc(C(C)=O)cc1)c1ccc(Cl)cc1.
What is the InChIKey of methyl 3-[[2-[(4-acetylphenyl)sulfonyl-methylamino]acetyl]amino]-3-(4-chlorophenyl)propanoate?
The InChIKey is PQIGUVMTJGDYCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O6S/c1-14(25)15-6-10-18(11-7-15)31(28,29)24(2)13-20(26)23-19(12-21(27)30-3)16-4-8-17(22)9-5-16/h4-11,19H,12-13H2,1-3H3,(H,23,26).
What are the key properties of methyl 3-[[2-[(4-acetylphenyl)sulfonyl-methylamino]acetyl]amino]-3-(4-chlorophenyl)propanoate?
methyl 3-[[2-[(4-acetylphenyl)sulfonyl-methylamino]acetyl]amino]-3-(4-chlorophenyl)propanoate has a molecular weight of 466.94 g/mol, XLogP of 2.58, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[(4-acetylphenyl)sulfonyl-methylamino]acetyl]amino]-3-(4-chlorophenyl)propanoate is sourced from PubChem (CID 55533629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).