methyl 3-[3-[(4-acetylphenyl)sulfonylamino]propanoylamino]-3-(4-chlorophenyl)propanoate

C21H23ClN2O6S — CID 55439601

IUPACmethyl 3-[3-[(4-acetylphenyl)sulfonylamino]propanoylamino]-3-(4-chlorophenyl)propanoate
SMILESCOC(=O)CC(NC(=O)CCNS(=O)(=O)c1ccc(C(C)=O)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C21H23ClN2O6S/c1-14(25)15-5-9-18(10-6-15)31(28,29)23-12-11-20(26)24-19(13-21(27)30-2)16-3-7-17(22)8-4-16/h3-10,19,23H,11-13H2,1-2H3,(H,24,26)
InChIKeyRVXAFNFBMLYZQG-UHFFFAOYSA-N
MW466.94 g/mol
LogP2.63
Rot. Bonds10

About methyl 3-[3-[(4-acetylphenyl)sulfonylamino]propanoylamino]-3-(4-chlorophenyl)propanoate

methyl 3-[3-[(4-acetylphenyl)sulfonylamino]propanoylamino]-3-(4-chlorophenyl)propanoate (PubChem CID 55439601) has the molecular formula C21H23ClN2O6S and a molecular weight of 466.94 g/mol. Its IUPAC name is methyl 3-[3-[(4-acetylphenyl)sulfonylamino]propanoylamino]-3-(4-chlorophenyl)propanoate.

Molecular Properties

Compound Namemethyl 3-[3-[(4-acetylphenyl)sulfonylamino]propanoylamino]-3-(4-chlorophenyl)propanoate
PubChem CID55439601
Molecular FormulaC21H23ClN2O6S
Molecular Weight466.94 g/mol
Exact Mass466.10
IUPAC Namemethyl 3-[3-[(4-acetylphenyl)sulfonylamino]propanoylamino]-3-(4-chlorophenyl)propanoate
SMILESCOC(=O)CC(NC(=O)CCNS(=O)(=O)c1ccc(C(C)=O)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C21H23ClN2O6S/c1-14(25)15-5-9-18(10-6-15)31(28,29)23-12-11-20(26)24-19(13-21(27)30-2)16-3-7-17(22)8-4-16/h3-10,19,23H,11-13H2,1-2H3,(H,24,26)
InChIKeyRVXAFNFBMLYZQG-UHFFFAOYSA-N
XLogP2.63
TPSA118.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.94
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

propan-2-yl 3-[3-[(4-acetylphenyl)sulfonylamino]propanoylamino]-3-(4-methylphenyl)propanoate
CID 46657276
methyl 3-[[2-[(4-acetylphenyl)sulfonyl-methylamino]acetyl]amino]-3-(4-chlorophenyl)propanoate
CID 55533629
methyl 3-[3-[(4-tert-butylphenyl)sulfonylamino]propanoylamino]-3-(4-methylphenyl)propanoate
CID 55440320
methyl 3-[3-[(4-bromophenyl)sulfonylamino]propanoylamino]-3-phenylpropanoate
CID 46657423
methyl 3-[3-[(4-tert-butylphenyl)sulfonylamino]propanoylamino]-3-phenylpropanoate
CID 24554440
methyl 3-(4-chlorophenyl)-3-[[4-(propan-2-ylsulfamoyl)benzoyl]amino]propanoate
CID 55439645
(4-chlorophenyl)methyl 3-[(4-acetylphenyl)sulfonylamino]propanoate
CID 7725647
3-[(4-chlorophenyl)sulfonylamino]-N-pentan-3-ylpropanamide
CID 17225690
3-[(4-chlorophenyl)sulfonylamino]-N-[(1S)-2-(dimethylamino)-1-phenylethyl]propanamide
CID 8937587
methyl (3S)-3-acetamido-3-(4-chlorophenyl)propanoate
CID 11391194
3-[(4-acetylphenyl)sulfonylamino]-N-[(1S,2R)-1-(4-fluorophenyl)-1-methoxypropan-2-yl]propanamide
CID 97255673
methyl 3-(4-chlorophenyl)-3-[[2-(4-chlorophenyl)acetyl]amino]propanoate
CID 60520015

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[(4-acetylphenyl)sulfonylamino]propanoylamino]-3-(4-chlorophenyl)propanoate?
The IUPAC name of methyl 3-[3-[(4-acetylphenyl)sulfonylamino]propanoylamino]-3-(4-chlorophenyl)propanoate (CID 55439601) is methyl 3-[3-[(4-acetylphenyl)sulfonylamino]propanoylamino]-3-(4-chlorophenyl)propanoate.
What is the SMILES notation for methyl 3-[3-[(4-acetylphenyl)sulfonylamino]propanoylamino]-3-(4-chlorophenyl)propanoate?
The canonical SMILES for methyl 3-[3-[(4-acetylphenyl)sulfonylamino]propanoylamino]-3-(4-chlorophenyl)propanoate is COC(=O)CC(NC(=O)CCNS(=O)(=O)c1ccc(C(C)=O)cc1)c1ccc(Cl)cc1.
What is the InChIKey of methyl 3-[3-[(4-acetylphenyl)sulfonylamino]propanoylamino]-3-(4-chlorophenyl)propanoate?
The InChIKey is RVXAFNFBMLYZQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O6S/c1-14(25)15-5-9-18(10-6-15)31(28,29)23-12-11-20(26)24-19(13-21(27)30-2)16-3-7-17(22)8-4-16/h3-10,19,23H,11-13H2,1-2H3,(H,24,26).
What are the key properties of methyl 3-[3-[(4-acetylphenyl)sulfonylamino]propanoylamino]-3-(4-chlorophenyl)propanoate?
methyl 3-[3-[(4-acetylphenyl)sulfonylamino]propanoylamino]-3-(4-chlorophenyl)propanoate has a molecular weight of 466.94 g/mol, XLogP of 2.63, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[(4-acetylphenyl)sulfonylamino]propanoylamino]-3-(4-chlorophenyl)propanoate is sourced from PubChem (CID 55439601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).