propan-2-yl 3-(2-chlorophenyl)-3-[[3-(ethylsulfonylamino)benzoyl]amino]propanoate

C21H25ClN2O5S — CID 24672222

IUPACpropan-2-yl 3-(2-chlorophenyl)-3-[[3-(ethylsulfonylamino)benzoyl]amino]propanoate
SMILESCCS(=O)(=O)Nc1cccc(C(=O)NC(CC(=O)OC(C)C)c2ccccc2Cl)c1
InChIInChI=1S/C21H25ClN2O5S/c1-4-30(27,28)24-16-9-7-8-15(12-16)21(26)23-19(13-20(25)29-14(2)3)17-10-5-6-11-18(17)22/h5-12,14,19,24H,4,13H2,1-3H3,(H,23,26)
InChIKeyOHPRHWPRMXYZBN-UHFFFAOYSA-N
MW452.96 g/mol
LogP3.91
Rot. Bonds9

About propan-2-yl 3-(2-chlorophenyl)-3-[[3-(ethylsulfonylamino)benzoyl]amino]propanoate

propan-2-yl 3-(2-chlorophenyl)-3-[[3-(ethylsulfonylamino)benzoyl]amino]propanoate (PubChem CID 24672222) has the molecular formula C21H25ClN2O5S and a molecular weight of 452.96 g/mol. Its IUPAC name is propan-2-yl 3-(2-chlorophenyl)-3-[[3-(ethylsulfonylamino)benzoyl]amino]propanoate.

Molecular Properties

Compound Namepropan-2-yl 3-(2-chlorophenyl)-3-[[3-(ethylsulfonylamino)benzoyl]amino]propanoate
PubChem CID24672222
Molecular FormulaC21H25ClN2O5S
Molecular Weight452.96 g/mol
Exact Mass452.12
IUPAC Namepropan-2-yl 3-(2-chlorophenyl)-3-[[3-(ethylsulfonylamino)benzoyl]amino]propanoate
SMILESCCS(=O)(=O)Nc1cccc(C(=O)NC(CC(=O)OC(C)C)c2ccccc2Cl)c1
InChIInChI=1S/C21H25ClN2O5S/c1-4-30(27,28)24-16-9-7-8-15(12-16)21(26)23-19(13-20(25)29-14(2)3)17-10-5-6-11-18(17)22/h5-12,14,19,24H,4,13H2,1-3H3,(H,23,26)
InChIKeyOHPRHWPRMXYZBN-UHFFFAOYSA-N
XLogP3.91
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.96
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

propan-2-yl 3-(3-benzamidobutanoylamino)-3-(2-chlorophenyl)propanoate
CID 24516297
propan-2-yl (3R)-3-(2-chlorophenyl)-3-(3-methylbutanoylamino)propanoate
CID 51926264
ethyl 3-(2-chlorophenyl)-3-[(3-methylbenzoyl)amino]propanoate
CID 5164713
propan-2-yl 3-(2-chlorophenyl)-3-[(2,3,4,5-tetrafluorobenzoyl)amino]propanoate
CID 43038135
N-(2-chlorophenyl)-3-(ethylsulfonylamino)benzamide
CID 36705442
propan-2-yl 3-(2-chlorophenyl)-3-[(2,5-dimethylfuran-3-carbonyl)amino]propanoate
CID 18274407
methyl 3-(2-chlorophenyl)-3-[(3-cyanobenzoyl)amino]propanoate
CID 51256847
propan-2-yl 3-(2-chlorophenyl)-3-[3-(2,5-dioxopyrrolidin-1-yl)propanoylamino]propanoate
CID 24554392
propan-2-yl 3-(2-chlorophenyl)-3-[[2-(3-ethyl-2-oxobenzimidazol-1-yl)acetyl]amino]propanoate
CID 16574612
methyl (2R)-2-[[3-(ethylsulfonylamino)benzoyl]amino]-3-phenylpropanoate
CID 25342310
propan-2-yl 3-[(3-acetamido-3-phenylpropanoyl)amino]-3-(2-chlorophenyl)propanoate
CID 24516279
propan-2-yl 3-[(5-acetamidothiophene-2-carbonyl)amino]-3-(2-chlorophenyl)propanoate
CID 24575025

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-(2-chlorophenyl)-3-[[3-(ethylsulfonylamino)benzoyl]amino]propanoate?
The IUPAC name of propan-2-yl 3-(2-chlorophenyl)-3-[[3-(ethylsulfonylamino)benzoyl]amino]propanoate (CID 24672222) is propan-2-yl 3-(2-chlorophenyl)-3-[[3-(ethylsulfonylamino)benzoyl]amino]propanoate.
What is the SMILES notation for propan-2-yl 3-(2-chlorophenyl)-3-[[3-(ethylsulfonylamino)benzoyl]amino]propanoate?
The canonical SMILES for propan-2-yl 3-(2-chlorophenyl)-3-[[3-(ethylsulfonylamino)benzoyl]amino]propanoate is CCS(=O)(=O)Nc1cccc(C(=O)NC(CC(=O)OC(C)C)c2ccccc2Cl)c1.
What is the InChIKey of propan-2-yl 3-(2-chlorophenyl)-3-[[3-(ethylsulfonylamino)benzoyl]amino]propanoate?
The InChIKey is OHPRHWPRMXYZBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN2O5S/c1-4-30(27,28)24-16-9-7-8-15(12-16)21(26)23-19(13-20(25)29-14(2)3)17-10-5-6-11-18(17)22/h5-12,14,19,24H,4,13H2,1-3H3,(H,23,26).
What are the key properties of propan-2-yl 3-(2-chlorophenyl)-3-[[3-(ethylsulfonylamino)benzoyl]amino]propanoate?
propan-2-yl 3-(2-chlorophenyl)-3-[[3-(ethylsulfonylamino)benzoyl]amino]propanoate has a molecular weight of 452.96 g/mol, XLogP of 3.91, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-(2-chlorophenyl)-3-[[3-(ethylsulfonylamino)benzoyl]amino]propanoate is sourced from PubChem (CID 24672222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).