methyl 2-[[3-(3-oxopiperazin-1-yl)sulfonylbenzoyl]amino]-3-phenylpropanoate

C21H23N3O6S — CID 42946802

IUPACmethyl 2-[[3-(3-oxopiperazin-1-yl)sulfonylbenzoyl]amino]-3-phenylpropanoate
SMILESCOC(=O)C(Cc1ccccc1)NC(=O)c1cccc(S(=O)(=O)N2CCNC(=O)C2)c1
InChIInChI=1S/C21H23N3O6S/c1-30-21(27)18(12-15-6-3-2-4-7-15)23-20(26)16-8-5-9-17(13-16)31(28,29)24-11-10-22-19(25)14-24/h2-9,13,18H,10-12,14H2,1H3,(H,22,25)(H,23,26)
InChIKeyUTKBMCIAPXVRIH-UHFFFAOYSA-N
MW445.50 g/mol
LogP0.32
Rot. Bonds7

About methyl 2-[[3-(3-oxopiperazin-1-yl)sulfonylbenzoyl]amino]-3-phenylpropanoate

methyl 2-[[3-(3-oxopiperazin-1-yl)sulfonylbenzoyl]amino]-3-phenylpropanoate (PubChem CID 42946802) has the molecular formula C21H23N3O6S and a molecular weight of 445.50 g/mol. Its IUPAC name is methyl 2-[[3-(3-oxopiperazin-1-yl)sulfonylbenzoyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl 2-[[3-(3-oxopiperazin-1-yl)sulfonylbenzoyl]amino]-3-phenylpropanoate
PubChem CID42946802
Molecular FormulaC21H23N3O6S
Molecular Weight445.50 g/mol
Exact Mass445.13
IUPAC Namemethyl 2-[[3-(3-oxopiperazin-1-yl)sulfonylbenzoyl]amino]-3-phenylpropanoate
SMILESCOC(=O)C(Cc1ccccc1)NC(=O)c1cccc(S(=O)(=O)N2CCNC(=O)C2)c1
InChIInChI=1S/C21H23N3O6S/c1-30-21(27)18(12-15-6-3-2-4-7-15)23-20(26)16-8-5-9-17(13-16)31(28,29)24-11-10-22-19(25)14-24/h2-9,13,18H,10-12,14H2,1H3,(H,22,25)(H,23,26)
InChIKeyUTKBMCIAPXVRIH-UHFFFAOYSA-N
XLogP0.32
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-[4-(2-methylpropyl)phenyl]ethyl]-3-(3-oxopiperazin-1-yl)sulfonylbenzamide
CID 46556309
N-(3-methylbutan-2-yl)-3-(3-oxopiperazin-1-yl)sulfonylbenzamide
CID 43053331
N-(1-amino-4-methylpentan-2-yl)-3-(3-oxopiperazin-1-yl)sulfonylbenzamide;hydrochloride
CID 119588607
methyl (2R)-2-[[3-(dimethylsulfamoyl)benzoyl]amino]-3-phenylpropanoate
CID 2537053
N-[[2-(methoxymethyl)phenyl]methyl]-3-(3-oxopiperazin-1-yl)sulfonylbenzamide
CID 30855899
N-(2-amino-2-methylpropyl)-3-(3-oxopiperazin-1-yl)sulfonylbenzamide;hydrochloride
CID 119630422
methyl 2-[(4-chloro-3-pyrrolidin-1-ylsulfonylbenzoyl)amino]-3-phenylpropanoate
CID 4807317
3-(3-oxopiperazin-1-yl)sulfonyl-N-[(1-phenylcyclobutyl)methyl]benzamide
CID 55556849
N-[(4-ethoxy-3-methoxyphenyl)methyl]-3-(3-oxopiperazin-1-yl)sulfonylbenzamide
CID 46486198
N-[(2R)-2-(ethylamino)propyl]-3-(3-oxopiperazin-1-yl)sulfonylbenzamide
CID 120653983
4-methoxy-2-[[4-(3-oxopiperazin-1-yl)sulfonylbenzoyl]amino]butanoic acid
CID 120703077
N-(7-methyloctyl)-3-(3-oxopiperazin-1-yl)sulfonylbenzamide
CID 36619157

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-(3-oxopiperazin-1-yl)sulfonylbenzoyl]amino]-3-phenylpropanoate?
The IUPAC name of methyl 2-[[3-(3-oxopiperazin-1-yl)sulfonylbenzoyl]amino]-3-phenylpropanoate (CID 42946802) is methyl 2-[[3-(3-oxopiperazin-1-yl)sulfonylbenzoyl]amino]-3-phenylpropanoate.
What is the SMILES notation for methyl 2-[[3-(3-oxopiperazin-1-yl)sulfonylbenzoyl]amino]-3-phenylpropanoate?
The canonical SMILES for methyl 2-[[3-(3-oxopiperazin-1-yl)sulfonylbenzoyl]amino]-3-phenylpropanoate is COC(=O)C(Cc1ccccc1)NC(=O)c1cccc(S(=O)(=O)N2CCNC(=O)C2)c1.
What is the InChIKey of methyl 2-[[3-(3-oxopiperazin-1-yl)sulfonylbenzoyl]amino]-3-phenylpropanoate?
The InChIKey is UTKBMCIAPXVRIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O6S/c1-30-21(27)18(12-15-6-3-2-4-7-15)23-20(26)16-8-5-9-17(13-16)31(28,29)24-11-10-22-19(25)14-24/h2-9,13,18H,10-12,14H2,1H3,(H,22,25)(H,23,26).
What are the key properties of methyl 2-[[3-(3-oxopiperazin-1-yl)sulfonylbenzoyl]amino]-3-phenylpropanoate?
methyl 2-[[3-(3-oxopiperazin-1-yl)sulfonylbenzoyl]amino]-3-phenylpropanoate has a molecular weight of 445.50 g/mol, XLogP of 0.32, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-(3-oxopiperazin-1-yl)sulfonylbenzoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 42946802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).