methyl 3-[[3-(4-acetylpiperazin-1-yl)sulfonylbenzoyl]-benzylamino]propanoate

C24H29N3O6S — CID 55514492

IUPACmethyl 3-[[3-(4-acetylpiperazin-1-yl)sulfonylbenzoyl]-benzylamino]propanoate
SMILESCOC(=O)CCN(Cc1ccccc1)C(=O)c1cccc(S(=O)(=O)N2CCN(C(C)=O)CC2)c1
InChIInChI=1S/C24H29N3O6S/c1-19(28)25-13-15-27(16-14-25)34(31,32)22-10-6-9-21(17-22)24(30)26(12-11-23(29)33-2)18-20-7-4-3-5-8-20/h3-10,17H,11-16,18H2,1-2H3
InChIKeyHOWUYBWQIINEAM-UHFFFAOYSA-N
MW487.58 g/mol
LogP1.74
Rot. Bonds8

About methyl 3-[[3-(4-acetylpiperazin-1-yl)sulfonylbenzoyl]-benzylamino]propanoate

methyl 3-[[3-(4-acetylpiperazin-1-yl)sulfonylbenzoyl]-benzylamino]propanoate (PubChem CID 55514492) has the molecular formula C24H29N3O6S and a molecular weight of 487.58 g/mol. Its IUPAC name is methyl 3-[[3-(4-acetylpiperazin-1-yl)sulfonylbenzoyl]-benzylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[3-(4-acetylpiperazin-1-yl)sulfonylbenzoyl]-benzylamino]propanoate
PubChem CID55514492
Molecular FormulaC24H29N3O6S
Molecular Weight487.58 g/mol
Exact Mass487.18
IUPAC Namemethyl 3-[[3-(4-acetylpiperazin-1-yl)sulfonylbenzoyl]-benzylamino]propanoate
SMILESCOC(=O)CCN(Cc1ccccc1)C(=O)c1cccc(S(=O)(=O)N2CCN(C(C)=O)CC2)c1
InChIInChI=1S/C24H29N3O6S/c1-19(28)25-13-15-27(16-14-25)34(31,32)22-10-6-9-21(17-22)24(30)26(12-11-23(29)33-2)18-20-7-4-3-5-8-20/h3-10,17H,11-16,18H2,1-2H3
InChIKeyHOWUYBWQIINEAM-UHFFFAOYSA-N
XLogP1.74
TPSA104.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.58
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(4-acetylpiperazin-1-yl)sulfonyl-N-benzyl-N-ethylbenzamide
CID 19257293
methyl 3-[benzyl-[3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]amino]propanoate
CID 55512994
N-benzyl-N-(2-methoxyethyl)-3-morpholin-4-ylsulfonylbenzamide
CID 9094422
methyl 3-[benzyl-[3-[methoxy(methyl)sulfamoyl]benzoyl]amino]propanoate
CID 55512838
N-benzyl-N-(2-phenylethyl)-3-piperidin-1-ylsulfonylbenzamide
CID 24980279
3-(4-acetylpiperazin-1-yl)sulfonyl-N-benzylbenzamide
CID 7945609
2-[[3-(4-acetylpiperazin-1-yl)sulfonylbenzoyl]-methylamino]acetic acid
CID 119346189
N-benzyl-N-cyclopropyl-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 55549426
3-(4-acetylpiperazin-1-yl)sulfonyl-N-[2-(dimethylamino)ethyl]benzamide
CID 19257278
N-benzyl-3-(4-benzylpiperazin-1-yl)sulfonyl-N-methylbenzamide
CID 39230100
methyl 3-[benzyl-[4-methoxy-3-(methylsulfamoyl)benzoyl]amino]propanoate
CID 55513170
N-benzyl-3-(3-oxopiperazin-1-yl)sulfonyl-N-(2-phenylethyl)benzamide
CID 38357882

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[3-(4-acetylpiperazin-1-yl)sulfonylbenzoyl]-benzylamino]propanoate?
The IUPAC name of methyl 3-[[3-(4-acetylpiperazin-1-yl)sulfonylbenzoyl]-benzylamino]propanoate (CID 55514492) is methyl 3-[[3-(4-acetylpiperazin-1-yl)sulfonylbenzoyl]-benzylamino]propanoate.
What is the SMILES notation for methyl 3-[[3-(4-acetylpiperazin-1-yl)sulfonylbenzoyl]-benzylamino]propanoate?
The canonical SMILES for methyl 3-[[3-(4-acetylpiperazin-1-yl)sulfonylbenzoyl]-benzylamino]propanoate is COC(=O)CCN(Cc1ccccc1)C(=O)c1cccc(S(=O)(=O)N2CCN(C(C)=O)CC2)c1.
What is the InChIKey of methyl 3-[[3-(4-acetylpiperazin-1-yl)sulfonylbenzoyl]-benzylamino]propanoate?
The InChIKey is HOWUYBWQIINEAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O6S/c1-19(28)25-13-15-27(16-14-25)34(31,32)22-10-6-9-21(17-22)24(30)26(12-11-23(29)33-2)18-20-7-4-3-5-8-20/h3-10,17H,11-16,18H2,1-2H3.
What are the key properties of methyl 3-[[3-(4-acetylpiperazin-1-yl)sulfonylbenzoyl]-benzylamino]propanoate?
methyl 3-[[3-(4-acetylpiperazin-1-yl)sulfonylbenzoyl]-benzylamino]propanoate has a molecular weight of 487.58 g/mol, XLogP of 1.74, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[3-(4-acetylpiperazin-1-yl)sulfonylbenzoyl]-benzylamino]propanoate is sourced from PubChem (CID 55514492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).