1-[(2-aminoacetyl)-benzylsulfamoyl]-4-benzyl-N-[2-(4-ethylphenyl)ethyl]piperidine-4-carboxamide

C32H40N4O4S — CID 59813901

IUPAC1-[(2-aminoacetyl)-benzylsulfamoyl]-4-benzyl-N-[2-(4-ethylphenyl)ethyl]piperidine-4-carboxamide
SMILESCCc1ccc(CCNC(=O)C2(Cc3ccccc3)CCN(S(=O)(=O)N(Cc3ccccc3)C(=O)CN)CC2)cc1
InChIInChI=1S/C32H40N4O4S/c1-2-26-13-15-27(16-14-26)17-20-34-31(38)32(23-28-9-5-3-6-10-28)18-21-35(22-19-32)41(39,40)36(30(37)24-33)25-29-11-7-4-8-12-29/h3-16H,2,17-25,33H2,1H3,(H,34,38)
InChIKeyVZTBDXYRTKGMIU-UHFFFAOYSA-N
MW576.76 g/mol
LogP3.46
Rot. Bonds12

About 1-[(2-aminoacetyl)-benzylsulfamoyl]-4-benzyl-N-[2-(4-ethylphenyl)ethyl]piperidine-4-carboxamide

1-[(2-aminoacetyl)-benzylsulfamoyl]-4-benzyl-N-[2-(4-ethylphenyl)ethyl]piperidine-4-carboxamide (PubChem CID 59813901) has the molecular formula C32H40N4O4S and a molecular weight of 576.76 g/mol. Its IUPAC name is 1-[(2-aminoacetyl)-benzylsulfamoyl]-4-benzyl-N-[2-(4-ethylphenyl)ethyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[(2-aminoacetyl)-benzylsulfamoyl]-4-benzyl-N-[2-(4-ethylphenyl)ethyl]piperidine-4-carboxamide
PubChem CID59813901
Molecular FormulaC32H40N4O4S
Molecular Weight576.76 g/mol
Exact Mass576.28
IUPAC Name1-[(2-aminoacetyl)-benzylsulfamoyl]-4-benzyl-N-[2-(4-ethylphenyl)ethyl]piperidine-4-carboxamide
SMILESCCc1ccc(CCNC(=O)C2(Cc3ccccc3)CCN(S(=O)(=O)N(Cc3ccccc3)C(=O)CN)CC2)cc1
InChIInChI=1S/C32H40N4O4S/c1-2-26-13-15-27(16-14-26)17-20-34-31(38)32(23-28-9-5-3-6-10-28)18-21-35(22-19-32)41(39,40)36(30(37)24-33)25-29-11-7-4-8-12-29/h3-16H,2,17-25,33H2,1H3,(H,34,38)
InChIKeyVZTBDXYRTKGMIU-UHFFFAOYSA-N
XLogP3.46
TPSA112.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.76
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-aminoacetyl)-benzylsulfamoyl]-4-benzyl-N-[2-(4-ethylphenyl)ethyl]piperidine-4-carboxamide?
The IUPAC name of 1-[(2-aminoacetyl)-benzylsulfamoyl]-4-benzyl-N-[2-(4-ethylphenyl)ethyl]piperidine-4-carboxamide (CID 59813901) is 1-[(2-aminoacetyl)-benzylsulfamoyl]-4-benzyl-N-[2-(4-ethylphenyl)ethyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[(2-aminoacetyl)-benzylsulfamoyl]-4-benzyl-N-[2-(4-ethylphenyl)ethyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[(2-aminoacetyl)-benzylsulfamoyl]-4-benzyl-N-[2-(4-ethylphenyl)ethyl]piperidine-4-carboxamide is CCc1ccc(CCNC(=O)C2(Cc3ccccc3)CCN(S(=O)(=O)N(Cc3ccccc3)C(=O)CN)CC2)cc1.
What is the InChIKey of 1-[(2-aminoacetyl)-benzylsulfamoyl]-4-benzyl-N-[2-(4-ethylphenyl)ethyl]piperidine-4-carboxamide?
The InChIKey is VZTBDXYRTKGMIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N4O4S/c1-2-26-13-15-27(16-14-26)17-20-34-31(38)32(23-28-9-5-3-6-10-28)18-21-35(22-19-32)41(39,40)36(30(37)24-33)25-29-11-7-4-8-12-29/h3-16H,2,17-25,33H2,1H3,(H,34,38).
What are the key properties of 1-[(2-aminoacetyl)-benzylsulfamoyl]-4-benzyl-N-[2-(4-ethylphenyl)ethyl]piperidine-4-carboxamide?
1-[(2-aminoacetyl)-benzylsulfamoyl]-4-benzyl-N-[2-(4-ethylphenyl)ethyl]piperidine-4-carboxamide has a molecular weight of 576.76 g/mol, XLogP of 3.46, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-aminoacetyl)-benzylsulfamoyl]-4-benzyl-N-[2-(4-ethylphenyl)ethyl]piperidine-4-carboxamide is sourced from PubChem (CID 59813901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).