N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[2-(benzylsulfonylamino)-4-morpholin-4-yl-4-oxobutanoyl]piperidine-2-carboxamide

C29H38ClN5O6S — CID 76554127

About N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[2-(benzylsulfonylamino)-4-morpholin-4-yl-4-oxobutanoyl]piperidine-2-carboxamide

N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[2-(benzylsulfonylamino)-4-morpholin-4-yl-4-oxobutanoyl]piperidine-2-carboxamide (PubChem CID 76554127) has the molecular formula C29H38ClN5O6S and a molecular weight of 620.17 g/mol. Its IUPAC name is N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[2-(benzylsulfonylamino)-4-morpholin-4-yl-4-oxobutanoyl]piperidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[2-(benzylsulfonylamino)-4-morpholin-4-yl-4-oxobutanoyl]piperidine-2-carboxamide
• PubChem CID: 76554127
• Molecular Formula: C29H38ClN5O6S
• Molecular Weight: 620.17 g/mol
• Exact Mass: 619.22
• IUPAC Name: N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[2-(benzylsulfonylamino)-4-morpholin-4-yl-4-oxobutanoyl]piperidine-2-carboxamide
• SMILES: NCc1ccc(Cl)cc1CNC(=O)C1CCCCN1C(=O)C(CC(=O)N1CCOCC1)NS(=O)(=O)Cc1ccccc1
• InChI: InChI=1S/C29H38ClN5O6S/c30-24-10-9-22(18-31)23(16-24)19-32-28(37)26-8-4-5-11-35(26)29(38)25(17-27(36)34-12-14-41-15-13-34)33-42(39,40)20-21-6-2-1-3-7-21/h1-3,6-7,9-10,16,25-26,33H,4-5,8,11-15,17-20,31H2,(H,32,37)
• InChIKey: YXHRJRHPKMSGDO-UHFFFAOYSA-N
• XLogP: 1.53
• TPSA: 151.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	620.17
LogP ≤ 5	1.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[2-(benzylsulfonylamino)-4-morpholin-4-yl-4-oxobutanoyl]piperidine-2-carboxamide?

The IUPAC name of N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[2-(benzylsulfonylamino)-4-morpholin-4-yl-4-oxobutanoyl]piperidine-2-carboxamide (CID 76554127) is N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[2-(benzylsulfonylamino)-4-morpholin-4-yl-4-oxobutanoyl]piperidine-2-carboxamide.

What is the SMILES notation for N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[2-(benzylsulfonylamino)-4-morpholin-4-yl-4-oxobutanoyl]piperidine-2-carboxamide?

The canonical SMILES for N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[2-(benzylsulfonylamino)-4-morpholin-4-yl-4-oxobutanoyl]piperidine-2-carboxamide is NCc1ccc(Cl)cc1CNC(=O)C1CCCCN1C(=O)C(CC(=O)N1CCOCC1)NS(=O)(=O)Cc1ccccc1.

What is the InChIKey of N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[2-(benzylsulfonylamino)-4-morpholin-4-yl-4-oxobutanoyl]piperidine-2-carboxamide?

The InChIKey is YXHRJRHPKMSGDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38ClN5O6S/c30-24-10-9-22(18-31)23(16-24)19-32-28(37)26-8-4-5-11-35(26)29(38)25(17-27(36)34-12-14-41-15-13-34)33-42(39,40)20-21-6-2-1-3-7-21/h1-3,6-7,9-10,16,25-26,33H,4-5,8,11-15,17-20,31H2,(H,32,37).

What are the key properties of N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[2-(benzylsulfonylamino)-4-morpholin-4-yl-4-oxobutanoyl]piperidine-2-carboxamide?

N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[2-(benzylsulfonylamino)-4-morpholin-4-yl-4-oxobutanoyl]piperidine-2-carboxamide has a molecular weight of 620.17 g/mol, XLogP of 1.53, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[2-(benzylsulfonylamino)-4-morpholin-4-yl-4-oxobutanoyl]piperidine-2-carboxamide is sourced from PubChem (CID 76554127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).