N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[2-(methanesulfonamido)acetyl]pyrrolidine-2-carboxamide;(4-chlorophenyl)methanol;4-ethylpiperidine

C30H45Cl2N5O5S — CID 143722409

About N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[2-(methanesulfonamido)acetyl]pyrrolidine-2-carboxamide;(4-chlorophenyl)methanol;4-ethylpiperidine

N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[2-(methanesulfonamido)acetyl]pyrrolidine-2-carboxamide;(4-chlorophenyl)methanol;4-ethylpiperidine (PubChem CID 143722409) has the molecular formula C30H45Cl2N5O5S and a molecular weight of 658.69 g/mol. Its IUPAC name is N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[2-(methanesulfonamido)acetyl]pyrrolidine-2-carboxamide;(4-chlorophenyl)methanol;4-ethylpiperidine.

Molecular Properties

• Compound Name: N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[2-(methanesulfonamido)acetyl]pyrrolidine-2-carboxamide;(4-chlorophenyl)methanol;4-ethylpiperidine
• PubChem CID: 143722409
• Molecular Formula: C30H45Cl2N5O5S
• Molecular Weight: 658.69 g/mol
• Exact Mass: 657.25
• IUPAC Name: N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[2-(methanesulfonamido)acetyl]pyrrolidine-2-carboxamide;(4-chlorophenyl)methanol;4-ethylpiperidine
• SMILES: CCC1CCNCC1.CS(=O)(=O)NCC(=O)N1CCCC1C(=O)NCc1cc(Cl)ccc1CN.OCc1ccc(Cl)cc1
• InChI: InChI=1S/C16H23ClN4O4S.C7H7ClO.C7H15N/c1-26(24,25)20-10-15(22)21-6-2-3-14(21)16(23)19-9-12-7-13(17)5-4-11(12)8-18;8-7-3-1-6(5-9)2-4-7;1-2-7-3-5-8-6-4-7/h4-5,7,14,20H,2-3,6,8-10,18H2,1H3,(H,19,23);1-4,9H,5H2;7-8H,2-6H2,1H3
• InChIKey: AGQZODDBIBAUHR-UHFFFAOYSA-N
• XLogP: 3.18
• TPSA: 153.86 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	658.69
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[2-(methanesulfonamido)acetyl]pyrrolidine-2-carboxamide;(4-chlorophenyl)methanol;4-ethylpiperidine?

The IUPAC name of N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[2-(methanesulfonamido)acetyl]pyrrolidine-2-carboxamide;(4-chlorophenyl)methanol;4-ethylpiperidine (CID 143722409) is N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[2-(methanesulfonamido)acetyl]pyrrolidine-2-carboxamide;(4-chlorophenyl)methanol;4-ethylpiperidine.

What is the SMILES notation for N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[2-(methanesulfonamido)acetyl]pyrrolidine-2-carboxamide;(4-chlorophenyl)methanol;4-ethylpiperidine?

The canonical SMILES for N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[2-(methanesulfonamido)acetyl]pyrrolidine-2-carboxamide;(4-chlorophenyl)methanol;4-ethylpiperidine is CCC1CCNCC1.CS(=O)(=O)NCC(=O)N1CCCC1C(=O)NCc1cc(Cl)ccc1CN.OCc1ccc(Cl)cc1.

What is the InChIKey of N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[2-(methanesulfonamido)acetyl]pyrrolidine-2-carboxamide;(4-chlorophenyl)methanol;4-ethylpiperidine?

The InChIKey is AGQZODDBIBAUHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN4O4S.C7H7ClO.C7H15N/c1-26(24,25)20-10-15(22)21-6-2-3-14(21)16(23)19-9-12-7-13(17)5-4-11(12)8-18;8-7-3-1-6(5-9)2-4-7;1-2-7-3-5-8-6-4-7/h4-5,7,14,20H,2-3,6,8-10,18H2,1H3,(H,19,23);1-4,9H,5H2;7-8H,2-6H2,1H3.

What are the key properties of N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[2-(methanesulfonamido)acetyl]pyrrolidine-2-carboxamide;(4-chlorophenyl)methanol;4-ethylpiperidine?

N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[2-(methanesulfonamido)acetyl]pyrrolidine-2-carboxamide;(4-chlorophenyl)methanol;4-ethylpiperidine has a molecular weight of 658.69 g/mol, XLogP of 3.18, 9 rotatable bonds, 5 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-(methanesulfonamido)acetyl]pyrrolidine-2-carboxamide;(4-chlorophenyl)methanol;4-ethylpiperidine is sourced from PubChem (CID 143722409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).