2-[3-aminopropyl(2-phenylethyl)amino]-N-[(4-fluorophenyl)methyl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide

C28H35FN4O3S — CID 146171281

IUPAC2-[3-aminopropyl(2-phenylethyl)amino]-N-[(4-fluorophenyl)methyl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
SMILESNCCCN(CCc1ccccc1)CC(=O)N(CCc1ccc(S(N)(=O)=O)cc1)Cc1ccc(F)cc1
InChIInChI=1S/C28H35FN4O3S/c29-26-11-7-25(8-12-26)21-33(20-16-24-9-13-27(14-10-24)37(31,35)36)28(34)22-32(18-4-17-30)19-15-23-5-2-1-3-6-23/h1-3,5-14H,4,15-22,30H2,(H2,31,35,36)
InChIKeyPTOFZDQATQXAPS-UHFFFAOYSA-N
MW526.68 g/mol
LogP2.94
Rot. Bonds14

About 2-[3-aminopropyl(2-phenylethyl)amino]-N-[(4-fluorophenyl)methyl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide

2-[3-aminopropyl(2-phenylethyl)amino]-N-[(4-fluorophenyl)methyl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide (PubChem CID 146171281) has the molecular formula C28H35FN4O3S and a molecular weight of 526.68 g/mol. Its IUPAC name is 2-[3-aminopropyl(2-phenylethyl)amino]-N-[(4-fluorophenyl)methyl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[3-aminopropyl(2-phenylethyl)amino]-N-[(4-fluorophenyl)methyl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
PubChem CID146171281
Molecular FormulaC28H35FN4O3S
Molecular Weight526.68 g/mol
Exact Mass526.24
IUPAC Name2-[3-aminopropyl(2-phenylethyl)amino]-N-[(4-fluorophenyl)methyl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
SMILESNCCCN(CCc1ccccc1)CC(=O)N(CCc1ccc(S(N)(=O)=O)cc1)Cc1ccc(F)cc1
InChIInChI=1S/C28H35FN4O3S/c29-26-11-7-25(8-12-26)21-33(20-16-24-9-13-27(14-10-24)37(31,35)36)28(34)22-32(18-4-17-30)19-15-23-5-2-1-3-6-23/h1-3,5-14H,4,15-22,30H2,(H2,31,35,36)
InChIKeyPTOFZDQATQXAPS-UHFFFAOYSA-N
XLogP2.94
TPSA109.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.68
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-aminopropyl(2-phenylethyl)amino]-N-[(4-fluorophenyl)methyl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide?
The IUPAC name of 2-[3-aminopropyl(2-phenylethyl)amino]-N-[(4-fluorophenyl)methyl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide (CID 146171281) is 2-[3-aminopropyl(2-phenylethyl)amino]-N-[(4-fluorophenyl)methyl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide.
What is the SMILES notation for 2-[3-aminopropyl(2-phenylethyl)amino]-N-[(4-fluorophenyl)methyl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide?
The canonical SMILES for 2-[3-aminopropyl(2-phenylethyl)amino]-N-[(4-fluorophenyl)methyl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide is NCCCN(CCc1ccccc1)CC(=O)N(CCc1ccc(S(N)(=O)=O)cc1)Cc1ccc(F)cc1.
What is the InChIKey of 2-[3-aminopropyl(2-phenylethyl)amino]-N-[(4-fluorophenyl)methyl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide?
The InChIKey is PTOFZDQATQXAPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35FN4O3S/c29-26-11-7-25(8-12-26)21-33(20-16-24-9-13-27(14-10-24)37(31,35)36)28(34)22-32(18-4-17-30)19-15-23-5-2-1-3-6-23/h1-3,5-14H,4,15-22,30H2,(H2,31,35,36).
What are the key properties of 2-[3-aminopropyl(2-phenylethyl)amino]-N-[(4-fluorophenyl)methyl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide?
2-[3-aminopropyl(2-phenylethyl)amino]-N-[(4-fluorophenyl)methyl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide has a molecular weight of 526.68 g/mol, XLogP of 2.94, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-aminopropyl(2-phenylethyl)amino]-N-[(4-fluorophenyl)methyl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide is sourced from PubChem (CID 146171281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).