N-[1-[(3-fluorophenyl)methyl]-7-[3-(propylsulfonylamino)propyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetamide

C25H33FN2O3S — CID 57471362

IUPACN-[1-[(3-fluorophenyl)methyl]-7-[3-(propylsulfonylamino)propyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetamide
SMILESCCCS(=O)(=O)NCCCc1ccc2c(c1)C(Cc1cccc(F)c1)C(NC(C)=O)CC2
InChIInChI=1S/C25H33FN2O3S/c1-3-14-32(30,31)27-13-5-7-19-9-10-21-11-12-25(28-18(2)29)24(23(21)16-19)17-20-6-4-8-22(26)15-20/h4,6,8-10,15-16,24-25,27H,3,5,7,11-14,17H2,1-2H3,(H,28,29)
InChIKeyQPFQUKFRKAONTL-UHFFFAOYSA-N
MW460.62 g/mol
LogP3.86
Rot. Bonds10

About N-[1-[(3-fluorophenyl)methyl]-7-[3-(propylsulfonylamino)propyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetamide

N-[1-[(3-fluorophenyl)methyl]-7-[3-(propylsulfonylamino)propyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetamide (PubChem CID 57471362) has the molecular formula C25H33FN2O3S and a molecular weight of 460.62 g/mol. Its IUPAC name is N-[1-[(3-fluorophenyl)methyl]-7-[3-(propylsulfonylamino)propyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetamide.

Molecular Properties

Compound NameN-[1-[(3-fluorophenyl)methyl]-7-[3-(propylsulfonylamino)propyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetamide
PubChem CID57471362
Molecular FormulaC25H33FN2O3S
Molecular Weight460.62 g/mol
Exact Mass460.22
IUPAC NameN-[1-[(3-fluorophenyl)methyl]-7-[3-(propylsulfonylamino)propyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetamide
SMILESCCCS(=O)(=O)NCCCc1ccc2c(c1)C(Cc1cccc(F)c1)C(NC(C)=O)CC2
InChIInChI=1S/C25H33FN2O3S/c1-3-14-32(30,31)27-13-5-7-19-9-10-21-11-12-25(28-18(2)29)24(23(21)16-19)17-20-6-4-8-22(26)15-20/h4,6,8-10,15-16,24-25,27H,3,5,7,11-14,17H2,1-2H3,(H,28,29)
InChIKeyQPFQUKFRKAONTL-UHFFFAOYSA-N
XLogP3.86
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.62
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(3-fluorophenyl)methyl]-7-[3-(propylsulfonylamino)propyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetamide?
The IUPAC name of N-[1-[(3-fluorophenyl)methyl]-7-[3-(propylsulfonylamino)propyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetamide (CID 57471362) is N-[1-[(3-fluorophenyl)methyl]-7-[3-(propylsulfonylamino)propyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetamide.
What is the SMILES notation for N-[1-[(3-fluorophenyl)methyl]-7-[3-(propylsulfonylamino)propyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetamide?
The canonical SMILES for N-[1-[(3-fluorophenyl)methyl]-7-[3-(propylsulfonylamino)propyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetamide is CCCS(=O)(=O)NCCCc1ccc2c(c1)C(Cc1cccc(F)c1)C(NC(C)=O)CC2.
What is the InChIKey of N-[1-[(3-fluorophenyl)methyl]-7-[3-(propylsulfonylamino)propyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetamide?
The InChIKey is QPFQUKFRKAONTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33FN2O3S/c1-3-14-32(30,31)27-13-5-7-19-9-10-21-11-12-25(28-18(2)29)24(23(21)16-19)17-20-6-4-8-22(26)15-20/h4,6,8-10,15-16,24-25,27H,3,5,7,11-14,17H2,1-2H3,(H,28,29).
What are the key properties of N-[1-[(3-fluorophenyl)methyl]-7-[3-(propylsulfonylamino)propyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetamide?
N-[1-[(3-fluorophenyl)methyl]-7-[3-(propylsulfonylamino)propyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetamide has a molecular weight of 460.62 g/mol, XLogP of 3.86, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3-fluorophenyl)methyl]-7-[3-(propylsulfonylamino)propyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetamide is sourced from PubChem (CID 57471362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).