N-[3-[7-amino-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]propyl]propane-1-sulfonamide

C23H31FN2O2S — CID 57471353

IUPACN-[3-[7-amino-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]propyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)NCCCc1ccc2c(c1)C(Cc1cccc(F)c1)C(N)CC2
InChIInChI=1S/C23H31FN2O2S/c1-2-13-29(27,28)26-12-4-6-17-8-9-19-10-11-23(25)22(21(19)15-17)16-18-5-3-7-20(24)14-18/h3,5,7-9,14-15,22-23,26H,2,4,6,10-13,16,25H2,1H3
InChIKeyJFSJPPGMGSZPNT-UHFFFAOYSA-N
MW418.58 g/mol
LogP3.69
Rot. Bonds9

About N-[3-[7-amino-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]propyl]propane-1-sulfonamide

N-[3-[7-amino-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]propyl]propane-1-sulfonamide (PubChem CID 57471353) has the molecular formula C23H31FN2O2S and a molecular weight of 418.58 g/mol. Its IUPAC name is N-[3-[7-amino-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]propyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[3-[7-amino-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]propyl]propane-1-sulfonamide
PubChem CID57471353
Molecular FormulaC23H31FN2O2S
Molecular Weight418.58 g/mol
Exact Mass418.21
IUPAC NameN-[3-[7-amino-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]propyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)NCCCc1ccc2c(c1)C(Cc1cccc(F)c1)C(N)CC2
InChIInChI=1S/C23H31FN2O2S/c1-2-13-29(27,28)26-12-4-6-17-8-9-19-10-11-23(25)22(21(19)15-17)16-18-5-3-7-20(24)14-18/h3,5,7-9,14-15,22-23,26H,2,4,6,10-13,16,25H2,1H3
InChIKeyJFSJPPGMGSZPNT-UHFFFAOYSA-N
XLogP3.69
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.58
LogP ≤ 53.69
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-[3-[7-amino-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]propyl]propane-1-sulfonamide?
The IUPAC name of N-[3-[7-amino-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]propyl]propane-1-sulfonamide (CID 57471353) is N-[3-[7-amino-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]propyl]propane-1-sulfonamide.
What is the SMILES notation for N-[3-[7-amino-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]propyl]propane-1-sulfonamide?
The canonical SMILES for N-[3-[7-amino-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]propyl]propane-1-sulfonamide is CCCS(=O)(=O)NCCCc1ccc2c(c1)C(Cc1cccc(F)c1)C(N)CC2.
What is the InChIKey of N-[3-[7-amino-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]propyl]propane-1-sulfonamide?
The InChIKey is JFSJPPGMGSZPNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31FN2O2S/c1-2-13-29(27,28)26-12-4-6-17-8-9-19-10-11-23(25)22(21(19)15-17)16-18-5-3-7-20(24)14-18/h3,5,7-9,14-15,22-23,26H,2,4,6,10-13,16,25H2,1H3.
What are the key properties of N-[3-[7-amino-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]propyl]propane-1-sulfonamide?
N-[3-[7-amino-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]propyl]propane-1-sulfonamide has a molecular weight of 418.58 g/mol, XLogP of 3.69, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[7-amino-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]propyl]propane-1-sulfonamide is sourced from PubChem (CID 57471353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).