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

C22H29FN2O3S — CID 59547776

IUPACN-[2-[[7-amino-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)NCCOc1ccc2c(c1)C(Cc1cccc(F)c1)C(N)CC2
InChIInChI=1S/C22H29FN2O3S/c1-2-12-29(26,27)25-10-11-28-19-8-6-17-7-9-22(24)21(20(17)15-19)14-16-4-3-5-18(23)13-16/h3-6,8,13,15,21-22,25H,2,7,9-12,14,24H2,1H3
InChIKeyRNOAJNRIVWHKJI-UHFFFAOYSA-N
MW420.55 g/mol
LogP3.13
Rot. Bonds9

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

N-[2-[[7-amino-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]propane-1-sulfonamide (PubChem CID 59547776) has the molecular formula C22H29FN2O3S and a molecular weight of 420.55 g/mol. Its IUPAC name is N-[2-[[7-amino-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[2-[[7-amino-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]propane-1-sulfonamide
PubChem CID59547776
Molecular FormulaC22H29FN2O3S
Molecular Weight420.55 g/mol
Exact Mass420.19
IUPAC NameN-[2-[[7-amino-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)NCCOc1ccc2c(c1)C(Cc1cccc(F)c1)C(N)CC2
InChIInChI=1S/C22H29FN2O3S/c1-2-12-29(26,27)25-10-11-28-19-8-6-17-7-9-22(24)21(20(17)15-19)14-16-4-3-5-18(23)13-16/h3-6,8,13,15,21-22,25H,2,7,9-12,14,24H2,1H3
InChIKeyRNOAJNRIVWHKJI-UHFFFAOYSA-N
XLogP3.13
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.55
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[2-[[7-amino-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]propane-1-sulfonamide?
The IUPAC name of N-[2-[[7-amino-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]propane-1-sulfonamide (CID 59547776) is N-[2-[[7-amino-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]propane-1-sulfonamide.
What is the SMILES notation for N-[2-[[7-amino-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]propane-1-sulfonamide?
The canonical SMILES for N-[2-[[7-amino-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]propane-1-sulfonamide is CCCS(=O)(=O)NCCOc1ccc2c(c1)C(Cc1cccc(F)c1)C(N)CC2.
What is the InChIKey of N-[2-[[7-amino-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]propane-1-sulfonamide?
The InChIKey is RNOAJNRIVWHKJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FN2O3S/c1-2-12-29(26,27)25-10-11-28-19-8-6-17-7-9-22(24)21(20(17)15-19)14-16-4-3-5-18(23)13-16/h3-6,8,13,15,21-22,25H,2,7,9-12,14,24H2,1H3.
What are the key properties of N-[2-[[7-amino-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]propane-1-sulfonamide?
N-[2-[[7-amino-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]propane-1-sulfonamide has a molecular weight of 420.55 g/mol, XLogP of 3.13, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[7-amino-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]propane-1-sulfonamide is sourced from PubChem (CID 59547776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).