N-[3-[8-[(3,4-difluorophenyl)methyl]-7-(ethylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]propyl]propane-1-sulfonamide

C25H34F2N2O2S — CID 59547738

IUPACN-[3-[8-[(3,4-difluorophenyl)methyl]-7-(ethylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]propyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)NCCCc1ccc2c(c1)C(Cc1ccc(F)c(F)c1)C(NCC)CC2
InChIInChI=1S/C25H34F2N2O2S/c1-3-14-32(30,31)29-13-5-6-18-7-9-20-10-12-25(28-4-2)22(21(20)15-18)16-19-8-11-23(26)24(27)17-19/h7-9,11,15,17,22,25,28-29H,3-6,10,12-14,16H2,1-2H3
InChIKeyQHLBSJKIURKQQQ-UHFFFAOYSA-N
MW464.62 g/mol
LogP4.48
Rot. Bonds11

About N-[3-[8-[(3,4-difluorophenyl)methyl]-7-(ethylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]propyl]propane-1-sulfonamide

N-[3-[8-[(3,4-difluorophenyl)methyl]-7-(ethylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]propyl]propane-1-sulfonamide (PubChem CID 59547738) has the molecular formula C25H34F2N2O2S and a molecular weight of 464.62 g/mol. Its IUPAC name is N-[3-[8-[(3,4-difluorophenyl)methyl]-7-(ethylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]propyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[3-[8-[(3,4-difluorophenyl)methyl]-7-(ethylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]propyl]propane-1-sulfonamide
PubChem CID59547738
Molecular FormulaC25H34F2N2O2S
Molecular Weight464.62 g/mol
Exact Mass464.23
IUPAC NameN-[3-[8-[(3,4-difluorophenyl)methyl]-7-(ethylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]propyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)NCCCc1ccc2c(c1)C(Cc1ccc(F)c(F)c1)C(NCC)CC2
InChIInChI=1S/C25H34F2N2O2S/c1-3-14-32(30,31)29-13-5-6-18-7-9-20-10-12-25(28-4-2)22(21(20)15-18)16-19-8-11-23(26)24(27)17-19/h7-9,11,15,17,22,25,28-29H,3-6,10,12-14,16H2,1-2H3
InChIKeyQHLBSJKIURKQQQ-UHFFFAOYSA-N
XLogP4.48
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.62
LogP ≤ 54.48
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-[8-[(3,4-difluorophenyl)methyl]-7-(ethylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]propyl]propane-1-sulfonamide?
The IUPAC name of N-[3-[8-[(3,4-difluorophenyl)methyl]-7-(ethylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]propyl]propane-1-sulfonamide (CID 59547738) is N-[3-[8-[(3,4-difluorophenyl)methyl]-7-(ethylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]propyl]propane-1-sulfonamide.
What is the SMILES notation for N-[3-[8-[(3,4-difluorophenyl)methyl]-7-(ethylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]propyl]propane-1-sulfonamide?
The canonical SMILES for N-[3-[8-[(3,4-difluorophenyl)methyl]-7-(ethylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]propyl]propane-1-sulfonamide is CCCS(=O)(=O)NCCCc1ccc2c(c1)C(Cc1ccc(F)c(F)c1)C(NCC)CC2.
What is the InChIKey of N-[3-[8-[(3,4-difluorophenyl)methyl]-7-(ethylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]propyl]propane-1-sulfonamide?
The InChIKey is QHLBSJKIURKQQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34F2N2O2S/c1-3-14-32(30,31)29-13-5-6-18-7-9-20-10-12-25(28-4-2)22(21(20)15-18)16-19-8-11-23(26)24(27)17-19/h7-9,11,15,17,22,25,28-29H,3-6,10,12-14,16H2,1-2H3.
What are the key properties of N-[3-[8-[(3,4-difluorophenyl)methyl]-7-(ethylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]propyl]propane-1-sulfonamide?
N-[3-[8-[(3,4-difluorophenyl)methyl]-7-(ethylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]propyl]propane-1-sulfonamide has a molecular weight of 464.62 g/mol, XLogP of 4.48, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[8-[(3,4-difluorophenyl)methyl]-7-(ethylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]propyl]propane-1-sulfonamide is sourced from PubChem (CID 59547738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).