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

C25H36N2O2S — CID 57471374

IUPACN-[3-[8-benzyl-7-(ethylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]propyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)NCCCc1ccc2c(c1)C(Cc1ccccc1)C(NCC)CC2
InChIInChI=1S/C25H36N2O2S/c1-3-17-30(28,29)27-16-8-11-21-12-13-22-14-15-25(26-4-2)24(23(22)18-21)19-20-9-6-5-7-10-20/h5-7,9-10,12-13,18,24-27H,3-4,8,11,14-17,19H2,1-2H3
InChIKeyKQCCVDFBLRKHGL-UHFFFAOYSA-N
MW428.64 g/mol
LogP4.20
Rot. Bonds11

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

N-[3-[8-benzyl-7-(ethylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]propyl]propane-1-sulfonamide (PubChem CID 57471374) has the molecular formula C25H36N2O2S and a molecular weight of 428.64 g/mol. Its IUPAC name is N-[3-[8-benzyl-7-(ethylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]propyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[3-[8-benzyl-7-(ethylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]propyl]propane-1-sulfonamide
PubChem CID57471374
Molecular FormulaC25H36N2O2S
Molecular Weight428.64 g/mol
Exact Mass428.25
IUPAC NameN-[3-[8-benzyl-7-(ethylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]propyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)NCCCc1ccc2c(c1)C(Cc1ccccc1)C(NCC)CC2
InChIInChI=1S/C25H36N2O2S/c1-3-17-30(28,29)27-16-8-11-21-12-13-22-14-15-25(26-4-2)24(23(22)18-21)19-20-9-6-5-7-10-20/h5-7,9-10,12-13,18,24-27H,3-4,8,11,14-17,19H2,1-2H3
InChIKeyKQCCVDFBLRKHGL-UHFFFAOYSA-N
XLogP4.20
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.64
LogP ≤ 54.20
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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Related Compounds

N-{4-[(1-Allyl-6-fluoro-1,2,3,4-tetrahydro-naphthalen-2-ylamino)-methyl]-cyclohexylmethyl}-benzenesulfonamide
CID 9934437
N-[[(7S,8R)-8-benzyl-7-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]propane-1-sulfonamide
CID 145949682
N-[[(7S,8R)-7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]propane-1-sulfonamide
CID 145956447
Propane-2-sulfonic acid (trans-4-biphenyl-4-yl-1-ethyl-piperidin-3-yl)-amide
CID 52945565
N-((7-Amino-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl)methyl)cyclobutanesulfonamide
CID 46870540
N-((7-Amino-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl)methyl)-1-cyclopropylmethanesulfonamide
CID 46870542
N-[(7-amino-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl)methyl]-N-methylpropane-1-sulfonamide
CID 57467219
N-[[7-amino-8-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]propane-1-sulfonamide
CID 57467291
N-[[7-amino-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]cyclobutanesulfonamide
CID 57467299
N-[[8-benzyl-7-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]propane-1-sulfonamide
CID 57467301
N-[3-[7-amino-8-[(3,4-difluorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]propyl]-1-cyclopropylmethanesulfonamide
CID 57467315
N-[3-(7-amino-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl)propyl]propane-1-sulfonamide
CID 57467317

Frequently Asked Questions

What is the IUPAC name of N-[3-[8-benzyl-7-(ethylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]propyl]propane-1-sulfonamide?
The IUPAC name of N-[3-[8-benzyl-7-(ethylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]propyl]propane-1-sulfonamide (CID 57471374) is N-[3-[8-benzyl-7-(ethylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]propyl]propane-1-sulfonamide.
What is the SMILES notation for N-[3-[8-benzyl-7-(ethylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]propyl]propane-1-sulfonamide?
The canonical SMILES for N-[3-[8-benzyl-7-(ethylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]propyl]propane-1-sulfonamide is CCCS(=O)(=O)NCCCc1ccc2c(c1)C(Cc1ccccc1)C(NCC)CC2.
What is the InChIKey of N-[3-[8-benzyl-7-(ethylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]propyl]propane-1-sulfonamide?
The InChIKey is KQCCVDFBLRKHGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N2O2S/c1-3-17-30(28,29)27-16-8-11-21-12-13-22-14-15-25(26-4-2)24(23(22)18-21)19-20-9-6-5-7-10-20/h5-7,9-10,12-13,18,24-27H,3-4,8,11,14-17,19H2,1-2H3.
What are the key properties of N-[3-[8-benzyl-7-(ethylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]propyl]propane-1-sulfonamide?
N-[3-[8-benzyl-7-(ethylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]propyl]propane-1-sulfonamide has a molecular weight of 428.64 g/mol, XLogP of 4.20, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[8-benzyl-7-(ethylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]propyl]propane-1-sulfonamide is sourced from PubChem (CID 57471374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).