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

C27H38N2O2S — CID 59547791

IUPACN-[3-(8-benzyl-7-pyrrolidin-1-yl-5,6,7,8-tetrahydronaphthalen-2-yl)propyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)NCCCc1ccc2c(c1)C(Cc1ccccc1)C(N1CCCC1)CC2
InChIInChI=1S/C27H38N2O2S/c1-2-19-32(30,31)28-16-8-11-23-12-13-24-14-15-27(29-17-6-7-18-29)26(25(24)20-23)21-22-9-4-3-5-10-22/h3-5,9-10,12-13,20,26-28H,2,6-8,11,14-19,21H2,1H3
InChIKeyLSLNVDDIXDWUPB-UHFFFAOYSA-N
MW454.68 g/mol
LogP4.69
Rot. Bonds10

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

N-[3-(8-benzyl-7-pyrrolidin-1-yl-5,6,7,8-tetrahydronaphthalen-2-yl)propyl]propane-1-sulfonamide (PubChem CID 59547791) has the molecular formula C27H38N2O2S and a molecular weight of 454.68 g/mol. Its IUPAC name is N-[3-(8-benzyl-7-pyrrolidin-1-yl-5,6,7,8-tetrahydronaphthalen-2-yl)propyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[3-(8-benzyl-7-pyrrolidin-1-yl-5,6,7,8-tetrahydronaphthalen-2-yl)propyl]propane-1-sulfonamide
PubChem CID59547791
Molecular FormulaC27H38N2O2S
Molecular Weight454.68 g/mol
Exact Mass454.27
IUPAC NameN-[3-(8-benzyl-7-pyrrolidin-1-yl-5,6,7,8-tetrahydronaphthalen-2-yl)propyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)NCCCc1ccc2c(c1)C(Cc1ccccc1)C(N1CCCC1)CC2
InChIInChI=1S/C27H38N2O2S/c1-2-19-32(30,31)28-16-8-11-23-12-13-24-14-15-27(29-17-6-7-18-29)26(25(24)20-23)21-22-9-4-3-5-10-22/h3-5,9-10,12-13,20,26-28H,2,6-8,11,14-19,21H2,1H3
InChIKeyLSLNVDDIXDWUPB-UHFFFAOYSA-N
XLogP4.69
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.68
LogP ≤ 54.69
H-Bond Donors ≤ 51
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-benzyl-7-pyrrolidin-1-yl-5,6,7,8-tetrahydronaphthalen-2-yl)propyl]propane-1-sulfonamide?
The IUPAC name of N-[3-(8-benzyl-7-pyrrolidin-1-yl-5,6,7,8-tetrahydronaphthalen-2-yl)propyl]propane-1-sulfonamide (CID 59547791) is N-[3-(8-benzyl-7-pyrrolidin-1-yl-5,6,7,8-tetrahydronaphthalen-2-yl)propyl]propane-1-sulfonamide.
What is the SMILES notation for N-[3-(8-benzyl-7-pyrrolidin-1-yl-5,6,7,8-tetrahydronaphthalen-2-yl)propyl]propane-1-sulfonamide?
The canonical SMILES for N-[3-(8-benzyl-7-pyrrolidin-1-yl-5,6,7,8-tetrahydronaphthalen-2-yl)propyl]propane-1-sulfonamide is CCCS(=O)(=O)NCCCc1ccc2c(c1)C(Cc1ccccc1)C(N1CCCC1)CC2.
What is the InChIKey of N-[3-(8-benzyl-7-pyrrolidin-1-yl-5,6,7,8-tetrahydronaphthalen-2-yl)propyl]propane-1-sulfonamide?
The InChIKey is LSLNVDDIXDWUPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N2O2S/c1-2-19-32(30,31)28-16-8-11-23-12-13-24-14-15-27(29-17-6-7-18-29)26(25(24)20-23)21-22-9-4-3-5-10-22/h3-5,9-10,12-13,20,26-28H,2,6-8,11,14-19,21H2,1H3.
What are the key properties of N-[3-(8-benzyl-7-pyrrolidin-1-yl-5,6,7,8-tetrahydronaphthalen-2-yl)propyl]propane-1-sulfonamide?
N-[3-(8-benzyl-7-pyrrolidin-1-yl-5,6,7,8-tetrahydronaphthalen-2-yl)propyl]propane-1-sulfonamide has a molecular weight of 454.68 g/mol, XLogP of 4.69, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(8-benzyl-7-pyrrolidin-1-yl-5,6,7,8-tetrahydronaphthalen-2-yl)propyl]propane-1-sulfonamide is sourced from PubChem (CID 59547791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).