N-[[8-benzyl-7-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]-N-methylpropane-1-sulfonamide

C23H32N2O2S — CID 57471434

IUPACN-[[8-benzyl-7-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]-N-methylpropane-1-sulfonamide
SMILESCCCS(=O)(=O)N(C)Cc1ccc2c(c1)C(Cc1ccccc1)C(NC)CC2
InChIInChI=1S/C23H32N2O2S/c1-4-14-28(26,27)25(3)17-19-10-11-20-12-13-23(24-2)22(21(20)16-19)15-18-8-6-5-7-9-18/h5-11,16,22-24H,4,12-15,17H2,1-3H3
InChIKeyJKCYUIBVMXBRCG-UHFFFAOYSA-N
MW400.59 g/mol
LogP3.72
Rot. Bonds8

About N-[[8-benzyl-7-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]-N-methylpropane-1-sulfonamide

N-[[8-benzyl-7-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]-N-methylpropane-1-sulfonamide (PubChem CID 57471434) has the molecular formula C23H32N2O2S and a molecular weight of 400.59 g/mol. Its IUPAC name is N-[[8-benzyl-7-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]-N-methylpropane-1-sulfonamide.

Molecular Properties

Compound NameN-[[8-benzyl-7-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]-N-methylpropane-1-sulfonamide
PubChem CID57471434
Molecular FormulaC23H32N2O2S
Molecular Weight400.59 g/mol
Exact Mass400.22
IUPAC NameN-[[8-benzyl-7-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]-N-methylpropane-1-sulfonamide
SMILESCCCS(=O)(=O)N(C)Cc1ccc2c(c1)C(Cc1ccccc1)C(NC)CC2
InChIInChI=1S/C23H32N2O2S/c1-4-14-28(26,27)25(3)17-19-10-11-20-12-13-23(24-2)22(21(20)16-19)15-18-8-6-5-7-9-18/h5-11,16,22-24H,4,12-15,17H2,1-3H3
InChIKeyJKCYUIBVMXBRCG-UHFFFAOYSA-N
XLogP3.72
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.59
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[8-benzyl-7-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]-N-methylpropane-1-sulfonamide?
The IUPAC name of N-[[8-benzyl-7-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]-N-methylpropane-1-sulfonamide (CID 57471434) is N-[[8-benzyl-7-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]-N-methylpropane-1-sulfonamide.
What is the SMILES notation for N-[[8-benzyl-7-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]-N-methylpropane-1-sulfonamide?
The canonical SMILES for N-[[8-benzyl-7-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]-N-methylpropane-1-sulfonamide is CCCS(=O)(=O)N(C)Cc1ccc2c(c1)C(Cc1ccccc1)C(NC)CC2.
What is the InChIKey of N-[[8-benzyl-7-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]-N-methylpropane-1-sulfonamide?
The InChIKey is JKCYUIBVMXBRCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N2O2S/c1-4-14-28(26,27)25(3)17-19-10-11-20-12-13-23(24-2)22(21(20)16-19)15-18-8-6-5-7-9-18/h5-11,16,22-24H,4,12-15,17H2,1-3H3.
What are the key properties of N-[[8-benzyl-7-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]-N-methylpropane-1-sulfonamide?
N-[[8-benzyl-7-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]-N-methylpropane-1-sulfonamide has a molecular weight of 400.59 g/mol, XLogP of 3.72, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[8-benzyl-7-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]-N-methylpropane-1-sulfonamide is sourced from PubChem (CID 57471434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).