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

C22H30N2O2S — CID 57467301

IUPACN-[[8-benzyl-7-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)NCC1=CC2=C(CCC(C2CC3=CC=CC=C3)NC)C=C1
InChIInChI=1S/C22H30N2O2S/c1-3-13-27(25,26)24-16-18-9-10-19-11-12-22(23-2)21(20(19)15-18)14-17-7-5-4-6-8-17/h4-10,15,21-24H,3,11-14,16H2,1-2H3
InChIKeyCGXVLZCHCUSGSF-UHFFFAOYSA-N
MW386.60 g/mol
LogP3.80
Rot. Bonds8

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

N-[[8-benzyl-7-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]propane-1-sulfonamide (PubChem CID 57467301) has the molecular formula C22H30N2O2S and a molecular weight of 386.60 g/mol. Its IUPAC name is N-[[8-benzyl-7-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[[8-benzyl-7-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]propane-1-sulfonamide
PubChem CID57467301
Molecular FormulaC22H30N2O2S
Molecular Weight386.60 g/mol
Exact Mass386.20
IUPAC NameN-[[8-benzyl-7-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)NCC1=CC2=C(CCC(C2CC3=CC=CC=C3)NC)C=C1
InChIInChI=1S/C22H30N2O2S/c1-3-13-27(25,26)24-16-18-9-10-19-11-12-22(23-2)21(20(19)15-18)14-17-7-5-4-6-8-17/h4-10,15,21-24H,3,11-14,16H2,1-2H3
InChIKeyCGXVLZCHCUSGSF-UHFFFAOYSA-N
XLogP3.80
TPSA66.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity539

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.60
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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]propane-1-sulfonamide?
The IUPAC name of N-[[8-benzyl-7-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]propane-1-sulfonamide (CID 57467301) is N-[[8-benzyl-7-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]propane-1-sulfonamide.
What is the SMILES notation for N-[[8-benzyl-7-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]propane-1-sulfonamide?
The canonical SMILES for N-[[8-benzyl-7-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]propane-1-sulfonamide is CCCS(=O)(=O)NCC1=CC2=C(CCC(C2CC3=CC=CC=C3)NC)C=C1.
What is the InChIKey of N-[[8-benzyl-7-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]propane-1-sulfonamide?
The InChIKey is CGXVLZCHCUSGSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O2S/c1-3-13-27(25,26)24-16-18-9-10-19-11-12-22(23-2)21(20(19)15-18)14-17-7-5-4-6-8-17/h4-10,15,21-24H,3,11-14,16H2,1-2H3.
What are the key properties of N-[[8-benzyl-7-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]propane-1-sulfonamide?
N-[[8-benzyl-7-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]propane-1-sulfonamide has a molecular weight of 386.60 g/mol, XLogP of 3.80, 8 rotatable bonds, 2 hydrogen bond donors, and 4 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]propane-1-sulfonamide is sourced from PubChem (CID 57467301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).