N-[2-[(7-amino-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl)oxy]ethyl]propane-1-sulfonamide

C22H30N2O3S — CID 57471298

IUPACN-[2-[(7-amino-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl)oxy]ethyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)NCCOc1ccc2c(c1)C(Cc1ccccc1)C(N)CC2
InChIInChI=1S/C22H30N2O3S/c1-2-14-28(25,26)24-12-13-27-19-10-8-18-9-11-22(23)21(20(18)16-19)15-17-6-4-3-5-7-17/h3-8,10,16,21-22,24H,2,9,11-15,23H2,1H3
InChIKeyUKMNCAVNVBIFOX-UHFFFAOYSA-N
MW402.56 g/mol
LogP2.99
Rot. Bonds9

About N-[2-[(7-amino-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl)oxy]ethyl]propane-1-sulfonamide

N-[2-[(7-amino-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl)oxy]ethyl]propane-1-sulfonamide (PubChem CID 57471298) has the molecular formula C22H30N2O3S and a molecular weight of 402.56 g/mol. Its IUPAC name is N-[2-[(7-amino-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl)oxy]ethyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[2-[(7-amino-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl)oxy]ethyl]propane-1-sulfonamide
PubChem CID57471298
Molecular FormulaC22H30N2O3S
Molecular Weight402.56 g/mol
Exact Mass402.20
IUPAC NameN-[2-[(7-amino-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl)oxy]ethyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)NCCOc1ccc2c(c1)C(Cc1ccccc1)C(N)CC2
InChIInChI=1S/C22H30N2O3S/c1-2-14-28(25,26)24-12-13-27-19-10-8-18-9-11-22(23)21(20(18)16-19)15-17-6-4-3-5-7-17/h3-8,10,16,21-22,24H,2,9,11-15,23H2,1H3
InChIKeyUKMNCAVNVBIFOX-UHFFFAOYSA-N
XLogP2.99
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.56
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[2-[(7-amino-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl)oxy]ethyl]propane-1-sulfonamide?
The IUPAC name of N-[2-[(7-amino-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl)oxy]ethyl]propane-1-sulfonamide (CID 57471298) is N-[2-[(7-amino-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl)oxy]ethyl]propane-1-sulfonamide.
What is the SMILES notation for N-[2-[(7-amino-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl)oxy]ethyl]propane-1-sulfonamide?
The canonical SMILES for N-[2-[(7-amino-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl)oxy]ethyl]propane-1-sulfonamide is CCCS(=O)(=O)NCCOc1ccc2c(c1)C(Cc1ccccc1)C(N)CC2.
What is the InChIKey of N-[2-[(7-amino-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl)oxy]ethyl]propane-1-sulfonamide?
The InChIKey is UKMNCAVNVBIFOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O3S/c1-2-14-28(25,26)24-12-13-27-19-10-8-18-9-11-22(23)21(20(18)16-19)15-17-6-4-3-5-7-17/h3-8,10,16,21-22,24H,2,9,11-15,23H2,1H3.
What are the key properties of N-[2-[(7-amino-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl)oxy]ethyl]propane-1-sulfonamide?
N-[2-[(7-amino-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl)oxy]ethyl]propane-1-sulfonamide has a molecular weight of 402.56 g/mol, XLogP of 2.99, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(7-amino-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl)oxy]ethyl]propane-1-sulfonamide is sourced from PubChem (CID 57471298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).