N-[2-[(7-amino-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl)oxy]ethyl]-3,3,3-trifluoropropane-1-sulfonamide

C22H27F3N2O3S — CID 57487122

IUPACN-[2-[(7-amino-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl)oxy]ethyl]-3,3,3-trifluoropropane-1-sulfonamide
SMILESNC1CCc2ccc(OCCNS(=O)(=O)CCC(F)(F)F)cc2C1Cc1ccccc1
InChIInChI=1S/C22H27F3N2O3S/c23-22(24,25)10-13-31(28,29)27-11-12-30-18-8-6-17-7-9-21(26)20(19(17)15-18)14-16-4-2-1-3-5-16/h1-6,8,15,20-21,27H,7,9-14,26H2
InChIKeyXSCRFCULFYNJDN-UHFFFAOYSA-N
MW456.53 g/mol
LogP3.54
Rot. Bonds9

About N-[2-[(7-amino-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl)oxy]ethyl]-3,3,3-trifluoropropane-1-sulfonamide

N-[2-[(7-amino-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl)oxy]ethyl]-3,3,3-trifluoropropane-1-sulfonamide (PubChem CID 57487122) has the molecular formula C22H27F3N2O3S and a molecular weight of 456.53 g/mol. Its IUPAC name is N-[2-[(7-amino-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl)oxy]ethyl]-3,3,3-trifluoropropane-1-sulfonamide.

Molecular Properties

Compound NameN-[2-[(7-amino-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl)oxy]ethyl]-3,3,3-trifluoropropane-1-sulfonamide
PubChem CID57487122
Molecular FormulaC22H27F3N2O3S
Molecular Weight456.53 g/mol
Exact Mass456.17
IUPAC NameN-[2-[(7-amino-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl)oxy]ethyl]-3,3,3-trifluoropropane-1-sulfonamide
SMILESNC1CCc2ccc(OCCNS(=O)(=O)CCC(F)(F)F)cc2C1Cc1ccccc1
InChIInChI=1S/C22H27F3N2O3S/c23-22(24,25)10-13-31(28,29)27-11-12-30-18-8-6-17-7-9-21(26)20(19(17)15-18)14-16-4-2-1-3-5-16/h1-6,8,15,20-21,27H,7,9-14,26H2
InChIKeyXSCRFCULFYNJDN-UHFFFAOYSA-N
XLogP3.54
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.53
LogP ≤ 53.54
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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Related Compounds

CID 145950133
CID 145950133
CID 145951413
CID 145951413
CID 145956254
CID 145956254
CID 145957869
CID 145957869
CID 145962483
CID 145962483
CID 145974084
CID 145974084
CID 46870538
CID 46870538
CID 46870633
CID 46870633
CID 57467243
CID 57467243
CID 57467254
CID 57467254
CID 57467258
CID 57467258
CID 57467260
CID 57467260

Frequently Asked Questions

What is the IUPAC name of N-[2-[(7-amino-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl)oxy]ethyl]-3,3,3-trifluoropropane-1-sulfonamide?
The IUPAC name of N-[2-[(7-amino-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl)oxy]ethyl]-3,3,3-trifluoropropane-1-sulfonamide (CID 57487122) is N-[2-[(7-amino-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl)oxy]ethyl]-3,3,3-trifluoropropane-1-sulfonamide.
What is the SMILES notation for N-[2-[(7-amino-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl)oxy]ethyl]-3,3,3-trifluoropropane-1-sulfonamide?
The canonical SMILES for N-[2-[(7-amino-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl)oxy]ethyl]-3,3,3-trifluoropropane-1-sulfonamide is NC1CCc2ccc(OCCNS(=O)(=O)CCC(F)(F)F)cc2C1Cc1ccccc1.
What is the InChIKey of N-[2-[(7-amino-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl)oxy]ethyl]-3,3,3-trifluoropropane-1-sulfonamide?
The InChIKey is XSCRFCULFYNJDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F3N2O3S/c23-22(24,25)10-13-31(28,29)27-11-12-30-18-8-6-17-7-9-21(26)20(19(17)15-18)14-16-4-2-1-3-5-16/h1-6,8,15,20-21,27H,7,9-14,26H2.
What are the key properties of N-[2-[(7-amino-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl)oxy]ethyl]-3,3,3-trifluoropropane-1-sulfonamide?
N-[2-[(7-amino-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl)oxy]ethyl]-3,3,3-trifluoropropane-1-sulfonamide has a molecular weight of 456.53 g/mol, XLogP of 3.54, 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]-3,3,3-trifluoropropane-1-sulfonamide is sourced from PubChem (CID 57487122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).