N-benzyl-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide

C17H17F3N2O2S — CID 56898998

IUPACN-benzyl-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide
SMILESO=S(=O)(NCc1ccccc1)N1CCc2ccc(C(F)(F)F)cc2C1
InChIInChI=1S/C17H17F3N2O2S/c18-17(19,20)16-7-6-14-8-9-22(12-15(14)10-16)25(23,24)21-11-13-4-2-1-3-5-13/h1-7,10,21H,8-9,11-12H2
InChIKeyLSNDWSJUCNYCKO-UHFFFAOYSA-N
MW370.40 g/mol
LogP3.10
Rot. Bonds4

About N-benzyl-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide

N-benzyl-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide (PubChem CID 56898998) has the molecular formula C17H17F3N2O2S and a molecular weight of 370.40 g/mol. Its IUPAC name is N-benzyl-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide.

Molecular Properties

Compound NameN-benzyl-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide
PubChem CID56898998
Molecular FormulaC17H17F3N2O2S
Molecular Weight370.40 g/mol
Exact Mass370.10
IUPAC NameN-benzyl-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide
SMILESO=S(=O)(NCc1ccccc1)N1CCc2ccc(C(F)(F)F)cc2C1
InChIInChI=1S/C17H17F3N2O2S/c18-17(19,20)16-7-6-14-8-9-22(12-15(14)10-16)25(23,24)21-11-13-4-2-1-3-5-13/h1-7,10,21H,8-9,11-12H2
InChIKeyLSNDWSJUCNYCKO-UHFFFAOYSA-N
XLogP3.10
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.40
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide?
The IUPAC name of N-benzyl-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide (CID 56898998) is N-benzyl-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide.
What is the SMILES notation for N-benzyl-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide?
The canonical SMILES for N-benzyl-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide is O=S(=O)(NCc1ccccc1)N1CCc2ccc(C(F)(F)F)cc2C1.
What is the InChIKey of N-benzyl-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide?
The InChIKey is LSNDWSJUCNYCKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N2O2S/c18-17(19,20)16-7-6-14-8-9-22(12-15(14)10-16)25(23,24)21-11-13-4-2-1-3-5-13/h1-7,10,21H,8-9,11-12H2.
What are the key properties of N-benzyl-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide?
N-benzyl-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide has a molecular weight of 370.40 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide is sourced from PubChem (CID 56898998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).