3-(difluoromethyl)-N-ethyl-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

C12H16F2N2O2S — CID 11566070

IUPAC3-(difluoromethyl)-N-ethyl-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
SMILESCCNS(=O)(=O)c1ccc2c(c1)CNC(C(F)F)C2
InChIInChI=1S/C12H16F2N2O2S/c1-2-16-19(17,18)10-4-3-8-6-11(12(13)14)15-7-9(8)5-10/h3-5,11-12,15-16H,2,6-7H2,1H3
InChIKeyBSGSSGUOGUGKPK-UHFFFAOYSA-N
MW290.34 g/mol
LogP1.26
Rot. Bonds4

About 3-(difluoromethyl)-N-ethyl-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

3-(difluoromethyl)-N-ethyl-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide (PubChem CID 11566070) has the molecular formula C12H16F2N2O2S and a molecular weight of 290.34 g/mol. Its IUPAC name is 3-(difluoromethyl)-N-ethyl-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide.

Molecular Properties

Compound Name3-(difluoromethyl)-N-ethyl-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
PubChem CID11566070
Molecular FormulaC12H16F2N2O2S
Molecular Weight290.34 g/mol
Exact Mass290.09
IUPAC Name3-(difluoromethyl)-N-ethyl-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
SMILESCCNS(=O)(=O)c1ccc2c(c1)CNC(C(F)F)C2
InChIInChI=1S/C12H16F2N2O2S/c1-2-16-19(17,18)10-4-3-8-6-11(12(13)14)15-7-9(8)5-10/h3-5,11-12,15-16H,2,6-7H2,1H3
InChIKeyBSGSSGUOGUGKPK-UHFFFAOYSA-N
XLogP1.26
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-N-ethyl-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide?
The IUPAC name of 3-(difluoromethyl)-N-ethyl-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide (CID 11566070) is 3-(difluoromethyl)-N-ethyl-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide.
What is the SMILES notation for 3-(difluoromethyl)-N-ethyl-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide?
The canonical SMILES for 3-(difluoromethyl)-N-ethyl-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide is CCNS(=O)(=O)c1ccc2c(c1)CNC(C(F)F)C2.
What is the InChIKey of 3-(difluoromethyl)-N-ethyl-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide?
The InChIKey is BSGSSGUOGUGKPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2N2O2S/c1-2-16-19(17,18)10-4-3-8-6-11(12(13)14)15-7-9(8)5-10/h3-5,11-12,15-16H,2,6-7H2,1H3.
What are the key properties of 3-(difluoromethyl)-N-ethyl-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide?
3-(difluoromethyl)-N-ethyl-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide has a molecular weight of 290.34 g/mol, XLogP of 1.26, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-N-ethyl-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide is sourced from PubChem (CID 11566070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).