(3S)-N-[[2-(difluoromethoxy)phenyl]methyl]-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide

C22H20F2N2O4S2 — CID 55941308

About (3S)-N-[[2-(difluoromethoxy)phenyl]methyl]-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3S)-N-[[2-(difluoromethoxy)phenyl]methyl]-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 55941308) has the molecular formula C22H20F2N2O4S2 and a molecular weight of 478.54 g/mol. Its IUPAC name is (3S)-N-[[2-(difluoromethoxy)phenyl]methyl]-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-[[2-(difluoromethoxy)phenyl]methyl]-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
• PubChem CID: 55941308
• Molecular Formula: C22H20F2N2O4S2
• Molecular Weight: 478.54 g/mol
• Exact Mass: 478.08
• IUPAC Name: (3S)-N-[[2-(difluoromethoxy)phenyl]methyl]-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
• SMILES: O=C(NCc1ccccc1OC(F)F)[C@@H]1Cc2ccccc2CN1S(=O)(=O)c1cccs1
• InChI: InChI=1S/C22H20F2N2O4S2/c23-22(24)30-19-9-4-3-7-16(19)13-25-21(27)18-12-15-6-1-2-8-17(15)14-26(18)32(28,29)20-10-5-11-31-20/h1-11,18,22H,12-14H2,(H,25,27)/t18-/m0/s1
• InChIKey: BZBGNHCQUYRKBJ-SFHVURJKSA-N
• XLogP: 3.78
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.54
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[[2-(difluoromethoxy)phenyl]methyl]-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The IUPAC name of (3S)-N-[[2-(difluoromethoxy)phenyl]methyl]-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 55941308) is (3S)-N-[[2-(difluoromethoxy)phenyl]methyl]-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.

What is the SMILES notation for (3S)-N-[[2-(difluoromethoxy)phenyl]methyl]-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The canonical SMILES for (3S)-N-[[2-(difluoromethoxy)phenyl]methyl]-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is O=C(NCc1ccccc1OC(F)F)[C@@H]1Cc2ccccc2CN1S(=O)(=O)c1cccs1.

What is the InChIKey of (3S)-N-[[2-(difluoromethoxy)phenyl]methyl]-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The InChIKey is BZBGNHCQUYRKBJ-SFHVURJKSA-N. The full InChI is InChI=1S/C22H20F2N2O4S2/c23-22(24)30-19-9-4-3-7-16(19)13-25-21(27)18-12-15-6-1-2-8-17(15)14-26(18)32(28,29)20-10-5-11-31-20/h1-11,18,22H,12-14H2,(H,25,27)/t18-/m0/s1.

What are the key properties of (3S)-N-[[2-(difluoromethoxy)phenyl]methyl]-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?

(3S)-N-[[2-(difluoromethoxy)phenyl]methyl]-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 478.54 g/mol, XLogP of 3.78, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[[2-(difluoromethoxy)phenyl]methyl]-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 55941308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).