(3R)-N-[(4-bromophenyl)methyl]-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide

C23H20BrFN2O3S — CID 40816785

About (3R)-N-[(4-bromophenyl)methyl]-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3R)-N-[(4-bromophenyl)methyl]-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 40816785) has the molecular formula C23H20BrFN2O3S and a molecular weight of 503.39 g/mol. Its IUPAC name is (3R)-N-[(4-bromophenyl)methyl]-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

• Compound Name: (3R)-N-[(4-bromophenyl)methyl]-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
• PubChem CID: 40816785
• Molecular Formula: C23H20BrFN2O3S
• Molecular Weight: 503.39 g/mol
• Exact Mass: 502.04
• IUPAC Name: (3R)-N-[(4-bromophenyl)methyl]-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
• SMILES: O=C(NCc1ccc(Br)cc1)[C@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc(F)cc1
• InChI: InChI=1S/C23H20BrFN2O3S/c24-19-7-5-16(6-8-19)14-26-23(28)22-13-17-3-1-2-4-18(17)15-27(22)31(29,30)21-11-9-20(25)10-12-21/h1-12,22H,13-15H2,(H,26,28)/t22-/m1/s1
• InChIKey: KOZQJSNNRROCTM-JOCHJYFZSA-N
• XLogP: 4.02
• TPSA: 66.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.39
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(4-bromophenyl)methyl]-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The IUPAC name of (3R)-N-[(4-bromophenyl)methyl]-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 40816785) is (3R)-N-[(4-bromophenyl)methyl]-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.

What is the SMILES notation for (3R)-N-[(4-bromophenyl)methyl]-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The canonical SMILES for (3R)-N-[(4-bromophenyl)methyl]-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is O=C(NCc1ccc(Br)cc1)[C@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc(F)cc1.

What is the InChIKey of (3R)-N-[(4-bromophenyl)methyl]-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The InChIKey is KOZQJSNNRROCTM-JOCHJYFZSA-N. The full InChI is InChI=1S/C23H20BrFN2O3S/c24-19-7-5-16(6-8-19)14-26-23(28)22-13-17-3-1-2-4-18(17)15-27(22)31(29,30)21-11-9-20(25)10-12-21/h1-12,22H,13-15H2,(H,26,28)/t22-/m1/s1.

What are the key properties of (3R)-N-[(4-bromophenyl)methyl]-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?

(3R)-N-[(4-bromophenyl)methyl]-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 503.39 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-[(4-bromophenyl)methyl]-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 40816785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).