N-[1-[(3R,4R)-3-(azetidin-1-yl)-4-benzyl-7-fluoro-3,4-dihydro-2H-chromen-6-yl]azetidin-3-yl]-5-fluoropyridine-3-sulfonamide

C27H28F2N4O3S — CID 118023179

About N-[1-[(3R,4R)-3-(azetidin-1-yl)-4-benzyl-7-fluoro-3,4-dihydro-2H-chromen-6-yl]azetidin-3-yl]-5-fluoropyridine-3-sulfonamide

N-[1-[(3R,4R)-3-(azetidin-1-yl)-4-benzyl-7-fluoro-3,4-dihydro-2H-chromen-6-yl]azetidin-3-yl]-5-fluoropyridine-3-sulfonamide (PubChem CID 118023179) has the molecular formula C27H28F2N4O3S and a molecular weight of 526.61 g/mol. Its IUPAC name is N-[1-[(3R,4R)-3-(azetidin-1-yl)-4-benzyl-7-fluoro-3,4-dihydro-2H-chromen-6-yl]azetidin-3-yl]-5-fluoropyridine-3-sulfonamide.

Molecular Properties

• Compound Name: N-[1-[(3R,4R)-3-(azetidin-1-yl)-4-benzyl-7-fluoro-3,4-dihydro-2H-chromen-6-yl]azetidin-3-yl]-5-fluoropyridine-3-sulfonamide
• PubChem CID: 118023179
• Molecular Formula: C27H28F2N4O3S
• Molecular Weight: 526.61 g/mol
• Exact Mass: 526.19
• IUPAC Name: N-[1-[(3R,4R)-3-(azetidin-1-yl)-4-benzyl-7-fluoro-3,4-dihydro-2H-chromen-6-yl]azetidin-3-yl]-5-fluoropyridine-3-sulfonamide
• SMILES: O=S(=O)(NC1CN(c2cc3c(cc2F)OC[C@H](N2CCC2)[C@@H]3Cc2ccccc2)C1)c1cncc(F)c1
• InChI: InChI=1S/C27H28F2N4O3S/c28-19-10-21(14-30-13-19)37(34,35)31-20-15-33(16-20)25-11-23-22(9-18-5-2-1-3-6-18)26(32-7-4-8-32)17-36-27(23)12-24(25)29/h1-3,5-6,10-14,20,22,26,31H,4,7-9,15-17H2/t22-,26+/m1/s1
• InChIKey: SITJHRHZACERJP-GJZUVCINSA-N
• XLogP: 3.32
• TPSA: 74.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.61
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3R,4R)-3-(azetidin-1-yl)-4-benzyl-7-fluoro-3,4-dihydro-2H-chromen-6-yl]azetidin-3-yl]-5-fluoropyridine-3-sulfonamide?

The IUPAC name of N-[1-[(3R,4R)-3-(azetidin-1-yl)-4-benzyl-7-fluoro-3,4-dihydro-2H-chromen-6-yl]azetidin-3-yl]-5-fluoropyridine-3-sulfonamide (CID 118023179) is N-[1-[(3R,4R)-3-(azetidin-1-yl)-4-benzyl-7-fluoro-3,4-dihydro-2H-chromen-6-yl]azetidin-3-yl]-5-fluoropyridine-3-sulfonamide.

What is the SMILES notation for N-[1-[(3R,4R)-3-(azetidin-1-yl)-4-benzyl-7-fluoro-3,4-dihydro-2H-chromen-6-yl]azetidin-3-yl]-5-fluoropyridine-3-sulfonamide?

The canonical SMILES for N-[1-[(3R,4R)-3-(azetidin-1-yl)-4-benzyl-7-fluoro-3,4-dihydro-2H-chromen-6-yl]azetidin-3-yl]-5-fluoropyridine-3-sulfonamide is O=S(=O)(NC1CN(c2cc3c(cc2F)OC[C@H](N2CCC2)[C@@H]3Cc2ccccc2)C1)c1cncc(F)c1.

What is the InChIKey of N-[1-[(3R,4R)-3-(azetidin-1-yl)-4-benzyl-7-fluoro-3,4-dihydro-2H-chromen-6-yl]azetidin-3-yl]-5-fluoropyridine-3-sulfonamide?

The InChIKey is SITJHRHZACERJP-GJZUVCINSA-N. The full InChI is InChI=1S/C27H28F2N4O3S/c28-19-10-21(14-30-13-19)37(34,35)31-20-15-33(16-20)25-11-23-22(9-18-5-2-1-3-6-18)26(32-7-4-8-32)17-36-27(23)12-24(25)29/h1-3,5-6,10-14,20,22,26,31H,4,7-9,15-17H2/t22-,26+/m1/s1.

What are the key properties of N-[1-[(3R,4R)-3-(azetidin-1-yl)-4-benzyl-7-fluoro-3,4-dihydro-2H-chromen-6-yl]azetidin-3-yl]-5-fluoropyridine-3-sulfonamide?

N-[1-[(3R,4R)-3-(azetidin-1-yl)-4-benzyl-7-fluoro-3,4-dihydro-2H-chromen-6-yl]azetidin-3-yl]-5-fluoropyridine-3-sulfonamide has a molecular weight of 526.61 g/mol, XLogP of 3.32, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(3R,4R)-3-(azetidin-1-yl)-4-benzyl-7-fluoro-3,4-dihydro-2H-chromen-6-yl]azetidin-3-yl]-5-fluoropyridine-3-sulfonamide is sourced from PubChem (CID 118023179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).