(4S)-4-[2-(3-methoxypropoxy)-4-(trifluoromethyl)phenyl]-N-pyrimidin-2-yl-3,4-dihydro-2H-chromene-7-sulfonamide;(4R)-4-[2-(3-methoxypropoxy)-4-(trifluoromethyl)phenyl]-N-pyrimidin-2-yl-3,4-dihydro-2H-chromene-7-sulfonamide

C48H48F6N6O10S2 — CID 161066041

About (4S)-4-[2-(3-methoxypropoxy)-4-(trifluoromethyl)phenyl]-N-pyrimidin-2-yl-3,4-dihydro-2H-chromene-7-sulfonamide;(4R)-4-[2-(3-methoxypropoxy)-4-(trifluoromethyl)phenyl]-N-pyrimidin-2-yl-3,4-dihydro-2H-chromene-7-sulfonamide

(4S)-4-[2-(3-methoxypropoxy)-4-(trifluoromethyl)phenyl]-N-pyrimidin-2-yl-3,4-dihydro-2H-chromene-7-sulfonamide;(4R)-4-[2-(3-methoxypropoxy)-4-(trifluoromethyl)phenyl]-N-pyrimidin-2-yl-3,4-dihydro-2H-chromene-7-sulfonamide (PubChem CID 161066041) has the molecular formula C48H48F6N6O10S2 and a molecular weight of 1047.07 g/mol. Its IUPAC name is (4S)-4-[2-(3-methoxypropoxy)-4-(trifluoromethyl)phenyl]-N-pyrimidin-2-yl-3,4-dihydro-2H-chromene-7-sulfonamide;(4R)-4-[2-(3-methoxypropoxy)-4-(trifluoromethyl)phenyl]-N-pyrimidin-2-yl-3,4-dihydro-2H-chromene-7-sulfonamide.

Molecular Properties

• Compound Name: (4S)-4-[2-(3-methoxypropoxy)-4-(trifluoromethyl)phenyl]-N-pyrimidin-2-yl-3,4-dihydro-2H-chromene-7-sulfonamide;(4R)-4-[2-(3-methoxypropoxy)-4-(trifluoromethyl)phenyl]-N-pyrimidin-2-yl-3,4-dihydro-2H-chromene-7-sulfonamide
• PubChem CID: 161066041
• Molecular Formula: C48H48F6N6O10S2
• Molecular Weight: 1047.07 g/mol
• Exact Mass: 1046.28
• IUPAC Name: (4S)-4-[2-(3-methoxypropoxy)-4-(trifluoromethyl)phenyl]-N-pyrimidin-2-yl-3,4-dihydro-2H-chromene-7-sulfonamide;(4R)-4-[2-(3-methoxypropoxy)-4-(trifluoromethyl)phenyl]-N-pyrimidin-2-yl-3,4-dihydro-2H-chromene-7-sulfonamide
• SMILES: COCCCOc1cc(C(F)(F)F)ccc1[C@@H]1CCOc2cc(S(=O)(=O)Nc3ncccn3)ccc21.COCCCOc1cc(C(F)(F)F)ccc1[C@H]1CCOc2cc(S(=O)(=O)Nc3ncccn3)ccc21
• InChI: InChI=1S/2C24H24F3N3O5S/c2*1-33-11-3-12-34-21-14-16(24(25,26)27)4-6-19(21)18-8-13-35-22-15-17(5-7-20(18)22)36(31,32)30-23-28-9-2-10-29-23/h2*2,4-7,9-10,14-15,18H,3,8,11-13H2,1H3,(H,28,29,30)/t2*18-/m10/s1
• InChIKey: UEANXFDQBSTKDX-JJMXQKMNSA-N
• XLogP: 9.25
• TPSA: 199.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1047.07
LogP ≤ 5	9.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[2-(3-methoxypropoxy)-4-(trifluoromethyl)phenyl]-N-pyrimidin-2-yl-3,4-dihydro-2H-chromene-7-sulfonamide;(4R)-4-[2-(3-methoxypropoxy)-4-(trifluoromethyl)phenyl]-N-pyrimidin-2-yl-3,4-dihydro-2H-chromene-7-sulfonamide?

The IUPAC name of (4S)-4-[2-(3-methoxypropoxy)-4-(trifluoromethyl)phenyl]-N-pyrimidin-2-yl-3,4-dihydro-2H-chromene-7-sulfonamide;(4R)-4-[2-(3-methoxypropoxy)-4-(trifluoromethyl)phenyl]-N-pyrimidin-2-yl-3,4-dihydro-2H-chromene-7-sulfonamide (CID 161066041) is (4S)-4-[2-(3-methoxypropoxy)-4-(trifluoromethyl)phenyl]-N-pyrimidin-2-yl-3,4-dihydro-2H-chromene-7-sulfonamide;(4R)-4-[2-(3-methoxypropoxy)-4-(trifluoromethyl)phenyl]-N-pyrimidin-2-yl-3,4-dihydro-2H-chromene-7-sulfonamide.

What is the SMILES notation for (4S)-4-[2-(3-methoxypropoxy)-4-(trifluoromethyl)phenyl]-N-pyrimidin-2-yl-3,4-dihydro-2H-chromene-7-sulfonamide;(4R)-4-[2-(3-methoxypropoxy)-4-(trifluoromethyl)phenyl]-N-pyrimidin-2-yl-3,4-dihydro-2H-chromene-7-sulfonamide?

The canonical SMILES for (4S)-4-[2-(3-methoxypropoxy)-4-(trifluoromethyl)phenyl]-N-pyrimidin-2-yl-3,4-dihydro-2H-chromene-7-sulfonamide;(4R)-4-[2-(3-methoxypropoxy)-4-(trifluoromethyl)phenyl]-N-pyrimidin-2-yl-3,4-dihydro-2H-chromene-7-sulfonamide is COCCCOc1cc(C(F)(F)F)ccc1[C@@H]1CCOc2cc(S(=O)(=O)Nc3ncccn3)ccc21.COCCCOc1cc(C(F)(F)F)ccc1[C@H]1CCOc2cc(S(=O)(=O)Nc3ncccn3)ccc21.

What is the InChIKey of (4S)-4-[2-(3-methoxypropoxy)-4-(trifluoromethyl)phenyl]-N-pyrimidin-2-yl-3,4-dihydro-2H-chromene-7-sulfonamide;(4R)-4-[2-(3-methoxypropoxy)-4-(trifluoromethyl)phenyl]-N-pyrimidin-2-yl-3,4-dihydro-2H-chromene-7-sulfonamide?

The InChIKey is UEANXFDQBSTKDX-JJMXQKMNSA-N. The full InChI is InChI=1S/2C24H24F3N3O5S/c2*1-33-11-3-12-34-21-14-16(24(25,26)27)4-6-19(21)18-8-13-35-22-15-17(5-7-20(18)22)36(31,32)30-23-28-9-2-10-29-23/h2*2,4-7,9-10,14-15,18H,3,8,11-13H2,1H3,(H,28,29,30)/t2*18-/m10/s1.

What are the key properties of (4S)-4-[2-(3-methoxypropoxy)-4-(trifluoromethyl)phenyl]-N-pyrimidin-2-yl-3,4-dihydro-2H-chromene-7-sulfonamide;(4R)-4-[2-(3-methoxypropoxy)-4-(trifluoromethyl)phenyl]-N-pyrimidin-2-yl-3,4-dihydro-2H-chromene-7-sulfonamide?

(4S)-4-[2-(3-methoxypropoxy)-4-(trifluoromethyl)phenyl]-N-pyrimidin-2-yl-3,4-dihydro-2H-chromene-7-sulfonamide;(4R)-4-[2-(3-methoxypropoxy)-4-(trifluoromethyl)phenyl]-N-pyrimidin-2-yl-3,4-dihydro-2H-chromene-7-sulfonamide has a molecular weight of 1047.07 g/mol, XLogP of 9.25, 18 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[2-(3-methoxypropoxy)-4-(trifluoromethyl)phenyl]-N-pyrimidin-2-yl-3,4-dihydro-2H-chromene-7-sulfonamide;(4R)-4-[2-(3-methoxypropoxy)-4-(trifluoromethyl)phenyl]-N-pyrimidin-2-yl-3,4-dihydro-2H-chromene-7-sulfonamide is sourced from PubChem (CID 161066041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).