(4S)-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-N-(6-propan-2-yloxy-2-pyridinyl)-3,4-dihydro-2H-chromene-7-sulfonamide

C28H27F3N4O4S — CID 126650131

About (4S)-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-N-(6-propan-2-yloxy-2-pyridinyl)-3,4-dihydro-2H-chromene-7-sulfonamide

(4S)-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-N-(6-propan-2-yloxy-2-pyridinyl)-3,4-dihydro-2H-chromene-7-sulfonamide (PubChem CID 126650131) has the molecular formula C28H27F3N4O4S and a molecular weight of 572.61 g/mol. Its IUPAC name is (4S)-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-N-(6-propan-2-yloxy-2-pyridinyl)-3,4-dihydro-2H-chromene-7-sulfonamide.

Molecular Properties

• Compound Name: (4S)-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-N-(6-propan-2-yloxy-2-pyridinyl)-3,4-dihydro-2H-chromene-7-sulfonamide
• PubChem CID: 126650131
• Molecular Formula: C28H27F3N4O4S
• Molecular Weight: 572.61 g/mol
• Exact Mass: 572.17
• IUPAC Name: (4S)-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-N-(6-propan-2-yloxy-2-pyridinyl)-3,4-dihydro-2H-chromene-7-sulfonamide
• SMILES: CC(C)Oc1cccc(NS(=O)(=O)c2ccc3c(c2)OCC[C@H]3c2ccc(C(F)(F)F)cc2-c2ccnn2C)n1
• InChI: InChI=1S/C28H27F3N4O4S/c1-17(2)39-27-6-4-5-26(33-27)34-40(36,37)19-8-10-22-21(12-14-38-25(22)16-19)20-9-7-18(28(29,30)31)15-23(20)24-11-13-32-35(24)3/h4-11,13,15-17,21H,12,14H2,1-3H3,(H,33,34)/t21-/m0/s1
• InChIKey: XAWZVFQFKGBLFT-NRFANRHFSA-N
• XLogP: 6.00
• TPSA: 95.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.61
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-N-(6-propan-2-yloxy-2-pyridinyl)-3,4-dihydro-2H-chromene-7-sulfonamide?

The IUPAC name of (4S)-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-N-(6-propan-2-yloxy-2-pyridinyl)-3,4-dihydro-2H-chromene-7-sulfonamide (CID 126650131) is (4S)-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-N-(6-propan-2-yloxy-2-pyridinyl)-3,4-dihydro-2H-chromene-7-sulfonamide.

What is the SMILES notation for (4S)-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-N-(6-propan-2-yloxy-2-pyridinyl)-3,4-dihydro-2H-chromene-7-sulfonamide?

The canonical SMILES for (4S)-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-N-(6-propan-2-yloxy-2-pyridinyl)-3,4-dihydro-2H-chromene-7-sulfonamide is CC(C)Oc1cccc(NS(=O)(=O)c2ccc3c(c2)OCC[C@H]3c2ccc(C(F)(F)F)cc2-c2ccnn2C)n1.

What is the InChIKey of (4S)-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-N-(6-propan-2-yloxy-2-pyridinyl)-3,4-dihydro-2H-chromene-7-sulfonamide?

The InChIKey is XAWZVFQFKGBLFT-NRFANRHFSA-N. The full InChI is InChI=1S/C28H27F3N4O4S/c1-17(2)39-27-6-4-5-26(33-27)34-40(36,37)19-8-10-22-21(12-14-38-25(22)16-19)20-9-7-18(28(29,30)31)15-23(20)24-11-13-32-35(24)3/h4-11,13,15-17,21H,12,14H2,1-3H3,(H,33,34)/t21-/m0/s1.

What are the key properties of (4S)-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-N-(6-propan-2-yloxy-2-pyridinyl)-3,4-dihydro-2H-chromene-7-sulfonamide?

(4S)-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-N-(6-propan-2-yloxy-2-pyridinyl)-3,4-dihydro-2H-chromene-7-sulfonamide has a molecular weight of 572.61 g/mol, XLogP of 6.00, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-N-(6-propan-2-yloxy-2-pyridinyl)-3,4-dihydro-2H-chromene-7-sulfonamide is sourced from PubChem (CID 126650131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).