N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-4-[4-[2-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]benzenesulfonamide

C31H27F3N4O3S2 — CID 10746499

About N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-4-[4-[2-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]benzenesulfonamide

N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-4-[4-[2-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]benzenesulfonamide (PubChem CID 10746499) has the molecular formula C31H27F3N4O3S2 and a molecular weight of 624.71 g/mol. Its IUPAC name is N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-4-[4-[2-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]benzenesulfonamide.

Molecular Properties

• Compound Name: N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-4-[4-[2-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]benzenesulfonamide
• PubChem CID: 10746499
• Molecular Formula: C31H27F3N4O3S2
• Molecular Weight: 624.71 g/mol
• Exact Mass: 624.15
• IUPAC Name: N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-4-[4-[2-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]benzenesulfonamide
• SMILES: O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-c2nc(-c3ccccc3C(F)(F)F)cs2)cc1
• InChI: InChI=1S/C31H27F3N4O3S2/c32-31(33,34)27-6-2-1-5-26(27)28-20-42-30(37-28)22-9-13-25(14-10-22)43(40,41)38-24-11-7-21(8-12-24)15-17-36-19-29(39)23-4-3-16-35-18-23/h1-14,16,18,20,29,36,38-39H,15,17,19H2/t29-/m0/s1
• InChIKey: LJHFZRFLGDYKHF-LJAQVGFWSA-N
• XLogP: 6.56
• TPSA: 104.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.71
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-4-[4-[2-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]benzenesulfonamide?

The IUPAC name of N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-4-[4-[2-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]benzenesulfonamide (CID 10746499) is N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-4-[4-[2-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]benzenesulfonamide.

What is the SMILES notation for N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-4-[4-[2-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]benzenesulfonamide?

The canonical SMILES for N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-4-[4-[2-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]benzenesulfonamide is O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-c2nc(-c3ccccc3C(F)(F)F)cs2)cc1.

What is the InChIKey of N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-4-[4-[2-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]benzenesulfonamide?

The InChIKey is LJHFZRFLGDYKHF-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H27F3N4O3S2/c32-31(33,34)27-6-2-1-5-26(27)28-20-42-30(37-28)22-9-13-25(14-10-22)43(40,41)38-24-11-7-21(8-12-24)15-17-36-19-29(39)23-4-3-16-35-18-23/h1-14,16,18,20,29,36,38-39H,15,17,19H2/t29-/m0/s1.

What are the key properties of N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-4-[4-[2-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]benzenesulfonamide?

N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-4-[4-[2-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]benzenesulfonamide has a molecular weight of 624.71 g/mol, XLogP of 6.56, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-4-[4-[2-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]benzenesulfonamide is sourced from PubChem (CID 10746499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).