N-[5-[3-(2,2-dimethylpropoxy)phenyl]-4-(2-propan-2-ylphenyl)-1,3-thiazol-2-yl]-3-(1,1,1-trifluoropropan-2-ylamino)benzenesulfonamide

C32H36F3N3O3S2 — CID 174200633

About N-[5-[3-(2,2-dimethylpropoxy)phenyl]-4-(2-propan-2-ylphenyl)-1,3-thiazol-2-yl]-3-(1,1,1-trifluoropropan-2-ylamino)benzenesulfonamide

N-[5-[3-(2,2-dimethylpropoxy)phenyl]-4-(2-propan-2-ylphenyl)-1,3-thiazol-2-yl]-3-(1,1,1-trifluoropropan-2-ylamino)benzenesulfonamide (PubChem CID 174200633) has the molecular formula C32H36F3N3O3S2 and a molecular weight of 631.79 g/mol. Its IUPAC name is N-[5-[3-(2,2-dimethylpropoxy)phenyl]-4-(2-propan-2-ylphenyl)-1,3-thiazol-2-yl]-3-(1,1,1-trifluoropropan-2-ylamino)benzenesulfonamide.

Molecular Properties

• Compound Name: N-[5-[3-(2,2-dimethylpropoxy)phenyl]-4-(2-propan-2-ylphenyl)-1,3-thiazol-2-yl]-3-(1,1,1-trifluoropropan-2-ylamino)benzenesulfonamide
• PubChem CID: 174200633
• Molecular Formula: C32H36F3N3O3S2
• Molecular Weight: 631.79 g/mol
• Exact Mass: 631.22
• IUPAC Name: N-[5-[3-(2,2-dimethylpropoxy)phenyl]-4-(2-propan-2-ylphenyl)-1,3-thiazol-2-yl]-3-(1,1,1-trifluoropropan-2-ylamino)benzenesulfonamide
• SMILES: CC(C)c1ccccc1-c1nc(NS(=O)(=O)c2cccc(NC(C)C(F)(F)F)c2)sc1-c1cccc(OCC(C)(C)C)c1
• InChI: InChI=1S/C32H36F3N3O3S2/c1-20(2)26-15-7-8-16-27(26)28-29(22-11-9-13-24(17-22)41-19-31(4,5)6)42-30(37-28)38-43(39,40)25-14-10-12-23(18-25)36-21(3)32(33,34)35/h7-18,20-21,36H,19H2,1-6H3,(H,37,38)
• InChIKey: QQFMZSJAFAHIQR-UHFFFAOYSA-N
• XLogP: 9.19
• TPSA: 80.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.79
LogP ≤ 5	9.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulfonamide_F(1)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[3-(2,2-dimethylpropoxy)phenyl]-4-(2-propan-2-ylphenyl)-1,3-thiazol-2-yl]-3-(1,1,1-trifluoropropan-2-ylamino)benzenesulfonamide?

The IUPAC name of N-[5-[3-(2,2-dimethylpropoxy)phenyl]-4-(2-propan-2-ylphenyl)-1,3-thiazol-2-yl]-3-(1,1,1-trifluoropropan-2-ylamino)benzenesulfonamide (CID 174200633) is N-[5-[3-(2,2-dimethylpropoxy)phenyl]-4-(2-propan-2-ylphenyl)-1,3-thiazol-2-yl]-3-(1,1,1-trifluoropropan-2-ylamino)benzenesulfonamide.

What is the SMILES notation for N-[5-[3-(2,2-dimethylpropoxy)phenyl]-4-(2-propan-2-ylphenyl)-1,3-thiazol-2-yl]-3-(1,1,1-trifluoropropan-2-ylamino)benzenesulfonamide?

The canonical SMILES for N-[5-[3-(2,2-dimethylpropoxy)phenyl]-4-(2-propan-2-ylphenyl)-1,3-thiazol-2-yl]-3-(1,1,1-trifluoropropan-2-ylamino)benzenesulfonamide is CC(C)c1ccccc1-c1nc(NS(=O)(=O)c2cccc(NC(C)C(F)(F)F)c2)sc1-c1cccc(OCC(C)(C)C)c1.

What is the InChIKey of N-[5-[3-(2,2-dimethylpropoxy)phenyl]-4-(2-propan-2-ylphenyl)-1,3-thiazol-2-yl]-3-(1,1,1-trifluoropropan-2-ylamino)benzenesulfonamide?

The InChIKey is QQFMZSJAFAHIQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36F3N3O3S2/c1-20(2)26-15-7-8-16-27(26)28-29(22-11-9-13-24(17-22)41-19-31(4,5)6)42-30(37-28)38-43(39,40)25-14-10-12-23(18-25)36-21(3)32(33,34)35/h7-18,20-21,36H,19H2,1-6H3,(H,37,38).

What are the key properties of N-[5-[3-(2,2-dimethylpropoxy)phenyl]-4-(2-propan-2-ylphenyl)-1,3-thiazol-2-yl]-3-(1,1,1-trifluoropropan-2-ylamino)benzenesulfonamide?

N-[5-[3-(2,2-dimethylpropoxy)phenyl]-4-(2-propan-2-ylphenyl)-1,3-thiazol-2-yl]-3-(1,1,1-trifluoropropan-2-ylamino)benzenesulfonamide has a molecular weight of 631.79 g/mol, XLogP of 9.19, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[3-(2,2-dimethylpropoxy)phenyl]-4-(2-propan-2-ylphenyl)-1,3-thiazol-2-yl]-3-(1,1,1-trifluoropropan-2-ylamino)benzenesulfonamide is sourced from PubChem (CID 174200633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).