molecular hydrogen;4-[2-oxo-4-[(2R)-2-[6-(trifluoromethyl)indol-1-yl]propanoyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide

C25H26F3N5O4S2 — CID 157485265

About molecular hydrogen;4-[2-oxo-4-[(2R)-2-[6-(trifluoromethyl)indol-1-yl]propanoyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide

molecular hydrogen;4-[2-oxo-4-[(2R)-2-[6-(trifluoromethyl)indol-1-yl]propanoyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 157485265) has the molecular formula C25H26F3N5O4S2 and a molecular weight of 581.64 g/mol. Its IUPAC name is molecular hydrogen;4-[2-oxo-4-[(2R)-2-[6-(trifluoromethyl)indol-1-yl]propanoyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

• Compound Name: molecular hydrogen;4-[2-oxo-4-[(2R)-2-[6-(trifluoromethyl)indol-1-yl]propanoyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
• PubChem CID: 157485265
• Molecular Formula: C25H26F3N5O4S2
• Molecular Weight: 581.64 g/mol
• Exact Mass: 581.14
• IUPAC Name: molecular hydrogen;4-[2-oxo-4-[(2R)-2-[6-(trifluoromethyl)indol-1-yl]propanoyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
• SMILES: C[C@H](C(=O)N1CCN(c2ccc(S(=O)(=O)Nc3nccs3)cc2)C(=O)C1)n1ccc2ccc(C(F)(F)F)cc21.[H][H].[H][H]
• InChI: InChI=1S/C25H22F3N5O4S2.2H2/c1-16(32-10-8-17-2-3-18(14-21(17)32)25(26,27)28)23(35)31-11-12-33(22(34)15-31)19-4-6-20(7-5-19)39(36,37)30-24-29-9-13-38-24;;/h2-10,13-14,16H,11-12,15H2,1H3,(H,29,30);2*1H/t16-;;/m1../s1
• InChIKey: BWQGWBVCJPFBAH-GGMCWBHBSA-N
• XLogP: 4.85
• TPSA: 104.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.64
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of molecular hydrogen;4-[2-oxo-4-[(2R)-2-[6-(trifluoromethyl)indol-1-yl]propanoyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide?

The IUPAC name of molecular hydrogen;4-[2-oxo-4-[(2R)-2-[6-(trifluoromethyl)indol-1-yl]propanoyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide (CID 157485265) is molecular hydrogen;4-[2-oxo-4-[(2R)-2-[6-(trifluoromethyl)indol-1-yl]propanoyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide.

What is the SMILES notation for molecular hydrogen;4-[2-oxo-4-[(2R)-2-[6-(trifluoromethyl)indol-1-yl]propanoyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide?

The canonical SMILES for molecular hydrogen;4-[2-oxo-4-[(2R)-2-[6-(trifluoromethyl)indol-1-yl]propanoyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide is C[C@H](C(=O)N1CCN(c2ccc(S(=O)(=O)Nc3nccs3)cc2)C(=O)C1)n1ccc2ccc(C(F)(F)F)cc21.[H][H].[H][H].

What is the InChIKey of molecular hydrogen;4-[2-oxo-4-[(2R)-2-[6-(trifluoromethyl)indol-1-yl]propanoyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide?

The InChIKey is BWQGWBVCJPFBAH-GGMCWBHBSA-N. The full InChI is InChI=1S/C25H22F3N5O4S2.2H2/c1-16(32-10-8-17-2-3-18(14-21(17)32)25(26,27)28)23(35)31-11-12-33(22(34)15-31)19-4-6-20(7-5-19)39(36,37)30-24-29-9-13-38-24;;/h2-10,13-14,16H,11-12,15H2,1H3,(H,29,30);2*1H/t16-;;/m1../s1.

What are the key properties of molecular hydrogen;4-[2-oxo-4-[(2R)-2-[6-(trifluoromethyl)indol-1-yl]propanoyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide?

molecular hydrogen;4-[2-oxo-4-[(2R)-2-[6-(trifluoromethyl)indol-1-yl]propanoyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 581.64 g/mol, XLogP of 4.85, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for molecular hydrogen;4-[2-oxo-4-[(2R)-2-[6-(trifluoromethyl)indol-1-yl]propanoyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 157485265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).