4-[4-[(2S)-2-(6-chloroindol-1-yl)propanoyl]piperazin-1-yl]-N-pyrimidin-2-ylbenzenesulfonamide;molecular hydrogen

C25H27ClN6O3S — CID 160915689

About 4-[4-[(2S)-2-(6-chloroindol-1-yl)propanoyl]piperazin-1-yl]-N-pyrimidin-2-ylbenzenesulfonamide;molecular hydrogen

4-[4-[(2S)-2-(6-chloroindol-1-yl)propanoyl]piperazin-1-yl]-N-pyrimidin-2-ylbenzenesulfonamide;molecular hydrogen (PubChem CID 160915689) has the molecular formula C25H27ClN6O3S and a molecular weight of 527.05 g/mol. Its IUPAC name is 4-[4-[(2S)-2-(6-chloroindol-1-yl)propanoyl]piperazin-1-yl]-N-pyrimidin-2-ylbenzenesulfonamide;molecular hydrogen.

Molecular Properties

• Compound Name: 4-[4-[(2S)-2-(6-chloroindol-1-yl)propanoyl]piperazin-1-yl]-N-pyrimidin-2-ylbenzenesulfonamide;molecular hydrogen
• PubChem CID: 160915689
• Molecular Formula: C25H27ClN6O3S
• Molecular Weight: 527.05 g/mol
• Exact Mass: 526.16
• IUPAC Name: 4-[4-[(2S)-2-(6-chloroindol-1-yl)propanoyl]piperazin-1-yl]-N-pyrimidin-2-ylbenzenesulfonamide;molecular hydrogen
• SMILES: C[C@@H](C(=O)N1CCN(c2ccc(S(=O)(=O)Nc3ncccn3)cc2)CC1)n1ccc2ccc(Cl)cc21.[H][H]
• InChI: InChI=1S/C25H25ClN6O3S.H2/c1-18(32-12-9-19-3-4-20(26)17-23(19)32)24(33)31-15-13-30(14-16-31)21-5-7-22(8-6-21)36(34,35)29-25-27-10-2-11-28-25;/h2-12,17-18H,13-16H2,1H3,(H,27,28,29);1H/t18-;/m0./s1
• InChIKey: SRJIXWGSHJDTMA-FERBBOLQSA-N
• XLogP: 4.04
• TPSA: 100.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.05
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2S)-2-(6-chloroindol-1-yl)propanoyl]piperazin-1-yl]-N-pyrimidin-2-ylbenzenesulfonamide;molecular hydrogen?

The IUPAC name of 4-[4-[(2S)-2-(6-chloroindol-1-yl)propanoyl]piperazin-1-yl]-N-pyrimidin-2-ylbenzenesulfonamide;molecular hydrogen (CID 160915689) is 4-[4-[(2S)-2-(6-chloroindol-1-yl)propanoyl]piperazin-1-yl]-N-pyrimidin-2-ylbenzenesulfonamide;molecular hydrogen.

What is the SMILES notation for 4-[4-[(2S)-2-(6-chloroindol-1-yl)propanoyl]piperazin-1-yl]-N-pyrimidin-2-ylbenzenesulfonamide;molecular hydrogen?

The canonical SMILES for 4-[4-[(2S)-2-(6-chloroindol-1-yl)propanoyl]piperazin-1-yl]-N-pyrimidin-2-ylbenzenesulfonamide;molecular hydrogen is C[C@@H](C(=O)N1CCN(c2ccc(S(=O)(=O)Nc3ncccn3)cc2)CC1)n1ccc2ccc(Cl)cc21.[H][H].

What is the InChIKey of 4-[4-[(2S)-2-(6-chloroindol-1-yl)propanoyl]piperazin-1-yl]-N-pyrimidin-2-ylbenzenesulfonamide;molecular hydrogen?

The InChIKey is SRJIXWGSHJDTMA-FERBBOLQSA-N. The full InChI is InChI=1S/C25H25ClN6O3S.H2/c1-18(32-12-9-19-3-4-20(26)17-23(19)32)24(33)31-15-13-30(14-16-31)21-5-7-22(8-6-21)36(34,35)29-25-27-10-2-11-28-25;/h2-12,17-18H,13-16H2,1H3,(H,27,28,29);1H/t18-;/m0./s1.

What are the key properties of 4-[4-[(2S)-2-(6-chloroindol-1-yl)propanoyl]piperazin-1-yl]-N-pyrimidin-2-ylbenzenesulfonamide;molecular hydrogen?

4-[4-[(2S)-2-(6-chloroindol-1-yl)propanoyl]piperazin-1-yl]-N-pyrimidin-2-ylbenzenesulfonamide;molecular hydrogen has a molecular weight of 527.05 g/mol, XLogP of 4.04, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[(2S)-2-(6-chloroindol-1-yl)propanoyl]piperazin-1-yl]-N-pyrimidin-2-ylbenzenesulfonamide;molecular hydrogen is sourced from PubChem (CID 160915689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).