4-[4-[(2R)-2-(6-chloroindol-1-yl)propanoyl]piperazin-1-yl]-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide;molecular hydrogen

C₂₃H₂₅ClN₆O₃S₂ — CID 159615559

About 4-[4-[(2R)-2-(6-chloroindol-1-yl)propanoyl]piperazin-1-yl]-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide;molecular hydrogen

4-[4-[(2R)-2-(6-chloroindol-1-yl)propanoyl]piperazin-1-yl]-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide;molecular hydrogen (PubChem CID 159615559) has the molecular formula C₂₃H₂₅ClN₆O₃S₂ and a molecular weight of 533.08 g/mol. Its IUPAC name is 4-[4-[(2R)-2-(6-chloroindol-1-yl)propanoyl]piperazin-1-yl]-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide;molecular hydrogen.

Molecular Properties

• Compound Name: 4-[4-[(2R)-2-(6-chloroindol-1-yl)propanoyl]piperazin-1-yl]-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide;molecular hydrogen
• PubChem CID: 159615559
• Molecular Formula: C₂₃H₂₅ClN₆O₃S₂
• Molecular Weight: 533.08 g/mol
• Exact Mass: 532.11
• IUPAC Name: 4-[4-[(2R)-2-(6-chloroindol-1-yl)propanoyl]piperazin-1-yl]-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide;molecular hydrogen
• SMILES: C[C@H](C(=O)N1CCN(c2ccc(S(=O)(=O)Nc3nncs3)cc2)CC1)n1ccc2ccc(Cl)cc21.[H][H]
• InChI: InChI=1S/C23H23ClN6O3S2.H2/c1-16(30-9-8-17-2-3-18(24)14-21(17)30)22(31)29-12-10-28(11-13-29)19-4-6-20(7-5-19)35(32,33)27-23-26-25-15-34-23;/h2-9,14-16H,10-13H2,1H3,(H,26,27);1H/t16-;/m1./s1
• InChIKey: MNFWVYMFLZQZLC-PKLMIRHRSA-N
• XLogP: 4.10
• TPSA: 100.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.08
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 4-[4-[(2R)-2-(6-chloroindol-1-yl)propanoyl]piperazin-1-yl]-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide;molecular hydrogen (CID 159615559) is 4-[4-[(2R)-2-(6-chloroindol-1-yl)propanoyl]piperazin-1-yl]-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide;molecular hydrogen.

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

The canonical SMILES for 4-[4-[(2R)-2-(6-chloroindol-1-yl)propanoyl]piperazin-1-yl]-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide;molecular hydrogen is C[C@H](C(=O)N1CCN(c2ccc(S(=O)(=O)Nc3nncs3)cc2)CC1)n1ccc2ccc(Cl)cc21.[H][H].

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

The InChIKey is MNFWVYMFLZQZLC-PKLMIRHRSA-N. The full InChI is InChI=1S/C23H23ClN6O3S2.H2/c1-16(30-9-8-17-2-3-18(24)14-21(17)30)22(31)29-12-10-28(11-13-29)19-4-6-20(7-5-19)35(32,33)27-23-26-25-15-34-23;/h2-9,14-16H,10-13H2,1H3,(H,26,27);1H/t16-;/m1./s1.

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

4-[4-[(2R)-2-(6-chloroindol-1-yl)propanoyl]piperazin-1-yl]-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide;molecular hydrogen has a molecular weight of 533.08 g/mol, XLogP of 4.10, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[(2R)-2-(6-chloroindol-1-yl)propanoyl]piperazin-1-yl]-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide;molecular hydrogen is sourced from PubChem (CID 159615559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159615559 — identifiers, structure, computed properties (public domain)

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