4-[(3S)-4-[2-(7-chloroindol-1-yl)acetyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen

C24H28ClN5O3S2 — CID 160780513

About 4-[(3S)-4-[2-(7-chloroindol-1-yl)acetyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen

4-[(3S)-4-[2-(7-chloroindol-1-yl)acetyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen (PubChem CID 160780513) has the molecular formula C24H28ClN5O3S2 and a molecular weight of 534.11 g/mol. Its IUPAC name is 4-[(3S)-4-[2-(7-chloroindol-1-yl)acetyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen.

Molecular Properties

• Compound Name: 4-[(3S)-4-[2-(7-chloroindol-1-yl)acetyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen
• PubChem CID: 160780513
• Molecular Formula: C24H28ClN5O3S2
• Molecular Weight: 534.11 g/mol
• Exact Mass: 533.13
• IUPAC Name: 4-[(3S)-4-[2-(7-chloroindol-1-yl)acetyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen
• SMILES: C[C@H]1CN(c2ccc(S(=O)(=O)Nc3nccs3)cc2)CCN1C(=O)Cn1ccc2cccc(Cl)c21.[H][H].[H][H]
• InChI: InChI=1S/C24H24ClN5O3S2.2H2/c1-17-15-28(19-5-7-20(8-6-19)35(32,33)27-24-26-10-14-34-24)12-13-30(17)22(31)16-29-11-9-18-3-2-4-21(25)23(18)29;;/h2-11,14,17H,12-13,15-16H2,1H3,(H,26,27);2*1H/t17-;;/m0../s1
• InChIKey: SAMYWDBBDLKFOM-RMRYJAPISA-N
• XLogP: 4.78
• TPSA: 87.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.11
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-4-[2-(7-chloroindol-1-yl)acetyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen?

The IUPAC name of 4-[(3S)-4-[2-(7-chloroindol-1-yl)acetyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen (CID 160780513) is 4-[(3S)-4-[2-(7-chloroindol-1-yl)acetyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen.

What is the SMILES notation for 4-[(3S)-4-[2-(7-chloroindol-1-yl)acetyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen?

The canonical SMILES for 4-[(3S)-4-[2-(7-chloroindol-1-yl)acetyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen is C[C@H]1CN(c2ccc(S(=O)(=O)Nc3nccs3)cc2)CCN1C(=O)Cn1ccc2cccc(Cl)c21.[H][H].[H][H].

What is the InChIKey of 4-[(3S)-4-[2-(7-chloroindol-1-yl)acetyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen?

The InChIKey is SAMYWDBBDLKFOM-RMRYJAPISA-N. The full InChI is InChI=1S/C24H24ClN5O3S2.2H2/c1-17-15-28(19-5-7-20(8-6-19)35(32,33)27-24-26-10-14-34-24)12-13-30(17)22(31)16-29-11-9-18-3-2-4-21(25)23(18)29;;/h2-11,14,17H,12-13,15-16H2,1H3,(H,26,27);2*1H/t17-;;/m0../s1.

What are the key properties of 4-[(3S)-4-[2-(7-chloroindol-1-yl)acetyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen?

4-[(3S)-4-[2-(7-chloroindol-1-yl)acetyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen has a molecular weight of 534.11 g/mol, XLogP of 4.78, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3S)-4-[2-(7-chloroindol-1-yl)acetyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen is sourced from PubChem (CID 160780513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).