4-[(3R)-4-[(2R)-2-(6-chloroindol-1-yl)propanoyl]-3-methyl-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide

C25H24ClN5O4S2 — CID 89178384

About 4-[(3R)-4-[(2R)-2-(6-chloroindol-1-yl)propanoyl]-3-methyl-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide

4-[(3R)-4-[(2R)-2-(6-chloroindol-1-yl)propanoyl]-3-methyl-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 89178384) has the molecular formula C25H24ClN5O4S2 and a molecular weight of 558.09 g/mol. Its IUPAC name is 4-[(3R)-4-[(2R)-2-(6-chloroindol-1-yl)propanoyl]-3-methyl-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

• Compound Name: 4-[(3R)-4-[(2R)-2-(6-chloroindol-1-yl)propanoyl]-3-methyl-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
• PubChem CID: 89178384
• Molecular Formula: C25H24ClN5O4S2
• Molecular Weight: 558.09 g/mol
• Exact Mass: 557.10
• IUPAC Name: 4-[(3R)-4-[(2R)-2-(6-chloroindol-1-yl)propanoyl]-3-methyl-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
• SMILES: C[C@@H]1C(=O)N(c2ccc(S(=O)(=O)Nc3nccs3)cc2)CCN1C(=O)[C@@H](C)n1ccc2ccc(Cl)cc21
• InChI: InChI=1S/C25H24ClN5O4S2/c1-16(29-11-9-18-3-4-19(26)15-22(18)29)23(32)30-12-13-31(24(33)17(30)2)20-5-7-21(8-6-20)37(34,35)28-25-27-10-14-36-25/h3-11,14-17H,12-13H2,1-2H3,(H,27,28)/t16-,17-/m1/s1
• InChIKey: MVSBGNUHPRCSOP-IAGOWNOFSA-N
• XLogP: 4.38
• TPSA: 104.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.09
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-4-[(2R)-2-(6-chloroindol-1-yl)propanoyl]-3-methyl-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide?

The IUPAC name of 4-[(3R)-4-[(2R)-2-(6-chloroindol-1-yl)propanoyl]-3-methyl-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide (CID 89178384) is 4-[(3R)-4-[(2R)-2-(6-chloroindol-1-yl)propanoyl]-3-methyl-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide.

What is the SMILES notation for 4-[(3R)-4-[(2R)-2-(6-chloroindol-1-yl)propanoyl]-3-methyl-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide?

The canonical SMILES for 4-[(3R)-4-[(2R)-2-(6-chloroindol-1-yl)propanoyl]-3-methyl-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide is C[C@@H]1C(=O)N(c2ccc(S(=O)(=O)Nc3nccs3)cc2)CCN1C(=O)[C@@H](C)n1ccc2ccc(Cl)cc21.

What is the InChIKey of 4-[(3R)-4-[(2R)-2-(6-chloroindol-1-yl)propanoyl]-3-methyl-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide?

The InChIKey is MVSBGNUHPRCSOP-IAGOWNOFSA-N. The full InChI is InChI=1S/C25H24ClN5O4S2/c1-16(29-11-9-18-3-4-19(26)15-22(18)29)23(32)30-12-13-31(24(33)17(30)2)20-5-7-21(8-6-20)37(34,35)28-25-27-10-14-36-25/h3-11,14-17H,12-13H2,1-2H3,(H,27,28)/t16-,17-/m1/s1.

What are the key properties of 4-[(3R)-4-[(2R)-2-(6-chloroindol-1-yl)propanoyl]-3-methyl-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide?

4-[(3R)-4-[(2R)-2-(6-chloroindol-1-yl)propanoyl]-3-methyl-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 558.09 g/mol, XLogP of 4.38, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3R)-4-[(2R)-2-(6-chloroindol-1-yl)propanoyl]-3-methyl-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 89178384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).