4-[(3S)-4-[(2S)-2-(6-chloroindol-1-yl)propanoyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen

C25H32ClN5O3S2 — CID 159884291

About 4-[(3S)-4-[(2S)-2-(6-chloroindol-1-yl)propanoyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen

4-[(3S)-4-[(2S)-2-(6-chloroindol-1-yl)propanoyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen (PubChem CID 159884291) has the molecular formula C25H32ClN5O3S2 and a molecular weight of 550.15 g/mol. Its IUPAC name is 4-[(3S)-4-[(2S)-2-(6-chloroindol-1-yl)propanoyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen.

Molecular Properties

• Compound Name: 4-[(3S)-4-[(2S)-2-(6-chloroindol-1-yl)propanoyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen
• PubChem CID: 159884291
• Molecular Formula: C25H32ClN5O3S2
• Molecular Weight: 550.15 g/mol
• Exact Mass: 549.16
• IUPAC Name: 4-[(3S)-4-[(2S)-2-(6-chloroindol-1-yl)propanoyl]-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)[C@H](C)n1ccc2ccc(Cl)cc21.[H][H].[H][H].[H][H]
• InChI: InChI=1S/C25H26ClN5O3S2.3H2/c1-17-16-29(21-5-7-22(8-6-21)36(33,34)28-25-27-10-14-35-25)12-13-30(17)24(32)18(2)31-11-9-19-3-4-20(26)15-23(19)31;;;/h3-11,14-15,17-18H,12-13,16H2,1-2H3,(H,27,28);3*1H/t17-,18-;;;/m0.../s1
• InChIKey: NTXVHYKYAYDIPM-NCXIRTITSA-N
• XLogP: 5.59
• TPSA: 87.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.15
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-[(3S)-4-[(2S)-2-(6-chloroindol-1-yl)propanoyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen (CID 159884291) is 4-[(3S)-4-[(2S)-2-(6-chloroindol-1-yl)propanoyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen.

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

The canonical SMILES for 4-[(3S)-4-[(2S)-2-(6-chloroindol-1-yl)propanoyl]-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)[C@H](C)n1ccc2ccc(Cl)cc21.[H][H].[H][H].[H][H].

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

The InChIKey is NTXVHYKYAYDIPM-NCXIRTITSA-N. The full InChI is InChI=1S/C25H26ClN5O3S2.3H2/c1-17-16-29(21-5-7-22(8-6-21)36(33,34)28-25-27-10-14-35-25)12-13-30(17)24(32)18(2)31-11-9-19-3-4-20(26)15-23(19)31;;;/h3-11,14-15,17-18H,12-13,16H2,1-2H3,(H,27,28);3*1H/t17-,18-;;;/m0.../s1.

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

4-[(3S)-4-[(2S)-2-(6-chloroindol-1-yl)propanoyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen has a molecular weight of 550.15 g/mol, XLogP of 5.59, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3S)-4-[(2S)-2-(6-chloroindol-1-yl)propanoyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen is sourced from PubChem (CID 159884291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).