3-[1-acetylsulfinamoyl-4-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]piperidin-4-yl]benzoic acid

C24H24Cl2N4O5S — CID 163493537

About 3-[1-acetylsulfinamoyl-4-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]piperidin-4-yl]benzoic acid

3-[1-acetylsulfinamoyl-4-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]piperidin-4-yl]benzoic acid (PubChem CID 163493537) has the molecular formula C24H24Cl2N4O5S and a molecular weight of 551.45 g/mol. Its IUPAC name is 3-[1-acetylsulfinamoyl-4-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]piperidin-4-yl]benzoic acid.

Molecular Properties

• Compound Name: 3-[1-acetylsulfinamoyl-4-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]piperidin-4-yl]benzoic acid
• PubChem CID: 163493537
• Molecular Formula: C24H24Cl2N4O5S
• Molecular Weight: 551.45 g/mol
• Exact Mass: 550.08
• IUPAC Name: 3-[1-acetylsulfinamoyl-4-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]piperidin-4-yl]benzoic acid
• SMILES: CC(=O)NS(=O)N1CCC(NC(=O)c2cc3c(Cl)c(Cl)ccc3n2C)(c2cccc(C(=O)O)c2)CC1
• InChI: InChI=1S/C24H24Cl2N4O5S/c1-14(31)28-36(35)30-10-8-24(9-11-30,16-5-3-4-15(12-16)23(33)34)27-22(32)20-13-17-19(29(20)2)7-6-18(25)21(17)26/h3-7,12-13H,8-11H2,1-2H3,(H,27,32)(H,28,31)(H,33,34)
• InChIKey: CORJCVXJCHPLRT-UHFFFAOYSA-N
• XLogP: 3.62
• TPSA: 120.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.45
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[1-acetylsulfinamoyl-4-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]piperidin-4-yl]benzoic acid?

The IUPAC name of 3-[1-acetylsulfinamoyl-4-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]piperidin-4-yl]benzoic acid (CID 163493537) is 3-[1-acetylsulfinamoyl-4-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]piperidin-4-yl]benzoic acid.

What is the SMILES notation for 3-[1-acetylsulfinamoyl-4-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]piperidin-4-yl]benzoic acid?

The canonical SMILES for 3-[1-acetylsulfinamoyl-4-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]piperidin-4-yl]benzoic acid is CC(=O)NS(=O)N1CCC(NC(=O)c2cc3c(Cl)c(Cl)ccc3n2C)(c2cccc(C(=O)O)c2)CC1.

What is the InChIKey of 3-[1-acetylsulfinamoyl-4-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]piperidin-4-yl]benzoic acid?

The InChIKey is CORJCVXJCHPLRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24Cl2N4O5S/c1-14(31)28-36(35)30-10-8-24(9-11-30,16-5-3-4-15(12-16)23(33)34)27-22(32)20-13-17-19(29(20)2)7-6-18(25)21(17)26/h3-7,12-13H,8-11H2,1-2H3,(H,27,32)(H,28,31)(H,33,34).

What are the key properties of 3-[1-acetylsulfinamoyl-4-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]piperidin-4-yl]benzoic acid?

3-[1-acetylsulfinamoyl-4-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]piperidin-4-yl]benzoic acid has a molecular weight of 551.45 g/mol, XLogP of 3.62, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-acetylsulfinamoyl-4-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]piperidin-4-yl]benzoic acid is sourced from PubChem (CID 163493537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).