(3R)-N-(4-bromo-2-methylphenyl)-1-[(5-bromo-1-propanoyl-2,3-dihydroindol-6-yl)sulfonyl]piperidine-3-carboxamide

C24H27Br2N3O4S — CID 98366097

About (3R)-N-(4-bromo-2-methylphenyl)-1-[(5-bromo-1-propanoyl-2,3-dihydroindol-6-yl)sulfonyl]piperidine-3-carboxamide

(3R)-N-(4-bromo-2-methylphenyl)-1-[(5-bromo-1-propanoyl-2,3-dihydroindol-6-yl)sulfonyl]piperidine-3-carboxamide (PubChem CID 98366097) has the molecular formula C24H27Br2N3O4S and a molecular weight of 613.37 g/mol. Its IUPAC name is (3R)-N-(4-bromo-2-methylphenyl)-1-[(5-bromo-1-propanoyl-2,3-dihydroindol-6-yl)sulfonyl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: (3R)-N-(4-bromo-2-methylphenyl)-1-[(5-bromo-1-propanoyl-2,3-dihydroindol-6-yl)sulfonyl]piperidine-3-carboxamide
• PubChem CID: 98366097
• Molecular Formula: C24H27Br2N3O4S
• Molecular Weight: 613.37 g/mol
• Exact Mass: 611.01
• IUPAC Name: (3R)-N-(4-bromo-2-methylphenyl)-1-[(5-bromo-1-propanoyl-2,3-dihydroindol-6-yl)sulfonyl]piperidine-3-carboxamide
• SMILES: CCC(=O)N1CCc2cc(Br)c(S(=O)(=O)N3CCC[C@@H](C(=O)Nc4ccc(Br)cc4C)C3)cc21
• InChI: InChI=1S/C24H27Br2N3O4S/c1-3-23(30)29-10-8-16-12-19(26)22(13-21(16)29)34(32,33)28-9-4-5-17(14-28)24(31)27-20-7-6-18(25)11-15(20)2/h6-7,11-13,17H,3-5,8-10,14H2,1-2H3,(H,27,31)/t17-/m1/s1
• InChIKey: WYKUWTWTTUFPAJ-QGZVFWFLSA-N
• XLogP: 4.86
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	613.37
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3R)-N-(4-bromo-2-methylphenyl)-1-[(5-bromo-1-propanoyl-2,3-dihydroindol-6-yl)sulfonyl]piperidine-3-carboxamide?

The IUPAC name of (3R)-N-(4-bromo-2-methylphenyl)-1-[(5-bromo-1-propanoyl-2,3-dihydroindol-6-yl)sulfonyl]piperidine-3-carboxamide (CID 98366097) is (3R)-N-(4-bromo-2-methylphenyl)-1-[(5-bromo-1-propanoyl-2,3-dihydroindol-6-yl)sulfonyl]piperidine-3-carboxamide.

What is the SMILES notation for (3R)-N-(4-bromo-2-methylphenyl)-1-[(5-bromo-1-propanoyl-2,3-dihydroindol-6-yl)sulfonyl]piperidine-3-carboxamide?

The canonical SMILES for (3R)-N-(4-bromo-2-methylphenyl)-1-[(5-bromo-1-propanoyl-2,3-dihydroindol-6-yl)sulfonyl]piperidine-3-carboxamide is CCC(=O)N1CCc2cc(Br)c(S(=O)(=O)N3CCC[C@@H](C(=O)Nc4ccc(Br)cc4C)C3)cc21.

What is the InChIKey of (3R)-N-(4-bromo-2-methylphenyl)-1-[(5-bromo-1-propanoyl-2,3-dihydroindol-6-yl)sulfonyl]piperidine-3-carboxamide?

The InChIKey is WYKUWTWTTUFPAJ-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H27Br2N3O4S/c1-3-23(30)29-10-8-16-12-19(26)22(13-21(16)29)34(32,33)28-9-4-5-17(14-28)24(31)27-20-7-6-18(25)11-15(20)2/h6-7,11-13,17H,3-5,8-10,14H2,1-2H3,(H,27,31)/t17-/m1/s1.

What are the key properties of (3R)-N-(4-bromo-2-methylphenyl)-1-[(5-bromo-1-propanoyl-2,3-dihydroindol-6-yl)sulfonyl]piperidine-3-carboxamide?

(3R)-N-(4-bromo-2-methylphenyl)-1-[(5-bromo-1-propanoyl-2,3-dihydroindol-6-yl)sulfonyl]piperidine-3-carboxamide has a molecular weight of 613.37 g/mol, XLogP of 4.86, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-(4-bromo-2-methylphenyl)-1-[(5-bromo-1-propanoyl-2,3-dihydroindol-6-yl)sulfonyl]piperidine-3-carboxamide is sourced from PubChem (CID 98366097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).