3-[[(2S)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]-N-[4-(4-sulfamoylanilino)pyrimidin-2-yl]benzamide

C26H24N6O5S2 — CID 2315639

About 3-[[(2S)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]-N-[4-(4-sulfamoylanilino)pyrimidin-2-yl]benzamide

3-[[(2S)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]-N-[4-(4-sulfamoylanilino)pyrimidin-2-yl]benzamide (PubChem CID 2315639) has the molecular formula C26H24N6O5S2 and a molecular weight of 564.65 g/mol. Its IUPAC name is 3-[[(2S)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]-N-[4-(4-sulfamoylanilino)pyrimidin-2-yl]benzamide.

Molecular Properties

• Compound Name: 3-[[(2S)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]-N-[4-(4-sulfamoylanilino)pyrimidin-2-yl]benzamide
• PubChem CID: 2315639
• Molecular Formula: C26H24N6O5S2
• Molecular Weight: 564.65 g/mol
• Exact Mass: 564.12
• IUPAC Name: 3-[[(2S)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]-N-[4-(4-sulfamoylanilino)pyrimidin-2-yl]benzamide
• SMILES: C[C@H]1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)Nc2nccc(Nc3ccc(S(N)(=O)=O)cc3)n2)c1
• InChI: InChI=1S/C26H24N6O5S2/c1-17-15-18-5-2-3-8-23(18)32(17)39(36,37)22-7-4-6-19(16-22)25(33)31-26-28-14-13-24(30-26)29-20-9-11-21(12-10-20)38(27,34)35/h2-14,16-17H,15H2,1H3,(H2,27,34,35)(H2,28,29,30,31,33)/t17-/m0/s1
• InChIKey: LTKJHNBXFZNOMC-KRWDZBQOSA-N
• XLogP: 3.26
• TPSA: 164.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.65
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]-N-[4-(4-sulfamoylanilino)pyrimidin-2-yl]benzamide?

The IUPAC name of 3-[[(2S)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]-N-[4-(4-sulfamoylanilino)pyrimidin-2-yl]benzamide (CID 2315639) is 3-[[(2S)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]-N-[4-(4-sulfamoylanilino)pyrimidin-2-yl]benzamide.

What is the SMILES notation for 3-[[(2S)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]-N-[4-(4-sulfamoylanilino)pyrimidin-2-yl]benzamide?

The canonical SMILES for 3-[[(2S)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]-N-[4-(4-sulfamoylanilino)pyrimidin-2-yl]benzamide is C[C@H]1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)Nc2nccc(Nc3ccc(S(N)(=O)=O)cc3)n2)c1.

What is the InChIKey of 3-[[(2S)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]-N-[4-(4-sulfamoylanilino)pyrimidin-2-yl]benzamide?

The InChIKey is LTKJHNBXFZNOMC-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H24N6O5S2/c1-17-15-18-5-2-3-8-23(18)32(17)39(36,37)22-7-4-6-19(16-22)25(33)31-26-28-14-13-24(30-26)29-20-9-11-21(12-10-20)38(27,34)35/h2-14,16-17H,15H2,1H3,(H2,27,34,35)(H2,28,29,30,31,33)/t17-/m0/s1.

What are the key properties of 3-[[(2S)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]-N-[4-(4-sulfamoylanilino)pyrimidin-2-yl]benzamide?

3-[[(2S)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]-N-[4-(4-sulfamoylanilino)pyrimidin-2-yl]benzamide has a molecular weight of 564.65 g/mol, XLogP of 3.26, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2S)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]-N-[4-(4-sulfamoylanilino)pyrimidin-2-yl]benzamide is sourced from PubChem (CID 2315639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).