3-[5-(3-fluorophenyl)sulfonyl-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(2-methylpropylamino)benzamide

C29H33FN6O3S — CID 142797044

About 3-[5-(3-fluorophenyl)sulfonyl-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(2-methylpropylamino)benzamide

3-[5-(3-fluorophenyl)sulfonyl-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(2-methylpropylamino)benzamide (PubChem CID 142797044) has the molecular formula C29H33FN6O3S and a molecular weight of 564.69 g/mol. Its IUPAC name is 3-[5-(3-fluorophenyl)sulfonyl-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(2-methylpropylamino)benzamide.

Molecular Properties

• Compound Name: 3-[5-(3-fluorophenyl)sulfonyl-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(2-methylpropylamino)benzamide
• PubChem CID: 142797044
• Molecular Formula: C29H33FN6O3S
• Molecular Weight: 564.69 g/mol
• Exact Mass: 564.23
• IUPAC Name: 3-[5-(3-fluorophenyl)sulfonyl-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(2-methylpropylamino)benzamide
• SMILES: CC(C)CNc1c(C(N)=O)ccc(N2CCN(C)CC2)c1-c1n[nH]c2ccc(S(=O)(=O)c3cccc(F)c3)cc12
• InChI: InChI=1S/C29H33FN6O3S/c1-18(2)17-32-27-22(29(31)37)8-10-25(36-13-11-35(3)12-14-36)26(27)28-23-16-21(7-9-24(23)33-34-28)40(38,39)20-6-4-5-19(30)15-20/h4-10,15-16,18,32H,11-14,17H2,1-3H3,(H2,31,37)(H,33,34)
• InChIKey: LWMMUDAZAXWHMJ-UHFFFAOYSA-N
• XLogP: 4.12
• TPSA: 124.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.69
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[5-(3-fluorophenyl)sulfonyl-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(2-methylpropylamino)benzamide?

The IUPAC name of 3-[5-(3-fluorophenyl)sulfonyl-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(2-methylpropylamino)benzamide (CID 142797044) is 3-[5-(3-fluorophenyl)sulfonyl-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(2-methylpropylamino)benzamide.

What is the SMILES notation for 3-[5-(3-fluorophenyl)sulfonyl-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(2-methylpropylamino)benzamide?

The canonical SMILES for 3-[5-(3-fluorophenyl)sulfonyl-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(2-methylpropylamino)benzamide is CC(C)CNc1c(C(N)=O)ccc(N2CCN(C)CC2)c1-c1n[nH]c2ccc(S(=O)(=O)c3cccc(F)c3)cc12.

What is the InChIKey of 3-[5-(3-fluorophenyl)sulfonyl-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(2-methylpropylamino)benzamide?

The InChIKey is LWMMUDAZAXWHMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33FN6O3S/c1-18(2)17-32-27-22(29(31)37)8-10-25(36-13-11-35(3)12-14-36)26(27)28-23-16-21(7-9-24(23)33-34-28)40(38,39)20-6-4-5-19(30)15-20/h4-10,15-16,18,32H,11-14,17H2,1-3H3,(H2,31,37)(H,33,34).

What are the key properties of 3-[5-(3-fluorophenyl)sulfonyl-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(2-methylpropylamino)benzamide?

3-[5-(3-fluorophenyl)sulfonyl-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(2-methylpropylamino)benzamide has a molecular weight of 564.69 g/mol, XLogP of 4.12, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-(3-fluorophenyl)sulfonyl-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(2-methylpropylamino)benzamide is sourced from PubChem (CID 142797044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).