methyl 2-[1-[[5-amino-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]amino]-4-methylpiperidin-4-yl]ethanesulfonate

C23H31N5O5S2 — CID 174208868

About methyl 2-[1-[[5-amino-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]amino]-4-methylpiperidin-4-yl]ethanesulfonate

methyl 2-[1-[[5-amino-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]amino]-4-methylpiperidin-4-yl]ethanesulfonate (PubChem CID 174208868) has the molecular formula C23H31N5O5S2 and a molecular weight of 521.67 g/mol. Its IUPAC name is methyl 2-[1-[[5-amino-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]amino]-4-methylpiperidin-4-yl]ethanesulfonate.

Molecular Properties

• Compound Name: methyl 2-[1-[[5-amino-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]amino]-4-methylpiperidin-4-yl]ethanesulfonate
• PubChem CID: 174208868
• Molecular Formula: C23H31N5O5S2
• Molecular Weight: 521.67 g/mol
• Exact Mass: 521.18
• IUPAC Name: methyl 2-[1-[[5-amino-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]amino]-4-methylpiperidin-4-yl]ethanesulfonate
• SMILES: COS(=O)(=O)CCC1(C)CCN(Nc2c(N)cnc3c2ccn3S(=O)(=O)c2ccc(C)cc2)CC1
• InChI: InChI=1S/C23H31N5O5S2/c1-17-4-6-18(7-5-17)35(31,32)28-12-8-19-21(20(24)16-25-22(19)28)26-27-13-9-23(2,10-14-27)11-15-34(29,30)33-3/h4-8,12,16H,9-11,13-15,24H2,1-3H3,(H,25,26)
• InChIKey: YZTKAJRKRIKZLQ-UHFFFAOYSA-N
• XLogP: 2.96
• TPSA: 136.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.67
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[[5-amino-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]amino]-4-methylpiperidin-4-yl]ethanesulfonate?

The IUPAC name of methyl 2-[1-[[5-amino-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]amino]-4-methylpiperidin-4-yl]ethanesulfonate (CID 174208868) is methyl 2-[1-[[5-amino-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]amino]-4-methylpiperidin-4-yl]ethanesulfonate.

What is the SMILES notation for methyl 2-[1-[[5-amino-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]amino]-4-methylpiperidin-4-yl]ethanesulfonate?

The canonical SMILES for methyl 2-[1-[[5-amino-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]amino]-4-methylpiperidin-4-yl]ethanesulfonate is COS(=O)(=O)CCC1(C)CCN(Nc2c(N)cnc3c2ccn3S(=O)(=O)c2ccc(C)cc2)CC1.

What is the InChIKey of methyl 2-[1-[[5-amino-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]amino]-4-methylpiperidin-4-yl]ethanesulfonate?

The InChIKey is YZTKAJRKRIKZLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O5S2/c1-17-4-6-18(7-5-17)35(31,32)28-12-8-19-21(20(24)16-25-22(19)28)26-27-13-9-23(2,10-14-27)11-15-34(29,30)33-3/h4-8,12,16H,9-11,13-15,24H2,1-3H3,(H,25,26).

What are the key properties of methyl 2-[1-[[5-amino-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]amino]-4-methylpiperidin-4-yl]ethanesulfonate?

methyl 2-[1-[[5-amino-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]amino]-4-methylpiperidin-4-yl]ethanesulfonate has a molecular weight of 521.67 g/mol, XLogP of 2.96, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[1-[[5-amino-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]amino]-4-methylpiperidin-4-yl]ethanesulfonate is sourced from PubChem (CID 174208868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).