2-chloroethanesulfonyl chloride;1-(1-ethenylsulfonylpiperidin-2-yl)-2-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]ethanone;2-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-1-piperidin-2-ylethanone

C58H80Cl2N14O8S2 — CID 158154420

About 2-chloroethanesulfonyl chloride;1-(1-ethenylsulfonylpiperidin-2-yl)-2-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]ethanone;2-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-1-piperidin-2-ylethanone

2-chloroethanesulfonyl chloride;1-(1-ethenylsulfonylpiperidin-2-yl)-2-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]ethanone;2-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-1-piperidin-2-ylethanone (PubChem CID 158154420) has the molecular formula C58H80Cl2N14O8S2 and a molecular weight of 1236.41 g/mol. Its IUPAC name is 2-chloroethanesulfonyl chloride;1-(1-ethenylsulfonylpiperidin-2-yl)-2-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]ethanone;2-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-1-piperidin-2-ylethanone.

Molecular Properties

• Compound Name: 2-chloroethanesulfonyl chloride;1-(1-ethenylsulfonylpiperidin-2-yl)-2-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]ethanone;2-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-1-piperidin-2-ylethanone
• PubChem CID: 158154420
• Molecular Formula: C58H80Cl2N14O8S2
• Molecular Weight: 1236.41 g/mol
• Exact Mass: 1234.51
• IUPAC Name: 2-chloroethanesulfonyl chloride;1-(1-ethenylsulfonylpiperidin-2-yl)-2-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]ethanone;2-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-1-piperidin-2-ylethanone
• SMILES: C=CS(=O)(=O)N1CCCCC1C(=O)Cc1cccc(CNc2nc(NC3CCOCC3)nc3c(C(C)C)cnn23)c1.CC(C)c1cnn2c(NCc3cccc(CC(=O)C4CCCCN4)c3)nc(NC3CCOCC3)nc12.O=S(=O)(Cl)CCCl
• InChI: InChI=1S/C29H39N7O4S.C27H37N7O2.C2H4Cl2O2S/c1-4-41(38,39)35-13-6-5-10-25(35)26(37)17-21-8-7-9-22(16-21)18-30-29-34-28(32-23-11-14-40-15-12-23)33-27-24(20(2)3)19-31-36(27)29;1-18(2)22-17-30-34-25(22)32-26(31-21-9-12-36-13-10-21)33-27(34)29-16-20-7-5-6-19(14-20)15-24(35)23-8-3-4-11-28-23;3-1-2-7(4,5)6/h4,7-9,16,19-20,23,25H,1,5-6,10-15,17-18H2,2-3H3,(H2,30,32,33,34);5-7,14,17-18,21,23,28H,3-4,8-13,15-16H2,1-2H3,(H2,29,31,32,33);1-2H2
• InChIKey: FVMSLCYNJGZDIB-UHFFFAOYSA-N
• XLogP: 8.39
• TPSA: 270.43 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 21
• Rotatable Bonds: 22
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1236.41
LogP ≤ 5	8.39
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-chloroethanesulfonyl chloride;1-(1-ethenylsulfonylpiperidin-2-yl)-2-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]ethanone;2-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-1-piperidin-2-ylethanone?

The IUPAC name of 2-chloroethanesulfonyl chloride;1-(1-ethenylsulfonylpiperidin-2-yl)-2-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]ethanone;2-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-1-piperidin-2-ylethanone (CID 158154420) is 2-chloroethanesulfonyl chloride;1-(1-ethenylsulfonylpiperidin-2-yl)-2-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]ethanone;2-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-1-piperidin-2-ylethanone.

What is the SMILES notation for 2-chloroethanesulfonyl chloride;1-(1-ethenylsulfonylpiperidin-2-yl)-2-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]ethanone;2-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-1-piperidin-2-ylethanone?

The canonical SMILES for 2-chloroethanesulfonyl chloride;1-(1-ethenylsulfonylpiperidin-2-yl)-2-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]ethanone;2-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-1-piperidin-2-ylethanone is C=CS(=O)(=O)N1CCCCC1C(=O)Cc1cccc(CNc2nc(NC3CCOCC3)nc3c(C(C)C)cnn23)c1.CC(C)c1cnn2c(NCc3cccc(CC(=O)C4CCCCN4)c3)nc(NC3CCOCC3)nc12.O=S(=O)(Cl)CCCl.

What is the InChIKey of 2-chloroethanesulfonyl chloride;1-(1-ethenylsulfonylpiperidin-2-yl)-2-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]ethanone;2-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-1-piperidin-2-ylethanone?

The InChIKey is FVMSLCYNJGZDIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N7O4S.C27H37N7O2.C2H4Cl2O2S/c1-4-41(38,39)35-13-6-5-10-25(35)26(37)17-21-8-7-9-22(16-21)18-30-29-34-28(32-23-11-14-40-15-12-23)33-27-24(20(2)3)19-31-36(27)29;1-18(2)22-17-30-34-25(22)32-26(31-21-9-12-36-13-10-21)33-27(34)29-16-20-7-5-6-19(14-20)15-24(35)23-8-3-4-11-28-23;3-1-2-7(4,5)6/h4,7-9,16,19-20,23,25H,1,5-6,10-15,17-18H2,2-3H3,(H2,30,32,33,34);5-7,14,17-18,21,23,28H,3-4,8-13,15-16H2,1-2H3,(H2,29,31,32,33);1-2H2.

What are the key properties of 2-chloroethanesulfonyl chloride;1-(1-ethenylsulfonylpiperidin-2-yl)-2-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]ethanone;2-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-1-piperidin-2-ylethanone?

2-chloroethanesulfonyl chloride;1-(1-ethenylsulfonylpiperidin-2-yl)-2-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]ethanone;2-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-1-piperidin-2-ylethanone has a molecular weight of 1236.41 g/mol, XLogP of 8.39, 22 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloroethanesulfonyl chloride;1-(1-ethenylsulfonylpiperidin-2-yl)-2-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]ethanone;2-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-1-piperidin-2-ylethanone is sourced from PubChem (CID 158154420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).