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2-[4-[3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]-N-(1-propan-2-ylpiperidin-4-yl)acetamide

C23H36N4O5S2 — CID 146211783

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-[4-[3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]-N-(1-propan-2-ylpiperidin-4-yl)acetamide
SMILESC=CS(=O)(=O)NCC1CCN(S(=O)(=O)c2ccc(CC(=O)NC3CCN(C(C)C)CC3)cc2)C1
InChIInChI=1S/C23H36N4O5S2/c1-4-33(29,30)24-16-20-9-14-27(17-20)34(31,32)22-7-5-19(6-8-22)15-23(28)25-21-10-12-26(13-11-21)18(2)3/h4-8,18,20-21,24H,1,9-17H2,2-3H3,(H,25,28)
InChIKeyIWQZBYKNKMPMOT-UHFFFAOYSA-N
MW512.70 g/mol
LogP1.29
Rot. Bonds10

About 2-[4-[3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]-N-(1-propan-2-ylpiperidin-4-yl)acetamide

2-[4-[3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]-N-(1-propan-2-ylpiperidin-4-yl)acetamide (PubChem CID 146211783) has the molecular formula C23H36N4O5S2 and a molecular weight of 512.70 g/mol. Its IUPAC name is 2-[4-[3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]-N-(1-propan-2-ylpiperidin-4-yl)acetamide.

Molecular Properties

Compound Name2-[4-[3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]-N-(1-propan-2-ylpiperidin-4-yl)acetamide
PubChem CID146211783
Molecular FormulaC23H36N4O5S2
Molecular Weight512.70 g/mol
Exact Mass512.21
IUPAC Name2-[4-[3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]-N-(1-propan-2-ylpiperidin-4-yl)acetamide
SMILESC=CS(=O)(=O)NCC1CCN(S(=O)(=O)c2ccc(CC(=O)NC3CCN(C(C)C)CC3)cc2)C1
InChIInChI=1S/C23H36N4O5S2/c1-4-33(29,30)24-16-20-9-14-27(17-20)34(31,32)22-7-5-19(6-8-22)15-23(28)25-21-10-12-26(13-11-21)18(2)3/h4-8,18,20-21,24H,1,9-17H2,2-3H3,(H,25,28)
InChIKeyIWQZBYKNKMPMOT-UHFFFAOYSA-N
XLogP1.29
TPSA115.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.70
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]-N-(1-propan-2-ylpiperidin-4-yl)acetamide?
The IUPAC name of 2-[4-[3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]-N-(1-propan-2-ylpiperidin-4-yl)acetamide (CID 146211783) is 2-[4-[3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]-N-(1-propan-2-ylpiperidin-4-yl)acetamide.
What is the SMILES notation for 2-[4-[3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]-N-(1-propan-2-ylpiperidin-4-yl)acetamide?
The canonical SMILES for 2-[4-[3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]-N-(1-propan-2-ylpiperidin-4-yl)acetamide is C=CS(=O)(=O)NCC1CCN(S(=O)(=O)c2ccc(CC(=O)NC3CCN(C(C)C)CC3)cc2)C1.
What is the InChIKey of 2-[4-[3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]-N-(1-propan-2-ylpiperidin-4-yl)acetamide?
The InChIKey is IWQZBYKNKMPMOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N4O5S2/c1-4-33(29,30)24-16-20-9-14-27(17-20)34(31,32)22-7-5-19(6-8-22)15-23(28)25-21-10-12-26(13-11-21)18(2)3/h4-8,18,20-21,24H,1,9-17H2,2-3H3,(H,25,28).
What are the key properties of 2-[4-[3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]-N-(1-propan-2-ylpiperidin-4-yl)acetamide?
2-[4-[3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]-N-(1-propan-2-ylpiperidin-4-yl)acetamide has a molecular weight of 512.70 g/mol, XLogP of 1.29, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]-N-(1-propan-2-ylpiperidin-4-yl)acetamide is sourced from PubChem (CID 146211783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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