1-[[1-[2-[3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-3-(4-phenoxyphenyl)urea

C31H34ClN5O6S2 — CID 20581024

About 1-[[1-[2-[3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-3-(4-phenoxyphenyl)urea

1-[[1-[2-[3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-3-(4-phenoxyphenyl)urea (PubChem CID 20581024) has the molecular formula C31H34ClN5O6S2 and a molecular weight of 672.23 g/mol. Its IUPAC name is 1-[[1-[2-[3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-3-(4-phenoxyphenyl)urea.

Molecular Properties

• Compound Name: 1-[[1-[2-[3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-3-(4-phenoxyphenyl)urea
• PubChem CID: 20581024
• Molecular Formula: C31H34ClN5O6S2
• Molecular Weight: 672.23 g/mol
• Exact Mass: 671.16
• IUPAC Name: 1-[[1-[2-[3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-3-(4-phenoxyphenyl)urea
• SMILES: O=C(NCC1CCCN1C(=O)CN1CCCC(NS(=O)(=O)/C=C/c2ccc(Cl)s2)C1=O)Nc1ccc(Oc2ccccc2)cc1
• InChI: InChI=1S/C31H34ClN5O6S2/c32-28-15-14-26(44-28)16-19-45(41,42)35-27-9-5-17-36(30(27)39)21-29(38)37-18-4-6-23(37)20-33-31(40)34-22-10-12-25(13-11-22)43-24-7-2-1-3-8-24/h1-3,7-8,10-16,19,23,27,35H,4-6,9,17-18,20-21H2,(H2,33,34,40)/b19-16+
• InChIKey: ZMLBAISAZUTIMN-KNTRCKAVSA-N
• XLogP: 4.89
• TPSA: 137.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	672.23
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[[1-[2-[3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-3-(4-phenoxyphenyl)urea?

The IUPAC name of 1-[[1-[2-[3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-3-(4-phenoxyphenyl)urea (CID 20581024) is 1-[[1-[2-[3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-3-(4-phenoxyphenyl)urea.

What is the SMILES notation for 1-[[1-[2-[3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-3-(4-phenoxyphenyl)urea?

The canonical SMILES for 1-[[1-[2-[3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-3-(4-phenoxyphenyl)urea is O=C(NCC1CCCN1C(=O)CN1CCCC(NS(=O)(=O)/C=C/c2ccc(Cl)s2)C1=O)Nc1ccc(Oc2ccccc2)cc1.

What is the InChIKey of 1-[[1-[2-[3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-3-(4-phenoxyphenyl)urea?

The InChIKey is ZMLBAISAZUTIMN-KNTRCKAVSA-N. The full InChI is InChI=1S/C31H34ClN5O6S2/c32-28-15-14-26(44-28)16-19-45(41,42)35-27-9-5-17-36(30(27)39)21-29(38)37-18-4-6-23(37)20-33-31(40)34-22-10-12-25(13-11-22)43-24-7-2-1-3-8-24/h1-3,7-8,10-16,19,23,27,35H,4-6,9,17-18,20-21H2,(H2,33,34,40)/b19-16+.

What are the key properties of 1-[[1-[2-[3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-3-(4-phenoxyphenyl)urea?

1-[[1-[2-[3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-3-(4-phenoxyphenyl)urea has a molecular weight of 672.23 g/mol, XLogP of 4.89, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[1-[2-[3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-3-(4-phenoxyphenyl)urea is sourced from PubChem (CID 20581024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).