N-[1-[[1-[2-[3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]pyrrolidin-3-yl]-N-methylthiophene-2-carboxamide

C28H36ClN5O5S3 — CID 20581541

About N-[1-[[1-[2-[3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]pyrrolidin-3-yl]-N-methylthiophene-2-carboxamide

N-[1-[[1-[2-[3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]pyrrolidin-3-yl]-N-methylthiophene-2-carboxamide (PubChem CID 20581541) has the molecular formula C28H36ClN5O5S3 and a molecular weight of 654.28 g/mol. Its IUPAC name is N-[1-[[1-[2-[3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]pyrrolidin-3-yl]-N-methylthiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-[[1-[2-[3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]pyrrolidin-3-yl]-N-methylthiophene-2-carboxamide
• PubChem CID: 20581541
• Molecular Formula: C28H36ClN5O5S3
• Molecular Weight: 654.28 g/mol
• Exact Mass: 653.16
• IUPAC Name: N-[1-[[1-[2-[3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]pyrrolidin-3-yl]-N-methylthiophene-2-carboxamide
• SMILES: CN(C(=O)c1cccs1)C1CCN(CC2CCCN2C(=O)CN2CCCC(NS(=O)(=O)/C=C/c3ccc(Cl)s3)C2=O)C1
• InChI: InChI=1S/C28H36ClN5O5S3/c1-31(28(37)24-7-4-15-40-24)20-10-14-32(17-20)18-21-5-2-13-34(21)26(35)19-33-12-3-6-23(27(33)36)30-42(38,39)16-11-22-8-9-25(29)41-22/h4,7-9,11,15-16,20-21,23,30H,2-3,5-6,10,12-14,17-19H2,1H3/b16-11+
• InChIKey: YIZVZBUAURFROU-LFIBNONCSA-N
• XLogP: 3.18
• TPSA: 110.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	654.28
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[1-[[1-[2-[3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]pyrrolidin-3-yl]-N-methylthiophene-2-carboxamide (CID 20581541) is N-[1-[[1-[2-[3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]pyrrolidin-3-yl]-N-methylthiophene-2-carboxamide.

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

The canonical SMILES for N-[1-[[1-[2-[3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]pyrrolidin-3-yl]-N-methylthiophene-2-carboxamide is CN(C(=O)c1cccs1)C1CCN(CC2CCCN2C(=O)CN2CCCC(NS(=O)(=O)/C=C/c3ccc(Cl)s3)C2=O)C1.

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

The InChIKey is YIZVZBUAURFROU-LFIBNONCSA-N. The full InChI is InChI=1S/C28H36ClN5O5S3/c1-31(28(37)24-7-4-15-40-24)20-10-14-32(17-20)18-21-5-2-13-34(21)26(35)19-33-12-3-6-23(27(33)36)30-42(38,39)16-11-22-8-9-25(29)41-22/h4,7-9,11,15-16,20-21,23,30H,2-3,5-6,10,12-14,17-19H2,1H3/b16-11+.

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

N-[1-[[1-[2-[3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]pyrrolidin-3-yl]-N-methylthiophene-2-carboxamide has a molecular weight of 654.28 g/mol, XLogP of 3.18, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[[1-[2-[3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]pyrrolidin-3-yl]-N-methylthiophene-2-carboxamide is sourced from PubChem (CID 20581541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).