N-[1-[[1-[2-[3-[(5-chloro-1-benzothiophen-2-yl)sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]pyrrolidin-3-yl]-N-methylpropanamide

C28H38ClN5O5S2 — CID 20581558

About N-[1-[[1-[2-[3-[(5-chloro-1-benzothiophen-2-yl)sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]pyrrolidin-3-yl]-N-methylpropanamide

N-[1-[[1-[2-[3-[(5-chloro-1-benzothiophen-2-yl)sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]pyrrolidin-3-yl]-N-methylpropanamide (PubChem CID 20581558) has the molecular formula C28H38ClN5O5S2 and a molecular weight of 624.23 g/mol. Its IUPAC name is N-[1-[[1-[2-[3-[(5-chloro-1-benzothiophen-2-yl)sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]pyrrolidin-3-yl]-N-methylpropanamide.

Molecular Properties

• Compound Name: N-[1-[[1-[2-[3-[(5-chloro-1-benzothiophen-2-yl)sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]pyrrolidin-3-yl]-N-methylpropanamide
• PubChem CID: 20581558
• Molecular Formula: C28H38ClN5O5S2
• Molecular Weight: 624.23 g/mol
• Exact Mass: 623.20
• IUPAC Name: N-[1-[[1-[2-[3-[(5-chloro-1-benzothiophen-2-yl)sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]pyrrolidin-3-yl]-N-methylpropanamide
• SMILES: CCC(=O)N(C)C1CCN(CC2CCCN2C(=O)CN2CCCC(NS(=O)(=O)c3cc4cc(Cl)ccc4s3)C2=O)C1
• InChI: InChI=1S/C28H38ClN5O5S2/c1-3-25(35)31(2)21-10-13-32(16-21)17-22-6-4-12-34(22)26(36)18-33-11-5-7-23(28(33)37)30-41(38,39)27-15-19-14-20(29)8-9-24(19)40-27/h8-9,14-15,21-23,30H,3-7,10-13,16-18H2,1-2H3
• InChIKey: FZWFMDKLHDXXTO-UHFFFAOYSA-N
• XLogP: 2.76
• TPSA: 110.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	624.23
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[1-[[1-[2-[3-[(5-chloro-1-benzothiophen-2-yl)sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]pyrrolidin-3-yl]-N-methylpropanamide?

The IUPAC name of N-[1-[[1-[2-[3-[(5-chloro-1-benzothiophen-2-yl)sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]pyrrolidin-3-yl]-N-methylpropanamide (CID 20581558) is N-[1-[[1-[2-[3-[(5-chloro-1-benzothiophen-2-yl)sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]pyrrolidin-3-yl]-N-methylpropanamide.

What is the SMILES notation for N-[1-[[1-[2-[3-[(5-chloro-1-benzothiophen-2-yl)sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]pyrrolidin-3-yl]-N-methylpropanamide?

The canonical SMILES for N-[1-[[1-[2-[3-[(5-chloro-1-benzothiophen-2-yl)sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]pyrrolidin-3-yl]-N-methylpropanamide is CCC(=O)N(C)C1CCN(CC2CCCN2C(=O)CN2CCCC(NS(=O)(=O)c3cc4cc(Cl)ccc4s3)C2=O)C1.

What is the InChIKey of N-[1-[[1-[2-[3-[(5-chloro-1-benzothiophen-2-yl)sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]pyrrolidin-3-yl]-N-methylpropanamide?

The InChIKey is FZWFMDKLHDXXTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38ClN5O5S2/c1-3-25(35)31(2)21-10-13-32(16-21)17-22-6-4-12-34(22)26(36)18-33-11-5-7-23(28(33)37)30-41(38,39)27-15-19-14-20(29)8-9-24(19)40-27/h8-9,14-15,21-23,30H,3-7,10-13,16-18H2,1-2H3.

What are the key properties of N-[1-[[1-[2-[3-[(5-chloro-1-benzothiophen-2-yl)sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]pyrrolidin-3-yl]-N-methylpropanamide?

N-[1-[[1-[2-[3-[(5-chloro-1-benzothiophen-2-yl)sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]pyrrolidin-3-yl]-N-methylpropanamide has a molecular weight of 624.23 g/mol, XLogP of 2.76, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[[1-[2-[3-[(5-chloro-1-benzothiophen-2-yl)sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]pyrrolidin-3-yl]-N-methylpropanamide is sourced from PubChem (CID 20581558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).