N-[[1-[2-[3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-2-oxo-1H-quinoline-4-carboxamide

C28H30ClN5O6S2 — CID 20581600

About N-[[1-[2-[3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-2-oxo-1H-quinoline-4-carboxamide

N-[[1-[2-[3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-2-oxo-1H-quinoline-4-carboxamide (PubChem CID 20581600) has the molecular formula C28H30ClN5O6S2 and a molecular weight of 632.16 g/mol. Its IUPAC name is N-[[1-[2-[3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-2-oxo-1H-quinoline-4-carboxamide.

Molecular Properties

• Compound Name: N-[[1-[2-[3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-2-oxo-1H-quinoline-4-carboxamide
• PubChem CID: 20581600
• Molecular Formula: C28H30ClN5O6S2
• Molecular Weight: 632.16 g/mol
• Exact Mass: 631.13
• IUPAC Name: N-[[1-[2-[3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-2-oxo-1H-quinoline-4-carboxamide
• SMILES: O=C(NCC1CCCN1C(=O)CN1CCCC(NS(=O)(=O)/C=C/c2ccc(Cl)s2)C1=O)c1cc(=O)[nH]c2ccccc12
• InChI: InChI=1S/C28H30ClN5O6S2/c29-24-10-9-19(41-24)11-14-42(39,40)32-23-8-4-12-33(28(23)38)17-26(36)34-13-3-5-18(34)16-30-27(37)21-15-25(35)31-22-7-2-1-6-20(21)22/h1-2,6-7,9-11,14-15,18,23,32H,3-5,8,12-13,16-17H2,(H,30,37)(H,31,35)/b14-11+
• InChIKey: ROZPPEMOPRGOON-SDNWHVSQSA-N
• XLogP: 2.55
• TPSA: 148.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	632.16
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[[1-[2-[3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-2-oxo-1H-quinoline-4-carboxamide?

The IUPAC name of N-[[1-[2-[3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-2-oxo-1H-quinoline-4-carboxamide (CID 20581600) is N-[[1-[2-[3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-2-oxo-1H-quinoline-4-carboxamide.

What is the SMILES notation for N-[[1-[2-[3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-2-oxo-1H-quinoline-4-carboxamide?

The canonical SMILES for N-[[1-[2-[3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-2-oxo-1H-quinoline-4-carboxamide is O=C(NCC1CCCN1C(=O)CN1CCCC(NS(=O)(=O)/C=C/c2ccc(Cl)s2)C1=O)c1cc(=O)[nH]c2ccccc12.

What is the InChIKey of N-[[1-[2-[3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-2-oxo-1H-quinoline-4-carboxamide?

The InChIKey is ROZPPEMOPRGOON-SDNWHVSQSA-N. The full InChI is InChI=1S/C28H30ClN5O6S2/c29-24-10-9-19(41-24)11-14-42(39,40)32-23-8-4-12-33(28(23)38)17-26(36)34-13-3-5-18(34)16-30-27(37)21-15-25(35)31-22-7-2-1-6-20(21)22/h1-2,6-7,9-11,14-15,18,23,32H,3-5,8,12-13,16-17H2,(H,30,37)(H,31,35)/b14-11+.

What are the key properties of N-[[1-[2-[3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-2-oxo-1H-quinoline-4-carboxamide?

N-[[1-[2-[3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-2-oxo-1H-quinoline-4-carboxamide has a molecular weight of 632.16 g/mol, XLogP of 2.55, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[1-[2-[3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-2-oxo-1H-quinoline-4-carboxamide is sourced from PubChem (CID 20581600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).