2-[6-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-pyridinyl]benzenesulfonamide

C21H19ClN4O5S3 — CID 52949410

About 2-[6-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-pyridinyl]benzenesulfonamide

2-[6-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-pyridinyl]benzenesulfonamide (PubChem CID 52949410) has the molecular formula C21H19ClN4O5S3 and a molecular weight of 539.06 g/mol. Its IUPAC name is 2-[6-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-pyridinyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 2-[6-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-pyridinyl]benzenesulfonamide
• PubChem CID: 52949410
• Molecular Formula: C21H19ClN4O5S3
• Molecular Weight: 539.06 g/mol
• Exact Mass: 538.02
• IUPAC Name: 2-[6-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-pyridinyl]benzenesulfonamide
• SMILES: NS(=O)(=O)c1ccccc1-c1ccc(N2CC[C@H](NS(=O)(=O)/C=C/c3ccc(Cl)s3)C2=O)nc1
• InChI: InChI=1S/C21H19ClN4O5S3/c22-19-7-6-15(32-19)10-12-33(28,29)25-17-9-11-26(21(17)27)20-8-5-14(13-24-20)16-3-1-2-4-18(16)34(23,30)31/h1-8,10,12-13,17,25H,9,11H2,(H2,23,30,31)/b12-10+/t17-/m0/s1
• InChIKey: CTYWKWPOEWEKJN-JICACKBISA-N
• XLogP: 2.81
• TPSA: 139.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.06
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[6-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-pyridinyl]benzenesulfonamide?

The IUPAC name of 2-[6-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-pyridinyl]benzenesulfonamide (CID 52949410) is 2-[6-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-pyridinyl]benzenesulfonamide.

What is the SMILES notation for 2-[6-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-pyridinyl]benzenesulfonamide?

The canonical SMILES for 2-[6-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-pyridinyl]benzenesulfonamide is NS(=O)(=O)c1ccccc1-c1ccc(N2CC[C@H](NS(=O)(=O)/C=C/c3ccc(Cl)s3)C2=O)nc1.

What is the InChIKey of 2-[6-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-pyridinyl]benzenesulfonamide?

The InChIKey is CTYWKWPOEWEKJN-JICACKBISA-N. The full InChI is InChI=1S/C21H19ClN4O5S3/c22-19-7-6-15(32-19)10-12-33(28,29)25-17-9-11-26(21(17)27)20-8-5-14(13-24-20)16-3-1-2-4-18(16)34(23,30)31/h1-8,10,12-13,17,25H,9,11H2,(H2,23,30,31)/b12-10+/t17-/m0/s1.

What are the key properties of 2-[6-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-pyridinyl]benzenesulfonamide?

2-[6-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-pyridinyl]benzenesulfonamide has a molecular weight of 539.06 g/mol, XLogP of 2.81, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-pyridinyl]benzenesulfonamide is sourced from PubChem (CID 52949410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).