4-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)prop-1-enyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluoro-N-methyl-N-(2-pyridin-3-ylethyl)benzamide

C26H26ClFN4O4S2 — CID 126962513

About 4-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)prop-1-enyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluoro-N-methyl-N-(2-pyridin-3-ylethyl)benzamide

4-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)prop-1-enyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluoro-N-methyl-N-(2-pyridin-3-ylethyl)benzamide (PubChem CID 126962513) has the molecular formula C26H26ClFN4O4S2 and a molecular weight of 577.10 g/mol. Its IUPAC name is 4-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)prop-1-enyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluoro-N-methyl-N-(2-pyridin-3-ylethyl)benzamide.

Molecular Properties

• Compound Name: 4-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)prop-1-enyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluoro-N-methyl-N-(2-pyridin-3-ylethyl)benzamide
• PubChem CID: 126962513
• Molecular Formula: C26H26ClFN4O4S2
• Molecular Weight: 577.10 g/mol
• Exact Mass: 576.11
• IUPAC Name: 4-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)prop-1-enyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluoro-N-methyl-N-(2-pyridin-3-ylethyl)benzamide
• SMILES: C/C(=C\S(=O)(=O)N[C@H]1CCN(c2ccc(C(=O)N(C)CCc3cccnc3)cc2F)C1=O)c1ccc(Cl)s1
• InChI: InChI=1S/C26H26ClFN4O4S2/c1-17(23-7-8-24(27)37-23)16-38(35,36)30-21-10-13-32(26(21)34)22-6-5-19(14-20(22)28)25(33)31(2)12-9-18-4-3-11-29-15-18/h3-8,11,14-16,21,30H,9-10,12-13H2,1-2H3/b17-16+/t21-/m0/s1
• InChIKey: CBPNGFHDUHIGKQ-PQORCFSTSA-N
• XLogP: 4.34
• TPSA: 99.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.10
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)prop-1-enyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluoro-N-methyl-N-(2-pyridin-3-ylethyl)benzamide?

The IUPAC name of 4-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)prop-1-enyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluoro-N-methyl-N-(2-pyridin-3-ylethyl)benzamide (CID 126962513) is 4-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)prop-1-enyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluoro-N-methyl-N-(2-pyridin-3-ylethyl)benzamide.

What is the SMILES notation for 4-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)prop-1-enyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluoro-N-methyl-N-(2-pyridin-3-ylethyl)benzamide?

The canonical SMILES for 4-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)prop-1-enyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluoro-N-methyl-N-(2-pyridin-3-ylethyl)benzamide is C/C(=C\S(=O)(=O)N[C@H]1CCN(c2ccc(C(=O)N(C)CCc3cccnc3)cc2F)C1=O)c1ccc(Cl)s1.

What is the InChIKey of 4-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)prop-1-enyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluoro-N-methyl-N-(2-pyridin-3-ylethyl)benzamide?

The InChIKey is CBPNGFHDUHIGKQ-PQORCFSTSA-N. The full InChI is InChI=1S/C26H26ClFN4O4S2/c1-17(23-7-8-24(27)37-23)16-38(35,36)30-21-10-13-32(26(21)34)22-6-5-19(14-20(22)28)25(33)31(2)12-9-18-4-3-11-29-15-18/h3-8,11,14-16,21,30H,9-10,12-13H2,1-2H3/b17-16+/t21-/m0/s1.

What are the key properties of 4-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)prop-1-enyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluoro-N-methyl-N-(2-pyridin-3-ylethyl)benzamide?

4-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)prop-1-enyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluoro-N-methyl-N-(2-pyridin-3-ylethyl)benzamide has a molecular weight of 577.10 g/mol, XLogP of 4.34, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)prop-1-enyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluoro-N-methyl-N-(2-pyridin-3-ylethyl)benzamide is sourced from PubChem (CID 126962513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).