4-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluoro-N-methyl-N-[2-(5-methyl-1H-imidazol-4-yl)ethyl]benzamide

C24H25ClFN5O4S2 — CID 126962500

About 4-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluoro-N-methyl-N-[2-(5-methyl-1H-imidazol-4-yl)ethyl]benzamide

4-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluoro-N-methyl-N-[2-(5-methyl-1H-imidazol-4-yl)ethyl]benzamide (PubChem CID 126962500) has the molecular formula C24H25ClFN5O4S2 and a molecular weight of 566.08 g/mol. Its IUPAC name is 4-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluoro-N-methyl-N-[2-(5-methyl-1H-imidazol-4-yl)ethyl]benzamide.

Molecular Properties

• Compound Name: 4-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluoro-N-methyl-N-[2-(5-methyl-1H-imidazol-4-yl)ethyl]benzamide
• PubChem CID: 126962500
• Molecular Formula: C24H25ClFN5O4S2
• Molecular Weight: 566.08 g/mol
• Exact Mass: 565.10
• IUPAC Name: 4-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluoro-N-methyl-N-[2-(5-methyl-1H-imidazol-4-yl)ethyl]benzamide
• SMILES: Cc1[nH]cnc1CCN(C)C(=O)c1ccc(N2CC[C@H](NS(=O)(=O)/C=C/c3ccc(Cl)s3)C2=O)c(F)c1
• InChI: InChI=1S/C24H25ClFN5O4S2/c1-15-19(28-14-27-15)7-10-30(2)23(32)16-3-5-21(18(26)13-16)31-11-8-20(24(31)33)29-37(34,35)12-9-17-4-6-22(25)36-17/h3-6,9,12-14,20,29H,7-8,10-11H2,1-2H3,(H,27,28)/b12-9+/t20-/m0/s1
• InChIKey: RJTVQXDFOITLQN-JTPHSUOKSA-N
• XLogP: 3.58
• TPSA: 115.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.08
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluoro-N-methyl-N-[2-(5-methyl-1H-imidazol-4-yl)ethyl]benzamide?

The IUPAC name of 4-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluoro-N-methyl-N-[2-(5-methyl-1H-imidazol-4-yl)ethyl]benzamide (CID 126962500) is 4-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluoro-N-methyl-N-[2-(5-methyl-1H-imidazol-4-yl)ethyl]benzamide.

What is the SMILES notation for 4-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluoro-N-methyl-N-[2-(5-methyl-1H-imidazol-4-yl)ethyl]benzamide?

The canonical SMILES for 4-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluoro-N-methyl-N-[2-(5-methyl-1H-imidazol-4-yl)ethyl]benzamide is Cc1[nH]cnc1CCN(C)C(=O)c1ccc(N2CC[C@H](NS(=O)(=O)/C=C/c3ccc(Cl)s3)C2=O)c(F)c1.

What is the InChIKey of 4-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluoro-N-methyl-N-[2-(5-methyl-1H-imidazol-4-yl)ethyl]benzamide?

The InChIKey is RJTVQXDFOITLQN-JTPHSUOKSA-N. The full InChI is InChI=1S/C24H25ClFN5O4S2/c1-15-19(28-14-27-15)7-10-30(2)23(32)16-3-5-21(18(26)13-16)31-11-8-20(24(31)33)29-37(34,35)12-9-17-4-6-22(25)36-17/h3-6,9,12-14,20,29H,7-8,10-11H2,1-2H3,(H,27,28)/b12-9+/t20-/m0/s1.

What are the key properties of 4-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluoro-N-methyl-N-[2-(5-methyl-1H-imidazol-4-yl)ethyl]benzamide?

4-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluoro-N-methyl-N-[2-(5-methyl-1H-imidazol-4-yl)ethyl]benzamide has a molecular weight of 566.08 g/mol, XLogP of 3.58, 9 rotatable bonds, 2 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)ethenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluoro-N-methyl-N-[2-(5-methyl-1H-imidazol-4-yl)ethyl]benzamide is sourced from PubChem (CID 126962500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).