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

C26H25ClFN3O4S2 — CID 126962484

IUPAC4-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluoro-N-methyl-N-(2-phenylethyl)benzamide
SMILESCN(CCc1ccccc1)C(=O)c1ccc(N2CC[C@H](NS(=O)(=O)/C=C/c3ccc(Cl)s3)C2=O)c(F)c1
InChIInChI=1S/C26H25ClFN3O4S2/c1-30(14-11-18-5-3-2-4-6-18)25(32)19-7-9-23(21(28)17-19)31-15-12-22(26(31)33)29-37(34,35)16-13-20-8-10-24(27)36-20/h2-10,13,16-17,22,29H,11-12,14-15H2,1H3/b16-13+/t22-/m0/s1
InChIKeyHGUSNGVGMMJBHJ-ANCZKMTESA-N
MW562.09 g/mol
LogP4.55
Rot. Bonds9

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

4-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluoro-N-methyl-N-(2-phenylethyl)benzamide (PubChem CID 126962484) has the molecular formula C26H25ClFN3O4S2 and a molecular weight of 562.09 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-phenylethyl)benzamide.

Molecular Properties

Compound Name4-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluoro-N-methyl-N-(2-phenylethyl)benzamide
PubChem CID126962484
Molecular FormulaC26H25ClFN3O4S2
Molecular Weight562.09 g/mol
Exact Mass561.10
IUPAC Name4-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluoro-N-methyl-N-(2-phenylethyl)benzamide
SMILESCN(CCc1ccccc1)C(=O)c1ccc(N2CC[C@H](NS(=O)(=O)/C=C/c3ccc(Cl)s3)C2=O)c(F)c1
InChIInChI=1S/C26H25ClFN3O4S2/c1-30(14-11-18-5-3-2-4-6-18)25(32)19-7-9-23(21(28)17-19)31-15-12-22(26(31)33)29-37(34,35)16-13-20-8-10-24(27)36-20/h2-10,13,16-17,22,29H,11-12,14-15H2,1H3/b16-13+/t22-/m0/s1
InChIKeyHGUSNGVGMMJBHJ-ANCZKMTESA-N
XLogP4.55
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.09
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluoro-N-methyl-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 11284322
N-(2-amino-2-oxoethyl)-4-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluoro-N-methylbenzamide
CID 126962494
benzyl 4-[3-[2-(5-chlorothiophen-2-yl)ethenylsulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluorobenzoate
CID 69449884
benzyl 4-[3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluorobenzoate
CID 58957175
(E)-N-[1-(4-acetyl-2-fluorophenyl)-2-oxopyrrolidin-3-yl]-2-(5-chlorothiophen-2-yl)ethenesulfonamide
CID 21114336
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
2-(5-chlorothiophen-2-yl)-N-[1-[4-[2-(dimethylamino)propan-2-yl]-2-fluorophenyl]-2-oxopyrrolidin-3-yl]ethenesulfonamide
CID 69422669
2-(5-chlorothiophen-2-yl)-N-[1-[2-fluoro-4-[1-[2-hydroxyethyl(methyl)amino]ethyl]phenyl]-2-oxopyrrolidin-3-yl]ethenesulfonamide
CID 69422724
2-(5-chlorothiophen-2-yl)-N-[1-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-oxopyrrolidin-3-yl]ethenesulfonamide
CID 69422663
(E)-2-(5-chlorothiophen-2-yl)-N-[1-[2-fluoro-4-(1-morpholin-4-ylethyl)phenyl]-2-oxopyrrolidin-3-yl]ethenesulfonamide
CID 11295256
4-[3-[[(E)-2-(5-chlorothiophen-2-yl)prop-1-enyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluorobenzoic acid
CID 11712273
4-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxo-3H-pyrrol-1-yl]-3-fluoro-N-methylbenzamide
CID 137348270

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-phenylethyl)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-phenylethyl)benzamide (CID 126962484) is 4-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluoro-N-methyl-N-(2-phenylethyl)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-phenylethyl)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-phenylethyl)benzamide is CN(CCc1ccccc1)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-phenylethyl)benzamide?
The InChIKey is HGUSNGVGMMJBHJ-ANCZKMTESA-N. The full InChI is InChI=1S/C26H25ClFN3O4S2/c1-30(14-11-18-5-3-2-4-6-18)25(32)19-7-9-23(21(28)17-19)31-15-12-22(26(31)33)29-37(34,35)16-13-20-8-10-24(27)36-20/h2-10,13,16-17,22,29H,11-12,14-15H2,1H3/b16-13+/t22-/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-phenylethyl)benzamide?
4-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluoro-N-methyl-N-(2-phenylethyl)benzamide has a molecular weight of 562.09 g/mol, XLogP of 4.55, 9 rotatable bonds, 1 hydrogen bond donors, and 5 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-phenylethyl)benzamide is sourced from PubChem (CID 126962484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).