4-[3-[[(E)-2-(5-chlorothiophen-2-yl)prop-1-enyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluorobenzoic acid

C18H16ClFN2O5S2 — CID 11712273

IUPAC4-[3-[[(E)-2-(5-chlorothiophen-2-yl)prop-1-enyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluorobenzoic acid
SMILESC/C(=C\S(=O)(=O)NC1CCN(c2ccc(C(=O)O)cc2F)C1=O)c1ccc(Cl)s1
InChIInChI=1S/C18H16ClFN2O5S2/c1-10(15-4-5-16(19)28-15)9-29(26,27)21-13-6-7-22(17(13)23)14-3-2-11(18(24)25)8-12(14)20/h2-5,8-9,13,21H,6-7H2,1H3,(H,24,25)/b10-9+
InChIKeyUNQQKQRQXCGEQE-MDZDMXLPSA-N
MW458.92 g/mol
LogP3.32
Rot. Bonds6

About 4-[3-[[(E)-2-(5-chlorothiophen-2-yl)prop-1-enyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluorobenzoic acid

4-[3-[[(E)-2-(5-chlorothiophen-2-yl)prop-1-enyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluorobenzoic acid (PubChem CID 11712273) has the molecular formula C18H16ClFN2O5S2 and a molecular weight of 458.92 g/mol. Its IUPAC name is 4-[3-[[(E)-2-(5-chlorothiophen-2-yl)prop-1-enyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[3-[[(E)-2-(5-chlorothiophen-2-yl)prop-1-enyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluorobenzoic acid
PubChem CID11712273
Molecular FormulaC18H16ClFN2O5S2
Molecular Weight458.92 g/mol
Exact Mass458.02
IUPAC Name4-[3-[[(E)-2-(5-chlorothiophen-2-yl)prop-1-enyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluorobenzoic acid
SMILESC/C(=C\S(=O)(=O)NC1CCN(c2ccc(C(=O)O)cc2F)C1=O)c1ccc(Cl)s1
InChIInChI=1S/C18H16ClFN2O5S2/c1-10(15-4-5-16(19)28-15)9-29(26,27)21-13-6-7-22(17(13)23)14-3-2-11(18(24)25)8-12(14)20/h2-5,8-9,13,21H,6-7H2,1H3,(H,24,25)/b10-9+
InChIKeyUNQQKQRQXCGEQE-MDZDMXLPSA-N
XLogP3.32
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.92
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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
(E)-N-[1-(4-acetyl-2-fluorophenyl)-2-oxopyrrolidin-3-yl]-2-(5-chlorothiophen-2-yl)ethenesulfonamide
CID 21114336
(2-amino-2-oxoethyl)-[[1-[4-[(3S)-3-[2-(5-chlorothiophen-2-yl)prop-1-enylsulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluorophenyl]imidazol-2-yl]methyl]-dimethylazanium
CID 173209073
(E)-2-(5-chlorothiophen-2-yl)-N-[1-[4-[1-(dimethylamino)ethyl]-2,6-difluorophenyl]-2-oxopyrrolidin-3-yl]prop-1-ene-1-sulfonamide
CID 21114283
4-[(3S)-3-[[(Z)-2-(5-chlorothiophen-2-yl)prop-1-enyl]sulfonyl-cyclopentylamino]-2-oxopyrrolidin-1-yl]-3-fluoro-N,N-dimethylbenzamide
CID 69217340
2-(5-chlorothiophen-2-yl)-N-[1-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-oxopyrrolidin-3-yl]ethenesulfonamide
CID 69422663
benzyl 4-[3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluorobenzoate
CID 58957175
benzyl 4-[3-[2-(5-chlorothiophen-2-yl)ethenylsulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluorobenzoate
CID 69449884
4-[(3S)-3-[[(Z)-2-(5-chlorothiophen-2-yl)prop-1-enyl]sulfonyl-[2-(dimethylamino)ethyl]amino]-2-oxopyrrolidin-1-yl]-3-fluoro-N,N-dimethylbenzamide
CID 69219905
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
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
4-[3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluorobenzoic acid
CID 58957179

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[(E)-2-(5-chlorothiophen-2-yl)prop-1-enyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluorobenzoic acid?
The IUPAC name of 4-[3-[[(E)-2-(5-chlorothiophen-2-yl)prop-1-enyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluorobenzoic acid (CID 11712273) is 4-[3-[[(E)-2-(5-chlorothiophen-2-yl)prop-1-enyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[3-[[(E)-2-(5-chlorothiophen-2-yl)prop-1-enyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluorobenzoic acid?
The canonical SMILES for 4-[3-[[(E)-2-(5-chlorothiophen-2-yl)prop-1-enyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluorobenzoic acid is C/C(=C\S(=O)(=O)NC1CCN(c2ccc(C(=O)O)cc2F)C1=O)c1ccc(Cl)s1.
What is the InChIKey of 4-[3-[[(E)-2-(5-chlorothiophen-2-yl)prop-1-enyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluorobenzoic acid?
The InChIKey is UNQQKQRQXCGEQE-MDZDMXLPSA-N. The full InChI is InChI=1S/C18H16ClFN2O5S2/c1-10(15-4-5-16(19)28-15)9-29(26,27)21-13-6-7-22(17(13)23)14-3-2-11(18(24)25)8-12(14)20/h2-5,8-9,13,21H,6-7H2,1H3,(H,24,25)/b10-9+.
What are the key properties of 4-[3-[[(E)-2-(5-chlorothiophen-2-yl)prop-1-enyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluorobenzoic acid?
4-[3-[[(E)-2-(5-chlorothiophen-2-yl)prop-1-enyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluorobenzoic acid has a molecular weight of 458.92 g/mol, XLogP of 3.32, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[(E)-2-(5-chlorothiophen-2-yl)prop-1-enyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluorobenzoic acid is sourced from PubChem (CID 11712273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).