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

C21H21ClFN3O4S2 — CID 126962493

IUPAC4-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluoro-N-methyl-N-prop-2-enylbenzamide
SMILESC=CCN(C)C(=O)c1ccc(N2CC[C@H](NS(=O)(=O)/C=C/c3ccc(Cl)s3)C2=O)c(F)c1
InChIInChI=1S/C21H21ClFN3O4S2/c1-3-10-25(2)20(27)14-4-6-18(16(23)13-14)26-11-8-17(21(26)28)24-32(29,30)12-9-15-5-7-19(22)31-15/h3-7,9,12-13,17,24H,1,8,10-11H2,2H3/b12-9+/t17-/m0/s1
InChIKeyPKEABSGNCCITEN-KQPPXVQYSA-N
MW498.00 g/mol
LogP3.49
Rot. Bonds8

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

4-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluoro-N-methyl-N-prop-2-enylbenzamide (PubChem CID 126962493) has the molecular formula C21H21ClFN3O4S2 and a molecular weight of 498.00 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-prop-2-enylbenzamide.

Molecular Properties

Compound Name4-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluoro-N-methyl-N-prop-2-enylbenzamide
PubChem CID126962493
Molecular FormulaC21H21ClFN3O4S2
Molecular Weight498.00 g/mol
Exact Mass497.06
IUPAC Name4-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluoro-N-methyl-N-prop-2-enylbenzamide
SMILESC=CCN(C)C(=O)c1ccc(N2CC[C@H](NS(=O)(=O)/C=C/c3ccc(Cl)s3)C2=O)c(F)c1
InChIInChI=1S/C21H21ClFN3O4S2/c1-3-10-25(2)20(27)14-4-6-18(16(23)13-14)26-11-8-17(21(26)28)24-32(29,30)12-9-15-5-7-19(22)31-15/h3-7,9,12-13,17,24H,1,8,10-11H2,2H3/b12-9+/t17-/m0/s1
InChIKeyPKEABSGNCCITEN-KQPPXVQYSA-N
XLogP3.49
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.00
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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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-prop-2-enylbenzamide?
The IUPAC name of 4-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluoro-N-methyl-N-prop-2-enylbenzamide (CID 126962493) is 4-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluoro-N-methyl-N-prop-2-enylbenzamide.
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-prop-2-enylbenzamide?
The canonical SMILES for 4-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluoro-N-methyl-N-prop-2-enylbenzamide is C=CCN(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-prop-2-enylbenzamide?
The InChIKey is PKEABSGNCCITEN-KQPPXVQYSA-N. The full InChI is InChI=1S/C21H21ClFN3O4S2/c1-3-10-25(2)20(27)14-4-6-18(16(23)13-14)26-11-8-17(21(26)28)24-32(29,30)12-9-15-5-7-19(22)31-15/h3-7,9,12-13,17,24H,1,8,10-11H2,2H3/b12-9+/t17-/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-prop-2-enylbenzamide?
4-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluoro-N-methyl-N-prop-2-enylbenzamide has a molecular weight of 498.00 g/mol, XLogP of 3.49, 8 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-prop-2-enylbenzamide is sourced from PubChem (CID 126962493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).