4-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxo-3H-pyrrol-1-yl]-3-fluoro-N-methylbenzamide

C18H15ClFN3O4S2 — CID 137348270

IUPAC4-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxo-3H-pyrrol-1-yl]-3-fluoro-N-methylbenzamide
SMILESCNC(=O)c1ccc(N2C=C[C@H](NS(=O)(=O)/C=C/c3ccc(Cl)s3)C2=O)c(F)c1
InChIInChI=1S/C18H15ClFN3O4S2/c1-21-17(24)11-2-4-15(13(20)10-11)23-8-6-14(18(23)25)22-29(26,27)9-7-12-3-5-16(19)28-12/h2-10,14,22H,1H3,(H,21,24)/b9-7+/t14-/m0/s1
InChIKeyAJYGFYXIRNIYPA-KGXGESDWSA-N
MW455.92 g/mol
LogP2.72
Rot. Bonds6

About 4-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxo-3H-pyrrol-1-yl]-3-fluoro-N-methylbenzamide

4-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxo-3H-pyrrol-1-yl]-3-fluoro-N-methylbenzamide (PubChem CID 137348270) has the molecular formula C18H15ClFN3O4S2 and a molecular weight of 455.92 g/mol. Its IUPAC name is 4-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxo-3H-pyrrol-1-yl]-3-fluoro-N-methylbenzamide.

Molecular Properties

Compound Name4-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxo-3H-pyrrol-1-yl]-3-fluoro-N-methylbenzamide
PubChem CID137348270
Molecular FormulaC18H15ClFN3O4S2
Molecular Weight455.92 g/mol
Exact Mass455.02
IUPAC Name4-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxo-3H-pyrrol-1-yl]-3-fluoro-N-methylbenzamide
SMILESCNC(=O)c1ccc(N2C=C[C@H](NS(=O)(=O)/C=C/c3ccc(Cl)s3)C2=O)c(F)c1
InChIInChI=1S/C18H15ClFN3O4S2/c1-21-17(24)11-2-4-15(13(20)10-11)23-8-6-14(18(23)25)22-29(26,27)9-7-12-3-5-16(19)28-12/h2-10,14,22H,1H3,(H,21,24)/b9-7+/t14-/m0/s1
InChIKeyAJYGFYXIRNIYPA-KGXGESDWSA-N
XLogP2.72
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.92
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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-oxo-3H-pyrrol-1-yl]-3-fluoro-N-methylbenzamide?
The IUPAC name of 4-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxo-3H-pyrrol-1-yl]-3-fluoro-N-methylbenzamide (CID 137348270) is 4-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxo-3H-pyrrol-1-yl]-3-fluoro-N-methylbenzamide.
What is the SMILES notation for 4-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxo-3H-pyrrol-1-yl]-3-fluoro-N-methylbenzamide?
The canonical SMILES for 4-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxo-3H-pyrrol-1-yl]-3-fluoro-N-methylbenzamide is CNC(=O)c1ccc(N2C=C[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-oxo-3H-pyrrol-1-yl]-3-fluoro-N-methylbenzamide?
The InChIKey is AJYGFYXIRNIYPA-KGXGESDWSA-N. The full InChI is InChI=1S/C18H15ClFN3O4S2/c1-21-17(24)11-2-4-15(13(20)10-11)23-8-6-14(18(23)25)22-29(26,27)9-7-12-3-5-16(19)28-12/h2-10,14,22H,1H3,(H,21,24)/b9-7+/t14-/m0/s1.
What are the key properties of 4-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxo-3H-pyrrol-1-yl]-3-fluoro-N-methylbenzamide?
4-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxo-3H-pyrrol-1-yl]-3-fluoro-N-methylbenzamide has a molecular weight of 455.92 g/mol, XLogP of 2.72, 6 rotatable bonds, 2 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-oxo-3H-pyrrol-1-yl]-3-fluoro-N-methylbenzamide is sourced from PubChem (CID 137348270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).