2-(5-chlorothiophen-2-yl)sulfonyl-N'-[4-(3-oxo-1H-isoindol-2-yl)phenyl]ethanimidamide

C20H16ClN3O3S2 — CID 58417934

IUPAC2-(5-chlorothiophen-2-yl)sulfonyl-N'-[4-(3-oxo-1H-isoindol-2-yl)phenyl]ethanimidamide
SMILESN/C(CS(=O)(=O)c1ccc(Cl)s1)=N\c1ccc(N2Cc3ccccc3C2=O)cc1
InChIInChI=1S/C20H16ClN3O3S2/c21-17-9-10-19(28-17)29(26,27)12-18(22)23-14-5-7-15(8-6-14)24-11-13-3-1-2-4-16(13)20(24)25/h1-10H,11-12H2,(H2,22,23)
InChIKeyXYWNDOAFIVXZNB-UHFFFAOYSA-N
MW445.95 g/mol
LogP4.02
Rot. Bonds5

About 2-(5-chlorothiophen-2-yl)sulfonyl-N'-[4-(3-oxo-1H-isoindol-2-yl)phenyl]ethanimidamide

2-(5-chlorothiophen-2-yl)sulfonyl-N'-[4-(3-oxo-1H-isoindol-2-yl)phenyl]ethanimidamide (PubChem CID 58417934) has the molecular formula C20H16ClN3O3S2 and a molecular weight of 445.95 g/mol. Its IUPAC name is 2-(5-chlorothiophen-2-yl)sulfonyl-N'-[4-(3-oxo-1H-isoindol-2-yl)phenyl]ethanimidamide.

Molecular Properties

Compound Name2-(5-chlorothiophen-2-yl)sulfonyl-N'-[4-(3-oxo-1H-isoindol-2-yl)phenyl]ethanimidamide
PubChem CID58417934
Molecular FormulaC20H16ClN3O3S2
Molecular Weight445.95 g/mol
Exact Mass445.03
IUPAC Name2-(5-chlorothiophen-2-yl)sulfonyl-N'-[4-(3-oxo-1H-isoindol-2-yl)phenyl]ethanimidamide
SMILESN/C(CS(=O)(=O)c1ccc(Cl)s1)=N\c1ccc(N2Cc3ccccc3C2=O)cc1
InChIInChI=1S/C20H16ClN3O3S2/c21-17-9-10-19(28-17)29(26,27)12-18(22)23-14-5-7-15(8-6-14)24-11-13-3-1-2-4-16(13)20(24)25/h1-10H,11-12H2,(H2,22,23)
InChIKeyXYWNDOAFIVXZNB-UHFFFAOYSA-N
XLogP4.02
TPSA92.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.95
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(5-chlorothiophen-2-yl)sulfonyl-N'-[4-(3-oxo-1H-isoindol-2-yl)phenyl]ethanimidamide?
The IUPAC name of 2-(5-chlorothiophen-2-yl)sulfonyl-N'-[4-(3-oxo-1H-isoindol-2-yl)phenyl]ethanimidamide (CID 58417934) is 2-(5-chlorothiophen-2-yl)sulfonyl-N'-[4-(3-oxo-1H-isoindol-2-yl)phenyl]ethanimidamide.
What is the SMILES notation for 2-(5-chlorothiophen-2-yl)sulfonyl-N'-[4-(3-oxo-1H-isoindol-2-yl)phenyl]ethanimidamide?
The canonical SMILES for 2-(5-chlorothiophen-2-yl)sulfonyl-N'-[4-(3-oxo-1H-isoindol-2-yl)phenyl]ethanimidamide is N/C(CS(=O)(=O)c1ccc(Cl)s1)=N\c1ccc(N2Cc3ccccc3C2=O)cc1.
What is the InChIKey of 2-(5-chlorothiophen-2-yl)sulfonyl-N'-[4-(3-oxo-1H-isoindol-2-yl)phenyl]ethanimidamide?
The InChIKey is XYWNDOAFIVXZNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN3O3S2/c21-17-9-10-19(28-17)29(26,27)12-18(22)23-14-5-7-15(8-6-14)24-11-13-3-1-2-4-16(13)20(24)25/h1-10H,11-12H2,(H2,22,23).
What are the key properties of 2-(5-chlorothiophen-2-yl)sulfonyl-N'-[4-(3-oxo-1H-isoindol-2-yl)phenyl]ethanimidamide?
2-(5-chlorothiophen-2-yl)sulfonyl-N'-[4-(3-oxo-1H-isoindol-2-yl)phenyl]ethanimidamide has a molecular weight of 445.95 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chlorothiophen-2-yl)sulfonyl-N'-[4-(3-oxo-1H-isoindol-2-yl)phenyl]ethanimidamide is sourced from PubChem (CID 58417934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).