N'-[(2S)-2-(4-fluorophenyl)-2-thiophen-2-ylsulfonylethyl]-N-prop-2-enyloxamide

C17H17FN2O4S2 — CID 9182698

IUPACN'-[(2S)-2-(4-fluorophenyl)-2-thiophen-2-ylsulfonylethyl]-N-prop-2-enyloxamide
SMILESC=CCNC(=O)C(=O)NC[C@H](c1ccc(F)cc1)S(=O)(=O)c1cccs1
InChIInChI=1S/C17H17FN2O4S2/c1-2-9-19-16(21)17(22)20-11-14(12-5-7-13(18)8-6-12)26(23,24)15-4-3-10-25-15/h2-8,10,14H,1,9,11H2,(H,19,21)(H,20,22)/t14-/m1/s1
InChIKeyHWEKTNGHIDDVDB-CQSZACIVSA-N
MW396.47 g/mol
LogP1.82
Rot. Bonds7

About N'-[(2S)-2-(4-fluorophenyl)-2-thiophen-2-ylsulfonylethyl]-N-prop-2-enyloxamide

N'-[(2S)-2-(4-fluorophenyl)-2-thiophen-2-ylsulfonylethyl]-N-prop-2-enyloxamide (PubChem CID 9182698) has the molecular formula C17H17FN2O4S2 and a molecular weight of 396.47 g/mol. Its IUPAC name is N'-[(2S)-2-(4-fluorophenyl)-2-thiophen-2-ylsulfonylethyl]-N-prop-2-enyloxamide.

Molecular Properties

Compound NameN'-[(2S)-2-(4-fluorophenyl)-2-thiophen-2-ylsulfonylethyl]-N-prop-2-enyloxamide
PubChem CID9182698
Molecular FormulaC17H17FN2O4S2
Molecular Weight396.47 g/mol
Exact Mass396.06
IUPAC NameN'-[(2S)-2-(4-fluorophenyl)-2-thiophen-2-ylsulfonylethyl]-N-prop-2-enyloxamide
SMILESC=CCNC(=O)C(=O)NC[C@H](c1ccc(F)cc1)S(=O)(=O)c1cccs1
InChIInChI=1S/C17H17FN2O4S2/c1-2-9-19-16(21)17(22)20-11-14(12-5-7-13(18)8-6-12)26(23,24)15-4-3-10-25-15/h2-8,10,14H,1,9,11H2,(H,19,21)(H,20,22)/t14-/m1/s1
InChIKeyHWEKTNGHIDDVDB-CQSZACIVSA-N
XLogP1.82
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N'-cyclopropyl-N-[(2S)-2-(4-fluorophenyl)-2-thiophen-2-ylsulfonylethyl]oxamide
CID 9182679
N-[2-(4-fluorophenyl)-2-thiophen-2-ylsulfonylethyl]benzamide
CID 44649417
N-[(2R)-2-(4-fluorophenyl)-2-thiophen-2-ylsulfonylethyl]cyclopropanecarboxamide
CID 9182162
N-[(2R)-2-(4-fluorophenyl)-2-thiophen-2-ylsulfonylethyl]-2-methylbenzamide
CID 9182326
N-[(2S)-2-(4-fluorophenyl)-2-thiophen-2-ylsulfonylethyl]furan-2-carboxamide
CID 9182290
4-fluoro-N-(2-phenyl-2-thiophen-2-ylsulfonylethyl)benzamide
CID 44649058
N-[2-(4-fluorophenyl)-2-thiophen-2-ylsulfonylethyl]cyclopentanecarboxamide
CID 110406562
N-[2-(4-fluorophenyl)-2-thiophen-2-ylsulfonylethyl]methanesulfonamide
CID 44649354
N-[2-(4-fluorophenyl)-2-thiophen-2-ylsulfonylethyl]morpholine-4-carboxamide
CID 110429146
N'-[(2R)-2-(4-methylphenyl)-2-thiophen-2-ylsulfonylethyl]-N-propyloxamide
CID 9181718
N-[(2S)-2-(4-methylphenyl)-2-thiophen-2-ylsulfonylethyl]-N'-propan-2-yloxamide
CID 9181738
N'-[(2S)-2-[4-(dimethylamino)phenyl]-2-thiophen-2-ylsulfonylethyl]-N-methyloxamide
CID 9159087

Frequently Asked Questions

What is the IUPAC name of N'-[(2S)-2-(4-fluorophenyl)-2-thiophen-2-ylsulfonylethyl]-N-prop-2-enyloxamide?
The IUPAC name of N'-[(2S)-2-(4-fluorophenyl)-2-thiophen-2-ylsulfonylethyl]-N-prop-2-enyloxamide (CID 9182698) is N'-[(2S)-2-(4-fluorophenyl)-2-thiophen-2-ylsulfonylethyl]-N-prop-2-enyloxamide.
What is the SMILES notation for N'-[(2S)-2-(4-fluorophenyl)-2-thiophen-2-ylsulfonylethyl]-N-prop-2-enyloxamide?
The canonical SMILES for N'-[(2S)-2-(4-fluorophenyl)-2-thiophen-2-ylsulfonylethyl]-N-prop-2-enyloxamide is C=CCNC(=O)C(=O)NC[C@H](c1ccc(F)cc1)S(=O)(=O)c1cccs1.
What is the InChIKey of N'-[(2S)-2-(4-fluorophenyl)-2-thiophen-2-ylsulfonylethyl]-N-prop-2-enyloxamide?
The InChIKey is HWEKTNGHIDDVDB-CQSZACIVSA-N. The full InChI is InChI=1S/C17H17FN2O4S2/c1-2-9-19-16(21)17(22)20-11-14(12-5-7-13(18)8-6-12)26(23,24)15-4-3-10-25-15/h2-8,10,14H,1,9,11H2,(H,19,21)(H,20,22)/t14-/m1/s1.
What are the key properties of N'-[(2S)-2-(4-fluorophenyl)-2-thiophen-2-ylsulfonylethyl]-N-prop-2-enyloxamide?
N'-[(2S)-2-(4-fluorophenyl)-2-thiophen-2-ylsulfonylethyl]-N-prop-2-enyloxamide has a molecular weight of 396.47 g/mol, XLogP of 1.82, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2S)-2-(4-fluorophenyl)-2-thiophen-2-ylsulfonylethyl]-N-prop-2-enyloxamide is sourced from PubChem (CID 9182698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).