N'-[(2S)-2-(4-methylphenyl)sulfonyl-2-thiophen-2-ylethyl]-N-[[(2R)-oxolan-2-yl]methyl]oxamide

C20H24N2O5S2 — CID 27505935

IUPACN'-[(2S)-2-(4-methylphenyl)sulfonyl-2-thiophen-2-ylethyl]-N-[[(2R)-oxolan-2-yl]methyl]oxamide
SMILESCc1ccc(S(=O)(=O)[C@@H](CNC(=O)C(=O)NC[C@H]2CCCO2)c2cccs2)cc1
InChIInChI=1S/C20H24N2O5S2/c1-14-6-8-16(9-7-14)29(25,26)18(17-5-3-11-28-17)13-22-20(24)19(23)21-12-15-4-2-10-27-15/h3,5-9,11,15,18H,2,4,10,12-13H2,1H3,(H,21,23)(H,22,24)/t15-,18+/m1/s1
InChIKeyVZAXWMXXCNKUEC-QAPCUYQASA-N
MW436.56 g/mol
LogP1.98
Rot. Bonds7

About N'-[(2S)-2-(4-methylphenyl)sulfonyl-2-thiophen-2-ylethyl]-N-[[(2R)-oxolan-2-yl]methyl]oxamide

N'-[(2S)-2-(4-methylphenyl)sulfonyl-2-thiophen-2-ylethyl]-N-[[(2R)-oxolan-2-yl]methyl]oxamide (PubChem CID 27505935) has the molecular formula C20H24N2O5S2 and a molecular weight of 436.56 g/mol. Its IUPAC name is N'-[(2S)-2-(4-methylphenyl)sulfonyl-2-thiophen-2-ylethyl]-N-[[(2R)-oxolan-2-yl]methyl]oxamide.

Molecular Properties

Compound NameN'-[(2S)-2-(4-methylphenyl)sulfonyl-2-thiophen-2-ylethyl]-N-[[(2R)-oxolan-2-yl]methyl]oxamide
PubChem CID27505935
Molecular FormulaC20H24N2O5S2
Molecular Weight436.56 g/mol
Exact Mass436.11
IUPAC NameN'-[(2S)-2-(4-methylphenyl)sulfonyl-2-thiophen-2-ylethyl]-N-[[(2R)-oxolan-2-yl]methyl]oxamide
SMILESCc1ccc(S(=O)(=O)[C@@H](CNC(=O)C(=O)NC[C@H]2CCCO2)c2cccs2)cc1
InChIInChI=1S/C20H24N2O5S2/c1-14-6-8-16(9-7-14)29(25,26)18(17-5-3-11-28-17)13-22-20(24)19(23)21-12-15-4-2-10-27-15/h3,5-9,11,15,18H,2,4,10,12-13H2,1H3,(H,21,23)(H,22,24)/t15-,18+/m1/s1
InChIKeyVZAXWMXXCNKUEC-QAPCUYQASA-N
XLogP1.98
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.56
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N'-[(2R)-2-(4-chlorophenyl)sulfonyl-2-thiophen-2-ylethyl]-N-[[(2R)-oxolan-2-yl]methyl]oxamide
CID 92693469
N'-cyclopentyl-N-[(2R)-2-(4-methylphenyl)sulfonyl-2-thiophen-2-ylethyl]oxamide
CID 7268492
N'-cyclohexyl-N-[2-(4-methylphenyl)sulfonyl-2-thiophen-2-ylethyl]oxamide
CID 22584000
N'-[(2S)-2-(benzenesulfonyl)-2-phenylethyl]-N-[[(2S)-oxolan-2-yl]methyl]oxamide
CID 9185287
N-(furan-2-ylmethyl)-N'-[(2R)-2-(4-methylphenyl)sulfonyl-2-thiophen-2-ylethyl]oxamide
CID 27506079
N'-[(2R)-2-(4-methylphenyl)sulfonyl-2-thiophen-2-ylethyl]-N-(pyridin-4-ylmethyl)oxamide
CID 27506090
N'-[2-(4-methylphenyl)sulfonyl-2-thiophen-2-ylethyl]-N-(pyridin-2-ylmethyl)oxamide
CID 22584011
N-[(2-chlorophenyl)methyl]-N'-[2-(4-methylphenyl)sulfonyl-2-thiophen-2-ylethyl]oxamide
CID 22584028
N'-cyclopropyl-N-[(2S)-2-(3,4-dimethylphenyl)sulfonyl-2-thiophen-2-ylethyl]oxamide
CID 9162725
N'-cyclopentyl-N-[(2S)-2-(4-fluorophenyl)sulfonyl-2-thiophen-2-ylethyl]oxamide
CID 41193304
N-[(2S)-2-(4-chlorophenyl)sulfonyl-2-thiophen-2-ylethyl]-N'-cyclohexyloxamide
CID 92693458
N-[(2S)-2-(4-methylphenyl)sulfonyl-2-thiophen-2-ylethyl]-1,3-benzodioxole-5-carboxamide
CID 92693454

Frequently Asked Questions

What is the IUPAC name of N'-[(2S)-2-(4-methylphenyl)sulfonyl-2-thiophen-2-ylethyl]-N-[[(2R)-oxolan-2-yl]methyl]oxamide?
The IUPAC name of N'-[(2S)-2-(4-methylphenyl)sulfonyl-2-thiophen-2-ylethyl]-N-[[(2R)-oxolan-2-yl]methyl]oxamide (CID 27505935) is N'-[(2S)-2-(4-methylphenyl)sulfonyl-2-thiophen-2-ylethyl]-N-[[(2R)-oxolan-2-yl]methyl]oxamide.
What is the SMILES notation for N'-[(2S)-2-(4-methylphenyl)sulfonyl-2-thiophen-2-ylethyl]-N-[[(2R)-oxolan-2-yl]methyl]oxamide?
The canonical SMILES for N'-[(2S)-2-(4-methylphenyl)sulfonyl-2-thiophen-2-ylethyl]-N-[[(2R)-oxolan-2-yl]methyl]oxamide is Cc1ccc(S(=O)(=O)[C@@H](CNC(=O)C(=O)NC[C@H]2CCCO2)c2cccs2)cc1.
What is the InChIKey of N'-[(2S)-2-(4-methylphenyl)sulfonyl-2-thiophen-2-ylethyl]-N-[[(2R)-oxolan-2-yl]methyl]oxamide?
The InChIKey is VZAXWMXXCNKUEC-QAPCUYQASA-N. The full InChI is InChI=1S/C20H24N2O5S2/c1-14-6-8-16(9-7-14)29(25,26)18(17-5-3-11-28-17)13-22-20(24)19(23)21-12-15-4-2-10-27-15/h3,5-9,11,15,18H,2,4,10,12-13H2,1H3,(H,21,23)(H,22,24)/t15-,18+/m1/s1.
What are the key properties of N'-[(2S)-2-(4-methylphenyl)sulfonyl-2-thiophen-2-ylethyl]-N-[[(2R)-oxolan-2-yl]methyl]oxamide?
N'-[(2S)-2-(4-methylphenyl)sulfonyl-2-thiophen-2-ylethyl]-N-[[(2R)-oxolan-2-yl]methyl]oxamide has a molecular weight of 436.56 g/mol, XLogP of 1.98, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2S)-2-(4-methylphenyl)sulfonyl-2-thiophen-2-ylethyl]-N-[[(2R)-oxolan-2-yl]methyl]oxamide is sourced from PubChem (CID 27505935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).