N'-[(2S)-2-(furan-2-yl)-2-thiophen-2-ylsulfonylethyl]-N-(3-phenylpropyl)oxamide

C21H22N2O5S2 — CID 27558122

IUPACN'-[(2S)-2-(furan-2-yl)-2-thiophen-2-ylsulfonylethyl]-N-(3-phenylpropyl)oxamide
SMILESO=C(NCCCc1ccccc1)C(=O)NC[C@@H](c1ccco1)S(=O)(=O)c1cccs1
InChIInChI=1S/C21H22N2O5S2/c24-20(22-12-4-9-16-7-2-1-3-8-16)21(25)23-15-18(17-10-5-13-28-17)30(26,27)19-11-6-14-29-19/h1-3,5-8,10-11,13-14,18H,4,9,12,15H2,(H,22,24)(H,23,25)/t18-/m0/s1
InChIKeyOHBPELYTYCLOIZ-SFHVURJKSA-N
MW446.55 g/mol
LogP2.72
Rot. Bonds9

About N'-[(2S)-2-(furan-2-yl)-2-thiophen-2-ylsulfonylethyl]-N-(3-phenylpropyl)oxamide

N'-[(2S)-2-(furan-2-yl)-2-thiophen-2-ylsulfonylethyl]-N-(3-phenylpropyl)oxamide (PubChem CID 27558122) has the molecular formula C21H22N2O5S2 and a molecular weight of 446.55 g/mol. Its IUPAC name is N'-[(2S)-2-(furan-2-yl)-2-thiophen-2-ylsulfonylethyl]-N-(3-phenylpropyl)oxamide.

Molecular Properties

Compound NameN'-[(2S)-2-(furan-2-yl)-2-thiophen-2-ylsulfonylethyl]-N-(3-phenylpropyl)oxamide
PubChem CID27558122
Molecular FormulaC21H22N2O5S2
Molecular Weight446.55 g/mol
Exact Mass446.10
IUPAC NameN'-[(2S)-2-(furan-2-yl)-2-thiophen-2-ylsulfonylethyl]-N-(3-phenylpropyl)oxamide
SMILESO=C(NCCCc1ccccc1)C(=O)NC[C@@H](c1ccco1)S(=O)(=O)c1cccs1
InChIInChI=1S/C21H22N2O5S2/c24-20(22-12-4-9-16-7-2-1-3-8-16)21(25)23-15-18(17-10-5-13-28-17)30(26,27)19-11-6-14-29-19/h1-3,5-8,10-11,13-14,18H,4,9,12,15H2,(H,22,24)(H,23,25)/t18-/m0/s1
InChIKeyOHBPELYTYCLOIZ-SFHVURJKSA-N
XLogP2.72
TPSA105.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(dimethylamino)ethyl]-N'-[2-(furan-2-yl)-2-thiophen-2-ylsulfonylethyl]oxamide
CID 22584641
N'-[(2S)-2-(furan-2-yl)-2-thiophen-2-ylsulfonylethyl]-N-(pyridin-2-ylmethyl)oxamide
CID 27569543
N-[(4-fluorophenyl)methyl]-N'-[(2R)-2-(furan-2-yl)-2-thiophen-2-ylsulfonylethyl]oxamide
CID 40778166
N'-[2-(furan-2-yl)-2-thiophen-2-ylsulfonylethyl]-N-[2-(1H-indol-3-yl)ethyl]oxamide
CID 22584662
N'-cyclopropyl-N-[2-(furan-2-yl)-2-thiophen-2-ylsulfonylethyl]oxamide
CID 22584668
N'-[(2R)-2-(furan-2-yl)-2-thiophen-2-ylsulfonylethyl]-N-[(2-methoxyphenyl)methyl]oxamide
CID 40775052
N'-cyclohexyl-N-[(2R)-2-(furan-2-yl)-2-thiophen-2-ylsulfonylethyl]oxamide
CID 7268303
N'-cyclohexyl-N-[2-(furan-2-yl)-2-thiophen-2-ylsulfonylethyl]oxamide
CID 22584643
N-[(2R)-2-(furan-2-yl)-2-thiophen-2-ylsulfonylethyl]butanamide
CID 7268311
4-chloro-N-[(2S)-2-(furan-2-yl)-2-thiophen-2-ylsulfonylethyl]benzamide
CID 7268351
dimethyl-[3-[[2-oxo-2-[[(2R)-2-phenyl-2-thiophen-2-ylsulfonylethyl]amino]acetyl]amino]propyl]azanium
CID 9180999
N'-[(2R)-2-(benzenesulfonyl)-2-(furan-2-yl)ethyl]-N-[2-(4-fluorophenyl)ethyl]oxamide
CID 40773624

Frequently Asked Questions

What is the IUPAC name of N'-[(2S)-2-(furan-2-yl)-2-thiophen-2-ylsulfonylethyl]-N-(3-phenylpropyl)oxamide?
The IUPAC name of N'-[(2S)-2-(furan-2-yl)-2-thiophen-2-ylsulfonylethyl]-N-(3-phenylpropyl)oxamide (CID 27558122) is N'-[(2S)-2-(furan-2-yl)-2-thiophen-2-ylsulfonylethyl]-N-(3-phenylpropyl)oxamide.
What is the SMILES notation for N'-[(2S)-2-(furan-2-yl)-2-thiophen-2-ylsulfonylethyl]-N-(3-phenylpropyl)oxamide?
The canonical SMILES for N'-[(2S)-2-(furan-2-yl)-2-thiophen-2-ylsulfonylethyl]-N-(3-phenylpropyl)oxamide is O=C(NCCCc1ccccc1)C(=O)NC[C@@H](c1ccco1)S(=O)(=O)c1cccs1.
What is the InChIKey of N'-[(2S)-2-(furan-2-yl)-2-thiophen-2-ylsulfonylethyl]-N-(3-phenylpropyl)oxamide?
The InChIKey is OHBPELYTYCLOIZ-SFHVURJKSA-N. The full InChI is InChI=1S/C21H22N2O5S2/c24-20(22-12-4-9-16-7-2-1-3-8-16)21(25)23-15-18(17-10-5-13-28-17)30(26,27)19-11-6-14-29-19/h1-3,5-8,10-11,13-14,18H,4,9,12,15H2,(H,22,24)(H,23,25)/t18-/m0/s1.
What are the key properties of N'-[(2S)-2-(furan-2-yl)-2-thiophen-2-ylsulfonylethyl]-N-(3-phenylpropyl)oxamide?
N'-[(2S)-2-(furan-2-yl)-2-thiophen-2-ylsulfonylethyl]-N-(3-phenylpropyl)oxamide has a molecular weight of 446.55 g/mol, XLogP of 2.72, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2S)-2-(furan-2-yl)-2-thiophen-2-ylsulfonylethyl]-N-(3-phenylpropyl)oxamide is sourced from PubChem (CID 27558122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).