N'-[(2S)-2-(4-fluorophenyl)sulfonyl-2-thiophen-2-ylethyl]-N-(pyridin-2-ylmethyl)oxamide

C20H18FN3O4S2 — CID 41184417

IUPACN'-[(2S)-2-(4-fluorophenyl)sulfonyl-2-thiophen-2-ylethyl]-N-(pyridin-2-ylmethyl)oxamide
SMILESO=C(NCc1ccccn1)C(=O)NC[C@@H](c1cccs1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C20H18FN3O4S2/c21-14-6-8-16(9-7-14)30(27,28)18(17-5-3-11-29-17)13-24-20(26)19(25)23-12-15-4-1-2-10-22-15/h1-11,18H,12-13H2,(H,23,25)(H,24,26)/t18-/m0/s1
InChIKeyRIJNURRISMDGDN-SFHVURJKSA-N
MW447.51 g/mol
LogP2.23
Rot. Bonds7

About N'-[(2S)-2-(4-fluorophenyl)sulfonyl-2-thiophen-2-ylethyl]-N-(pyridin-2-ylmethyl)oxamide

N'-[(2S)-2-(4-fluorophenyl)sulfonyl-2-thiophen-2-ylethyl]-N-(pyridin-2-ylmethyl)oxamide (PubChem CID 41184417) has the molecular formula C20H18FN3O4S2 and a molecular weight of 447.51 g/mol. Its IUPAC name is N'-[(2S)-2-(4-fluorophenyl)sulfonyl-2-thiophen-2-ylethyl]-N-(pyridin-2-ylmethyl)oxamide.

Molecular Properties

Compound NameN'-[(2S)-2-(4-fluorophenyl)sulfonyl-2-thiophen-2-ylethyl]-N-(pyridin-2-ylmethyl)oxamide
PubChem CID41184417
Molecular FormulaC20H18FN3O4S2
Molecular Weight447.51 g/mol
Exact Mass447.07
IUPAC NameN'-[(2S)-2-(4-fluorophenyl)sulfonyl-2-thiophen-2-ylethyl]-N-(pyridin-2-ylmethyl)oxamide
SMILESO=C(NCc1ccccn1)C(=O)NC[C@@H](c1cccs1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C20H18FN3O4S2/c21-14-6-8-16(9-7-14)30(27,28)18(17-5-3-11-29-17)13-24-20(26)19(25)23-12-15-4-1-2-10-22-15/h1-11,18H,12-13H2,(H,23,25)(H,24,26)/t18-/m0/s1
InChIKeyRIJNURRISMDGDN-SFHVURJKSA-N
XLogP2.23
TPSA105.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 52.23
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'-[2-(4-methylphenyl)sulfonyl-2-thiophen-2-ylethyl]-N-(pyridin-2-ylmethyl)oxamide
CID 22584011
N'-[(2R)-2-(4-fluorophenyl)sulfonyl-2-thiophen-2-ylethyl]-N-(pyridin-4-ylmethyl)oxamide
CID 41184419
N'-[(2R)-2-(4-fluorophenyl)sulfonyl-2-thiophen-2-ylethyl]-N-(2-phenylethyl)oxamide
CID 27558175
N'-cyclopentyl-N-[(2S)-2-(4-fluorophenyl)sulfonyl-2-thiophen-2-ylethyl]oxamide
CID 41193304
N'-[(2S)-2-(4-fluorophenyl)sulfonyl-2-thiophen-2-ylethyl]-N-[(4-methoxyphenyl)methyl]oxamide
CID 40775014
N-[(2S)-2-(4-fluorophenyl)sulfonyl-2-thiophen-2-ylethyl]benzamide
CID 7279927
4-fluoro-N-[2-(4-fluorophenyl)sulfonyl-2-thiophen-2-ylethyl]benzamide
CID 22584082
ethyl 2-[[(2R)-2-(4-fluorophenyl)sulfonyl-2-thiophen-2-ylethyl]amino]-2-oxoacetate
CID 7279848
N'-[(2R)-2-(4-methylphenyl)sulfonyl-2-thiophen-2-ylethyl]-N-(pyridin-4-ylmethyl)oxamide
CID 27506090
N'-[(2S)-2-(4-fluorophenyl)sulfonyl-2-thiophen-2-ylethyl]-N-[2-(2-methoxyphenyl)ethyl]oxamide
CID 40775012
2,6-difluoro-N-[(2R)-2-(4-fluorophenyl)sulfonyl-2-thiophen-2-ylethyl]benzamide
CID 27545836
N-[(4-chlorophenyl)methyl]-N'-[(2R)-2-(4-chlorophenyl)sulfonyl-2-thiophen-2-ylethyl]oxamide
CID 40774967

Frequently Asked Questions

What is the IUPAC name of N'-[(2S)-2-(4-fluorophenyl)sulfonyl-2-thiophen-2-ylethyl]-N-(pyridin-2-ylmethyl)oxamide?
The IUPAC name of N'-[(2S)-2-(4-fluorophenyl)sulfonyl-2-thiophen-2-ylethyl]-N-(pyridin-2-ylmethyl)oxamide (CID 41184417) is N'-[(2S)-2-(4-fluorophenyl)sulfonyl-2-thiophen-2-ylethyl]-N-(pyridin-2-ylmethyl)oxamide.
What is the SMILES notation for N'-[(2S)-2-(4-fluorophenyl)sulfonyl-2-thiophen-2-ylethyl]-N-(pyridin-2-ylmethyl)oxamide?
The canonical SMILES for N'-[(2S)-2-(4-fluorophenyl)sulfonyl-2-thiophen-2-ylethyl]-N-(pyridin-2-ylmethyl)oxamide is O=C(NCc1ccccn1)C(=O)NC[C@@H](c1cccs1)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of N'-[(2S)-2-(4-fluorophenyl)sulfonyl-2-thiophen-2-ylethyl]-N-(pyridin-2-ylmethyl)oxamide?
The InChIKey is RIJNURRISMDGDN-SFHVURJKSA-N. The full InChI is InChI=1S/C20H18FN3O4S2/c21-14-6-8-16(9-7-14)30(27,28)18(17-5-3-11-29-17)13-24-20(26)19(25)23-12-15-4-1-2-10-22-15/h1-11,18H,12-13H2,(H,23,25)(H,24,26)/t18-/m0/s1.
What are the key properties of N'-[(2S)-2-(4-fluorophenyl)sulfonyl-2-thiophen-2-ylethyl]-N-(pyridin-2-ylmethyl)oxamide?
N'-[(2S)-2-(4-fluorophenyl)sulfonyl-2-thiophen-2-ylethyl]-N-(pyridin-2-ylmethyl)oxamide has a molecular weight of 447.51 g/mol, XLogP of 2.23, 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-fluorophenyl)sulfonyl-2-thiophen-2-ylethyl]-N-(pyridin-2-ylmethyl)oxamide is sourced from PubChem (CID 41184417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).