N'-[(2R)-2-(4-methylphenyl)sulfonyl-2-thiophen-2-ylethyl]-N-(pyridin-4-ylmethyl)oxamide

C21H21N3O4S2 — CID 27506090

IUPACN'-[(2R)-2-(4-methylphenyl)sulfonyl-2-thiophen-2-ylethyl]-N-(pyridin-4-ylmethyl)oxamide
SMILESCc1ccc(S(=O)(=O)[C@H](CNC(=O)C(=O)NCc2ccncc2)c2cccs2)cc1
InChIInChI=1S/C21H21N3O4S2/c1-15-4-6-17(7-5-15)30(27,28)19(18-3-2-12-29-18)14-24-21(26)20(25)23-13-16-8-10-22-11-9-16/h2-12,19H,13-14H2,1H3,(H,23,25)(H,24,26)/t19-/m1/s1
InChIKeyNRHACBXYWMFTGL-LJQANCHMSA-N
MW443.55 g/mol
LogP2.40
Rot. Bonds7

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

N'-[(2R)-2-(4-methylphenyl)sulfonyl-2-thiophen-2-ylethyl]-N-(pyridin-4-ylmethyl)oxamide (PubChem CID 27506090) has the molecular formula C21H21N3O4S2 and a molecular weight of 443.55 g/mol. Its IUPAC name is N'-[(2R)-2-(4-methylphenyl)sulfonyl-2-thiophen-2-ylethyl]-N-(pyridin-4-ylmethyl)oxamide.

Molecular Properties

Compound NameN'-[(2R)-2-(4-methylphenyl)sulfonyl-2-thiophen-2-ylethyl]-N-(pyridin-4-ylmethyl)oxamide
PubChem CID27506090
Molecular FormulaC21H21N3O4S2
Molecular Weight443.55 g/mol
Exact Mass443.10
IUPAC NameN'-[(2R)-2-(4-methylphenyl)sulfonyl-2-thiophen-2-ylethyl]-N-(pyridin-4-ylmethyl)oxamide
SMILESCc1ccc(S(=O)(=O)[C@H](CNC(=O)C(=O)NCc2ccncc2)c2cccs2)cc1
InChIInChI=1S/C21H21N3O4S2/c1-15-4-6-17(7-5-15)30(27,28)19(18-3-2-12-29-18)14-24-21(26)20(25)23-13-16-8-10-22-11-9-16/h2-12,19H,13-14H2,1H3,(H,23,25)(H,24,26)/t19-/m1/s1
InChIKeyNRHACBXYWMFTGL-LJQANCHMSA-N
XLogP2.40
TPSA105.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 52.40
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-[(4-methylphenyl)methyl]-N'-[(2R)-2-(4-methylphenyl)sulfonyl-2-thiophen-2-ylethyl]oxamide
CID 40774914
N'-[(2R)-2-(4-fluorophenyl)sulfonyl-2-thiophen-2-ylethyl]-N-(pyridin-4-ylmethyl)oxamide
CID 41184419
N'-[2-(4-methylphenyl)sulfonyl-2-thiophen-2-ylethyl]-N-(pyridin-2-ylmethyl)oxamide
CID 22584011
N-[(4-chlorophenyl)methyl]-N'-[(2R)-2-(4-chlorophenyl)sulfonyl-2-thiophen-2-ylethyl]oxamide
CID 40774967
N-(furan-2-ylmethyl)-N'-[(2R)-2-(4-methylphenyl)sulfonyl-2-thiophen-2-ylethyl]oxamide
CID 27506079
N-(furan-2-ylmethyl)-N'-[(2S)-2-(4-methylphenyl)sulfonyl-2-thiophen-2-ylethyl]oxamide
CID 27506074
N-[(2-chlorophenyl)methyl]-N'-[2-(4-methylphenyl)sulfonyl-2-thiophen-2-ylethyl]oxamide
CID 22584028
N-(3-methylbutyl)-N'-[2-(4-methylphenyl)sulfonyl-2-thiophen-2-ylethyl]oxamide
CID 22583997
N'-cyclopentyl-N-[(2R)-2-(4-methylphenyl)sulfonyl-2-thiophen-2-ylethyl]oxamide
CID 7268492
N'-[(2S)-2-(4-fluorophenyl)sulfonyl-2-thiophen-2-ylethyl]-N-[(4-methoxyphenyl)methyl]oxamide
CID 40775014
N'-cyclohexyl-N-[2-(4-methylphenyl)sulfonyl-2-thiophen-2-ylethyl]oxamide
CID 22584000
N'-[(2S)-2-(4-methylphenyl)sulfonyl-2-thiophen-2-ylethyl]-N-[[(2R)-oxolan-2-yl]methyl]oxamide
CID 27505935

Frequently Asked Questions

What is the IUPAC name of N'-[(2R)-2-(4-methylphenyl)sulfonyl-2-thiophen-2-ylethyl]-N-(pyridin-4-ylmethyl)oxamide?
The IUPAC name of N'-[(2R)-2-(4-methylphenyl)sulfonyl-2-thiophen-2-ylethyl]-N-(pyridin-4-ylmethyl)oxamide (CID 27506090) is N'-[(2R)-2-(4-methylphenyl)sulfonyl-2-thiophen-2-ylethyl]-N-(pyridin-4-ylmethyl)oxamide.
What is the SMILES notation for N'-[(2R)-2-(4-methylphenyl)sulfonyl-2-thiophen-2-ylethyl]-N-(pyridin-4-ylmethyl)oxamide?
The canonical SMILES for N'-[(2R)-2-(4-methylphenyl)sulfonyl-2-thiophen-2-ylethyl]-N-(pyridin-4-ylmethyl)oxamide is Cc1ccc(S(=O)(=O)[C@H](CNC(=O)C(=O)NCc2ccncc2)c2cccs2)cc1.
What is the InChIKey of N'-[(2R)-2-(4-methylphenyl)sulfonyl-2-thiophen-2-ylethyl]-N-(pyridin-4-ylmethyl)oxamide?
The InChIKey is NRHACBXYWMFTGL-LJQANCHMSA-N. The full InChI is InChI=1S/C21H21N3O4S2/c1-15-4-6-17(7-5-15)30(27,28)19(18-3-2-12-29-18)14-24-21(26)20(25)23-13-16-8-10-22-11-9-16/h2-12,19H,13-14H2,1H3,(H,23,25)(H,24,26)/t19-/m1/s1.
What are the key properties of N'-[(2R)-2-(4-methylphenyl)sulfonyl-2-thiophen-2-ylethyl]-N-(pyridin-4-ylmethyl)oxamide?
N'-[(2R)-2-(4-methylphenyl)sulfonyl-2-thiophen-2-ylethyl]-N-(pyridin-4-ylmethyl)oxamide has a molecular weight of 443.55 g/mol, XLogP of 2.40, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2R)-2-(4-methylphenyl)sulfonyl-2-thiophen-2-ylethyl]-N-(pyridin-4-ylmethyl)oxamide is sourced from PubChem (CID 27506090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).