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

C23H24N2O4S2 — CID 40774914

IUPACN-[(4-methylphenyl)methyl]-N'-[(2R)-2-(4-methylphenyl)sulfonyl-2-thiophen-2-ylethyl]oxamide
SMILESCc1ccc(CNC(=O)C(=O)NC[C@H](c2cccs2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C23H24N2O4S2/c1-16-5-9-18(10-6-16)14-24-22(26)23(27)25-15-21(20-4-3-13-30-20)31(28,29)19-11-7-17(2)8-12-19/h3-13,21H,14-15H2,1-2H3,(H,24,26)(H,25,27)/t21-/m1/s1
InChIKeyGEMXPPJWZPSCNJ-OAQYLSRUSA-N
MW456.59 g/mol
LogP3.31
Rot. Bonds7

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

N-[(4-methylphenyl)methyl]-N'-[(2R)-2-(4-methylphenyl)sulfonyl-2-thiophen-2-ylethyl]oxamide (PubChem CID 40774914) has the molecular formula C23H24N2O4S2 and a molecular weight of 456.59 g/mol. Its IUPAC name is N-[(4-methylphenyl)methyl]-N'-[(2R)-2-(4-methylphenyl)sulfonyl-2-thiophen-2-ylethyl]oxamide.

Molecular Properties

Compound NameN-[(4-methylphenyl)methyl]-N'-[(2R)-2-(4-methylphenyl)sulfonyl-2-thiophen-2-ylethyl]oxamide
PubChem CID40774914
Molecular FormulaC23H24N2O4S2
Molecular Weight456.59 g/mol
Exact Mass456.12
IUPAC NameN-[(4-methylphenyl)methyl]-N'-[(2R)-2-(4-methylphenyl)sulfonyl-2-thiophen-2-ylethyl]oxamide
SMILESCc1ccc(CNC(=O)C(=O)NC[C@H](c2cccs2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C23H24N2O4S2/c1-16-5-9-18(10-6-16)14-24-22(26)23(27)25-15-21(20-4-3-13-30-20)31(28,29)19-11-7-17(2)8-12-19/h3-13,21H,14-15H2,1-2H3,(H,24,26)(H,25,27)/t21-/m1/s1
InChIKeyGEMXPPJWZPSCNJ-OAQYLSRUSA-N
XLogP3.31
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.59
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N'-[(2R)-2-(4-methylphenyl)sulfonyl-2-thiophen-2-ylethyl]-N-(pyridin-4-ylmethyl)oxamide
CID 27506090
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-(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-(3-methylbutyl)-N'-[2-(4-methylphenyl)sulfonyl-2-thiophen-2-ylethyl]oxamide
CID 22583997
N'-[(2S)-2-(4-fluorophenyl)sulfonyl-2-thiophen-2-ylethyl]-N-[(4-methoxyphenyl)methyl]oxamide
CID 40775014
N'-[(2R)-2-(4-fluorophenyl)sulfonyl-2-thiophen-2-ylethyl]-N-(pyridin-4-ylmethyl)oxamide
CID 41184419
N'-cyclopentyl-N-[(2R)-2-(4-methylphenyl)sulfonyl-2-thiophen-2-ylethyl]oxamide
CID 7268492
2-(4-chlorophenyl)-N-[(2S)-2-(4-methylphenyl)sulfonyl-2-thiophen-2-ylethyl]acetamide
CID 40774735
N'-cyclohexyl-N-[2-(4-methylphenyl)sulfonyl-2-thiophen-2-ylethyl]oxamide
CID 22584000

Frequently Asked Questions

What is the IUPAC name of N-[(4-methylphenyl)methyl]-N'-[(2R)-2-(4-methylphenyl)sulfonyl-2-thiophen-2-ylethyl]oxamide?
The IUPAC name of N-[(4-methylphenyl)methyl]-N'-[(2R)-2-(4-methylphenyl)sulfonyl-2-thiophen-2-ylethyl]oxamide (CID 40774914) is N-[(4-methylphenyl)methyl]-N'-[(2R)-2-(4-methylphenyl)sulfonyl-2-thiophen-2-ylethyl]oxamide.
What is the SMILES notation for N-[(4-methylphenyl)methyl]-N'-[(2R)-2-(4-methylphenyl)sulfonyl-2-thiophen-2-ylethyl]oxamide?
The canonical SMILES for N-[(4-methylphenyl)methyl]-N'-[(2R)-2-(4-methylphenyl)sulfonyl-2-thiophen-2-ylethyl]oxamide is Cc1ccc(CNC(=O)C(=O)NC[C@H](c2cccs2)S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of N-[(4-methylphenyl)methyl]-N'-[(2R)-2-(4-methylphenyl)sulfonyl-2-thiophen-2-ylethyl]oxamide?
The InChIKey is GEMXPPJWZPSCNJ-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H24N2O4S2/c1-16-5-9-18(10-6-16)14-24-22(26)23(27)25-15-21(20-4-3-13-30-20)31(28,29)19-11-7-17(2)8-12-19/h3-13,21H,14-15H2,1-2H3,(H,24,26)(H,25,27)/t21-/m1/s1.
What are the key properties of N-[(4-methylphenyl)methyl]-N'-[(2R)-2-(4-methylphenyl)sulfonyl-2-thiophen-2-ylethyl]oxamide?
N-[(4-methylphenyl)methyl]-N'-[(2R)-2-(4-methylphenyl)sulfonyl-2-thiophen-2-ylethyl]oxamide has a molecular weight of 456.59 g/mol, XLogP of 3.31, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methylphenyl)methyl]-N'-[(2R)-2-(4-methylphenyl)sulfonyl-2-thiophen-2-ylethyl]oxamide is sourced from PubChem (CID 40774914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).