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

C22H21ClN2O4S2 — CID 22584028

IUPACN-[(2-chlorophenyl)methyl]-N'-[2-(4-methylphenyl)sulfonyl-2-thiophen-2-ylethyl]oxamide
SMILESCc1ccc(S(=O)(=O)C(CNC(=O)C(=O)NCc2ccccc2Cl)c2cccs2)cc1
InChIInChI=1S/C22H21ClN2O4S2/c1-15-8-10-17(11-9-15)31(28,29)20(19-7-4-12-30-19)14-25-22(27)21(26)24-13-16-5-2-3-6-18(16)23/h2-12,20H,13-14H2,1H3,(H,24,26)(H,25,27)
InChIKeyZGSIPAFRDMGVRA-UHFFFAOYSA-N
MW477.01 g/mol
LogP3.66
Rot. Bonds7

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

N-[(2-chlorophenyl)methyl]-N'-[2-(4-methylphenyl)sulfonyl-2-thiophen-2-ylethyl]oxamide (PubChem CID 22584028) has the molecular formula C22H21ClN2O4S2 and a molecular weight of 477.01 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-N'-[2-(4-methylphenyl)sulfonyl-2-thiophen-2-ylethyl]oxamide.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-N'-[2-(4-methylphenyl)sulfonyl-2-thiophen-2-ylethyl]oxamide
PubChem CID22584028
Molecular FormulaC22H21ClN2O4S2
Molecular Weight477.01 g/mol
Exact Mass476.06
IUPAC NameN-[(2-chlorophenyl)methyl]-N'-[2-(4-methylphenyl)sulfonyl-2-thiophen-2-ylethyl]oxamide
SMILESCc1ccc(S(=O)(=O)C(CNC(=O)C(=O)NCc2ccccc2Cl)c2cccs2)cc1
InChIInChI=1S/C22H21ClN2O4S2/c1-15-8-10-17(11-9-15)31(28,29)20(19-7-4-12-30-19)14-25-22(27)21(26)24-13-16-5-2-3-6-18(16)23/h2-12,20H,13-14H2,1H3,(H,24,26)(H,25,27)
InChIKeyZGSIPAFRDMGVRA-UHFFFAOYSA-N
XLogP3.66
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.01
LogP ≤ 53.66
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-(benzenesulfonyl)-2-thiophen-2-ylethyl]-N-[(2-chlorophenyl)methyl]oxamide
CID 40774888
N-[(4-methylphenyl)methyl]-N'-[(2R)-2-(4-methylphenyl)sulfonyl-2-thiophen-2-ylethyl]oxamide
CID 40774914
N'-[2-(4-methylphenyl)sulfonyl-2-thiophen-2-ylethyl]-N-(pyridin-2-ylmethyl)oxamide
CID 22584011
N-[(2-chlorophenyl)methyl]-N'-[2-(furan-2-yl)-2-(4-methylphenyl)sulfonylethyl]oxamide
CID 22584517
N'-[(2R)-2-(4-methylphenyl)sulfonyl-2-thiophen-2-ylethyl]-N-(pyridin-4-ylmethyl)oxamide
CID 27506090
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-(3-methylbutyl)-N'-[2-(4-methylphenyl)sulfonyl-2-thiophen-2-ylethyl]oxamide
CID 22583997
N-[(4-chlorophenyl)methyl]-N'-[(2R)-2-(4-chlorophenyl)sulfonyl-2-thiophen-2-ylethyl]oxamide
CID 40774967
N'-[(2R)-2-(benzenesulfonyl)-2-thiophen-2-ylethyl]-N-[(2-methoxyphenyl)methyl]oxamide
CID 40774886
2-(4-chlorophenyl)-N-[(2S)-2-(4-methylphenyl)sulfonyl-2-thiophen-2-ylethyl]acetamide
CID 40774735
N'-cyclopentyl-N-[(2R)-2-(4-methylphenyl)sulfonyl-2-thiophen-2-ylethyl]oxamide
CID 7268492

Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-N'-[2-(4-methylphenyl)sulfonyl-2-thiophen-2-ylethyl]oxamide?
The IUPAC name of N-[(2-chlorophenyl)methyl]-N'-[2-(4-methylphenyl)sulfonyl-2-thiophen-2-ylethyl]oxamide (CID 22584028) is N-[(2-chlorophenyl)methyl]-N'-[2-(4-methylphenyl)sulfonyl-2-thiophen-2-ylethyl]oxamide.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-N'-[2-(4-methylphenyl)sulfonyl-2-thiophen-2-ylethyl]oxamide?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-N'-[2-(4-methylphenyl)sulfonyl-2-thiophen-2-ylethyl]oxamide is Cc1ccc(S(=O)(=O)C(CNC(=O)C(=O)NCc2ccccc2Cl)c2cccs2)cc1.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-N'-[2-(4-methylphenyl)sulfonyl-2-thiophen-2-ylethyl]oxamide?
The InChIKey is ZGSIPAFRDMGVRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN2O4S2/c1-15-8-10-17(11-9-15)31(28,29)20(19-7-4-12-30-19)14-25-22(27)21(26)24-13-16-5-2-3-6-18(16)23/h2-12,20H,13-14H2,1H3,(H,24,26)(H,25,27).
What are the key properties of N-[(2-chlorophenyl)methyl]-N'-[2-(4-methylphenyl)sulfonyl-2-thiophen-2-ylethyl]oxamide?
N-[(2-chlorophenyl)methyl]-N'-[2-(4-methylphenyl)sulfonyl-2-thiophen-2-ylethyl]oxamide has a molecular weight of 477.01 g/mol, XLogP of 3.66, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-N'-[2-(4-methylphenyl)sulfonyl-2-thiophen-2-ylethyl]oxamide is sourced from PubChem (CID 22584028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).