N-[(4-chlorophenyl)methyl]-N'-[(2R)-2-(furan-2-yl)-2-(4-methylphenyl)sulfonylethyl]oxamide

C22H21ClN2O5S — CID 40774894

IUPACN-[(4-chlorophenyl)methyl]-N'-[(2R)-2-(furan-2-yl)-2-(4-methylphenyl)sulfonylethyl]oxamide
SMILESCc1ccc(S(=O)(=O)[C@H](CNC(=O)C(=O)NCc2ccc(Cl)cc2)c2ccco2)cc1
InChIInChI=1S/C22H21ClN2O5S/c1-15-4-10-18(11-5-15)31(28,29)20(19-3-2-12-30-19)14-25-22(27)21(26)24-13-16-6-8-17(23)9-7-16/h2-12,20H,13-14H2,1H3,(H,24,26)(H,25,27)/t20-/m1/s1
InChIKeyQVBUPTMTRXVKTC-HXUWFJFHSA-N
MW460.94 g/mol
LogP3.19
Rot. Bonds7

About N-[(4-chlorophenyl)methyl]-N'-[(2R)-2-(furan-2-yl)-2-(4-methylphenyl)sulfonylethyl]oxamide

N-[(4-chlorophenyl)methyl]-N'-[(2R)-2-(furan-2-yl)-2-(4-methylphenyl)sulfonylethyl]oxamide (PubChem CID 40774894) has the molecular formula C22H21ClN2O5S and a molecular weight of 460.94 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-N'-[(2R)-2-(furan-2-yl)-2-(4-methylphenyl)sulfonylethyl]oxamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-N'-[(2R)-2-(furan-2-yl)-2-(4-methylphenyl)sulfonylethyl]oxamide
PubChem CID40774894
Molecular FormulaC22H21ClN2O5S
Molecular Weight460.94 g/mol
Exact Mass460.09
IUPAC NameN-[(4-chlorophenyl)methyl]-N'-[(2R)-2-(furan-2-yl)-2-(4-methylphenyl)sulfonylethyl]oxamide
SMILESCc1ccc(S(=O)(=O)[C@H](CNC(=O)C(=O)NCc2ccc(Cl)cc2)c2ccco2)cc1
InChIInChI=1S/C22H21ClN2O5S/c1-15-4-10-18(11-5-15)31(28,29)20(19-3-2-12-30-19)14-25-22(27)21(26)24-13-16-6-8-17(23)9-7-16/h2-12,20H,13-14H2,1H3,(H,24,26)(H,25,27)/t20-/m1/s1
InChIKeyQVBUPTMTRXVKTC-HXUWFJFHSA-N
XLogP3.19
TPSA105.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.94
LogP ≤ 53.19
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-[(4-chlorophenyl)methyl]-N'-[(2S)-2-(4-chlorophenyl)sulfonyl-2-(furan-2-yl)ethyl]oxamide
CID 27555075
N-[(4-chlorophenyl)methyl]-N'-[(2S)-2-(4-fluorophenyl)sulfonyl-2-(furan-2-yl)ethyl]oxamide
CID 27555078
N-[(2-chlorophenyl)methyl]-N'-[2-(furan-2-yl)-2-(4-methylphenyl)sulfonylethyl]oxamide
CID 22584517
N-[(4-fluorophenyl)methyl]-N'-[(2R)-2-(4-fluorophenyl)sulfonyl-2-(furan-2-yl)ethyl]oxamide
CID 27555084
N'-[(2S)-2-(4-chlorophenyl)sulfonyl-2-(furan-2-yl)ethyl]-N-[(3-methoxyphenyl)methyl]oxamide
CID 27444856
N'-[2-(4-chlorophenyl)sulfonyl-2-(furan-2-yl)ethyl]-N-prop-2-enyloxamide
CID 18574088
N'-[(2S)-2-(4-chlorophenyl)sulfonyl-2-(furan-2-yl)ethyl]-N-[(2-methoxyphenyl)methyl]oxamide
CID 27451022
2-(4-chlorophenoxy)-N-[(2R)-2-(furan-2-yl)-2-(4-methylphenyl)sulfonylethyl]acetamide
CID 40774896
N-[(2S)-2-(4-chlorophenyl)sulfonyl-2-(furan-2-yl)ethyl]-2,2-dimethylpropanamide
CID 7268165
4-chloro-N-[2-(4-chlorophenyl)sulfonyl-2-(furan-2-yl)ethyl]benzamide
CID 22584561
N-[(2S)-2-(furan-2-yl)-2-(4-methylphenyl)sulfonylethyl]-2-methylpropanamide
CID 7268134
N'-[(2R)-2-(4-fluorophenyl)sulfonyl-2-(furan-2-yl)ethyl]-N-(pyridin-4-ylmethyl)oxamide
CID 27555108

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-N'-[(2R)-2-(furan-2-yl)-2-(4-methylphenyl)sulfonylethyl]oxamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-N'-[(2R)-2-(furan-2-yl)-2-(4-methylphenyl)sulfonylethyl]oxamide (CID 40774894) is N-[(4-chlorophenyl)methyl]-N'-[(2R)-2-(furan-2-yl)-2-(4-methylphenyl)sulfonylethyl]oxamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-N'-[(2R)-2-(furan-2-yl)-2-(4-methylphenyl)sulfonylethyl]oxamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-N'-[(2R)-2-(furan-2-yl)-2-(4-methylphenyl)sulfonylethyl]oxamide is Cc1ccc(S(=O)(=O)[C@H](CNC(=O)C(=O)NCc2ccc(Cl)cc2)c2ccco2)cc1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-N'-[(2R)-2-(furan-2-yl)-2-(4-methylphenyl)sulfonylethyl]oxamide?
The InChIKey is QVBUPTMTRXVKTC-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H21ClN2O5S/c1-15-4-10-18(11-5-15)31(28,29)20(19-3-2-12-30-19)14-25-22(27)21(26)24-13-16-6-8-17(23)9-7-16/h2-12,20H,13-14H2,1H3,(H,24,26)(H,25,27)/t20-/m1/s1.
What are the key properties of N-[(4-chlorophenyl)methyl]-N'-[(2R)-2-(furan-2-yl)-2-(4-methylphenyl)sulfonylethyl]oxamide?
N-[(4-chlorophenyl)methyl]-N'-[(2R)-2-(furan-2-yl)-2-(4-methylphenyl)sulfonylethyl]oxamide has a molecular weight of 460.94 g/mol, XLogP of 3.19, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-N'-[(2R)-2-(furan-2-yl)-2-(4-methylphenyl)sulfonylethyl]oxamide is sourced from PubChem (CID 40774894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).