N'-[(4-chlorophenyl)methyl]-N-[[(2S)-1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide

C21H24ClN3O5S — CID 41222672

IUPACN'-[(4-chlorophenyl)methyl]-N-[[(2S)-1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide
SMILESCOc1ccc(S(=O)(=O)N2CCC[C@H]2CNC(=O)C(=O)NCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H24ClN3O5S/c1-30-18-8-10-19(11-9-18)31(28,29)25-12-2-3-17(25)14-24-21(27)20(26)23-13-15-4-6-16(22)7-5-15/h4-11,17H,2-3,12-14H2,1H3,(H,23,26)(H,24,27)/t17-/m0/s1
InChIKeyYCDIGEFUMHYCTL-KRWDZBQOSA-N
MW465.96 g/mol
LogP1.93
Rot. Bonds7

About N'-[(4-chlorophenyl)methyl]-N-[[(2S)-1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide

N'-[(4-chlorophenyl)methyl]-N-[[(2S)-1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide (PubChem CID 41222672) has the molecular formula C21H24ClN3O5S and a molecular weight of 465.96 g/mol. Its IUPAC name is N'-[(4-chlorophenyl)methyl]-N-[[(2S)-1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide.

Molecular Properties

Compound NameN'-[(4-chlorophenyl)methyl]-N-[[(2S)-1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide
PubChem CID41222672
Molecular FormulaC21H24ClN3O5S
Molecular Weight465.96 g/mol
Exact Mass465.11
IUPAC NameN'-[(4-chlorophenyl)methyl]-N-[[(2S)-1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide
SMILESCOc1ccc(S(=O)(=O)N2CCC[C@H]2CNC(=O)C(=O)NCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H24ClN3O5S/c1-30-18-8-10-19(11-9-18)31(28,29)25-12-2-3-17(25)14-24-21(27)20(26)23-13-15-4-6-16(22)7-5-15/h4-11,17H,2-3,12-14H2,1H3,(H,23,26)(H,24,27)/t17-/m0/s1
InChIKeyYCDIGEFUMHYCTL-KRWDZBQOSA-N
XLogP1.93
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.96
LogP ≤ 51.93
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

(2S)-1-(4-chlorophenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
CID 1468641
(2S)-N-[(4-chlorophenyl)methyl]-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxamide
CID 2311229
N'-cyclopropyl-N-[[(2R)-1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide
CID 7286315
N'-(3,5-dimethylphenyl)-N-[[1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide
CID 16829914
N-[2-(diethylamino)ethyl]-N'-[[1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide
CID 16812794
3-chloro-N-[[1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]methyl]benzamide
CID 16829934
N'-[(4-chlorophenyl)methyl]-N-[2-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]ethyl]oxamide
CID 18574366
N-[2-[(2R)-1-(4-fluoro-3-methylphenyl)sulfonylpiperidin-2-yl]ethyl]-N'-[(4-methoxyphenyl)methyl]oxamide
CID 41196462
2-[(2R)-1-(4-chlorophenyl)sulfonylpiperidin-2-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 26562300
N-[2-(4-chlorophenyl)ethyl]-N'-[[3-(4-methoxyphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide
CID 18562438
N'-benzyl-N-[2-[(2R)-1-(4-chlorophenyl)sulfonylpiperidin-2-yl]ethyl]oxamide
CID 41195957
N-[(4-fluorophenyl)methyl]-2-[1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]acetamide
CID 16826832

Frequently Asked Questions

What is the IUPAC name of N'-[(4-chlorophenyl)methyl]-N-[[(2S)-1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide?
The IUPAC name of N'-[(4-chlorophenyl)methyl]-N-[[(2S)-1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide (CID 41222672) is N'-[(4-chlorophenyl)methyl]-N-[[(2S)-1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide.
What is the SMILES notation for N'-[(4-chlorophenyl)methyl]-N-[[(2S)-1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide?
The canonical SMILES for N'-[(4-chlorophenyl)methyl]-N-[[(2S)-1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide is COc1ccc(S(=O)(=O)N2CCC[C@H]2CNC(=O)C(=O)NCc2ccc(Cl)cc2)cc1.
What is the InChIKey of N'-[(4-chlorophenyl)methyl]-N-[[(2S)-1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide?
The InChIKey is YCDIGEFUMHYCTL-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H24ClN3O5S/c1-30-18-8-10-19(11-9-18)31(28,29)25-12-2-3-17(25)14-24-21(27)20(26)23-13-15-4-6-16(22)7-5-15/h4-11,17H,2-3,12-14H2,1H3,(H,23,26)(H,24,27)/t17-/m0/s1.
What are the key properties of N'-[(4-chlorophenyl)methyl]-N-[[(2S)-1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide?
N'-[(4-chlorophenyl)methyl]-N-[[(2S)-1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide has a molecular weight of 465.96 g/mol, XLogP of 1.93, 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-[[(2S)-1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide is sourced from PubChem (CID 41222672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).