N'-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-methoxyphenyl)sulfonylethyl]-N-methyloxamide

C20H25N3O5S — CID 9160093

IUPACN'-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-methoxyphenyl)sulfonylethyl]-N-methyloxamide
SMILESCNC(=O)C(=O)NC[C@H](c1ccc(N(C)C)cc1)S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C20H25N3O5S/c1-21-19(24)20(25)22-13-18(14-5-7-15(8-6-14)23(2)3)29(26,27)17-11-9-16(28-4)10-12-17/h5-12,18H,13H2,1-4H3,(H,21,24)(H,22,25)/t18-/m1/s1
InChIKeyOKYXDBOSEKPRMH-GOSISDBHSA-N
MW419.50 g/mol
LogP1.14
Rot. Bonds7

About N'-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-methoxyphenyl)sulfonylethyl]-N-methyloxamide

N'-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-methoxyphenyl)sulfonylethyl]-N-methyloxamide (PubChem CID 9160093) has the molecular formula C20H25N3O5S and a molecular weight of 419.50 g/mol. Its IUPAC name is N'-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-methoxyphenyl)sulfonylethyl]-N-methyloxamide.

Molecular Properties

Compound NameN'-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-methoxyphenyl)sulfonylethyl]-N-methyloxamide
PubChem CID9160093
Molecular FormulaC20H25N3O5S
Molecular Weight419.50 g/mol
Exact Mass419.15
IUPAC NameN'-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-methoxyphenyl)sulfonylethyl]-N-methyloxamide
SMILESCNC(=O)C(=O)NC[C@H](c1ccc(N(C)C)cc1)S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C20H25N3O5S/c1-21-19(24)20(25)22-13-18(14-5-7-15(8-6-14)23(2)3)29(26,27)17-11-9-16(28-4)10-12-17/h5-12,18H,13H2,1-4H3,(H,21,24)(H,22,25)/t18-/m1/s1
InChIKeyOKYXDBOSEKPRMH-GOSISDBHSA-N
XLogP1.14
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-methoxyphenyl)sulfonylethyl]cyclopropanecarboxamide
CID 9160026
N'-[(2S)-2-[4-(dimethylamino)phenyl]-2-thiophen-2-ylsulfonylethyl]-N-methyloxamide
CID 9159087
N'-[(2S)-2-(benzenesulfonyl)-2-phenylethyl]-N-methyloxamide
CID 9185098
N'-[(2R)-2-(benzenesulfonyl)-2-[4-(dimethylamino)phenyl]ethyl]-N-prop-2-enyloxamide
CID 9159524
N-[(2R)-2-(benzenesulfonyl)-2-[4-(dimethylamino)phenyl]ethyl]acetamide
CID 9159203
N-[(2R)-2-(benzenesulfonyl)-2-[4-(dimethylamino)phenyl]ethyl]-N'-cyclopropyloxamide
CID 9159516
N'-[(2S)-2-(4-methoxyphenyl)sulfonyl-2-pyridin-3-ylethyl]-N-(2-methylpropyl)oxamide
CID 9156975
3-chloro-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-methylphenyl)sulfonylethyl]propanamide
CID 9159629
[(1R)-1-[4-(dimethylamino)phenyl]-2-[[2-(4-methoxyanilino)-2-oxoacetyl]amino]ethyl]-dimethylazanium
CID 7192136
N-[2-(4-methoxyphenyl)sulfonyl-2-phenylethyl]-3-methylbutanamide
CID 110315082
N'-[(2S)-2-(4-methoxyphenyl)sulfonyl-2-pyridin-3-ylethyl]-N-propyloxamide
CID 9156929
N-[(2R)-2-(benzenesulfonyl)-2-[4-(dimethylamino)phenyl]ethyl]-2-methylbenzamide
CID 9159352

Frequently Asked Questions

What is the IUPAC name of N'-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-methoxyphenyl)sulfonylethyl]-N-methyloxamide?
The IUPAC name of N'-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-methoxyphenyl)sulfonylethyl]-N-methyloxamide (CID 9160093) is N'-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-methoxyphenyl)sulfonylethyl]-N-methyloxamide.
What is the SMILES notation for N'-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-methoxyphenyl)sulfonylethyl]-N-methyloxamide?
The canonical SMILES for N'-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-methoxyphenyl)sulfonylethyl]-N-methyloxamide is CNC(=O)C(=O)NC[C@H](c1ccc(N(C)C)cc1)S(=O)(=O)c1ccc(OC)cc1.
What is the InChIKey of N'-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-methoxyphenyl)sulfonylethyl]-N-methyloxamide?
The InChIKey is OKYXDBOSEKPRMH-GOSISDBHSA-N. The full InChI is InChI=1S/C20H25N3O5S/c1-21-19(24)20(25)22-13-18(14-5-7-15(8-6-14)23(2)3)29(26,27)17-11-9-16(28-4)10-12-17/h5-12,18H,13H2,1-4H3,(H,21,24)(H,22,25)/t18-/m1/s1.
What are the key properties of N'-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-methoxyphenyl)sulfonylethyl]-N-methyloxamide?
N'-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-methoxyphenyl)sulfonylethyl]-N-methyloxamide has a molecular weight of 419.50 g/mol, XLogP of 1.14, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-methoxyphenyl)sulfonylethyl]-N-methyloxamide is sourced from PubChem (CID 9160093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).