N'-[(2S)-2-[4-(dimethylamino)phenyl]-2-thiophen-2-ylsulfonylethyl]-N-methyloxamide

C17H21N3O4S2 — CID 9159087

IUPACN'-[(2S)-2-[4-(dimethylamino)phenyl]-2-thiophen-2-ylsulfonylethyl]-N-methyloxamide
SMILESCNC(=O)C(=O)NC[C@H](c1ccc(N(C)C)cc1)S(=O)(=O)c1cccs1
InChIInChI=1S/C17H21N3O4S2/c1-18-16(21)17(22)19-11-14(26(23,24)15-5-4-10-25-15)12-6-8-13(9-7-12)20(2)3/h4-10,14H,11H2,1-3H3,(H,18,21)(H,19,22)/t14-/m1/s1
InChIKeyOUIWEACQEKSNHK-CQSZACIVSA-N
MW395.51 g/mol
LogP1.19
Rot. Bonds6

About N'-[(2S)-2-[4-(dimethylamino)phenyl]-2-thiophen-2-ylsulfonylethyl]-N-methyloxamide

N'-[(2S)-2-[4-(dimethylamino)phenyl]-2-thiophen-2-ylsulfonylethyl]-N-methyloxamide (PubChem CID 9159087) has the molecular formula C17H21N3O4S2 and a molecular weight of 395.51 g/mol. Its IUPAC name is N'-[(2S)-2-[4-(dimethylamino)phenyl]-2-thiophen-2-ylsulfonylethyl]-N-methyloxamide.

Molecular Properties

Compound NameN'-[(2S)-2-[4-(dimethylamino)phenyl]-2-thiophen-2-ylsulfonylethyl]-N-methyloxamide
PubChem CID9159087
Molecular FormulaC17H21N3O4S2
Molecular Weight395.51 g/mol
Exact Mass395.10
IUPAC NameN'-[(2S)-2-[4-(dimethylamino)phenyl]-2-thiophen-2-ylsulfonylethyl]-N-methyloxamide
SMILESCNC(=O)C(=O)NC[C@H](c1ccc(N(C)C)cc1)S(=O)(=O)c1cccs1
InChIInChI=1S/C17H21N3O4S2/c1-18-16(21)17(22)19-11-14(26(23,24)15-5-4-10-25-15)12-6-8-13(9-7-12)20(2)3/h4-10,14H,11H2,1-3H3,(H,18,21)(H,19,22)/t14-/m1/s1
InChIKeyOUIWEACQEKSNHK-CQSZACIVSA-N
XLogP1.19
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.51
LogP ≤ 51.19
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-thiophen-2-ylsulfonylethyl]-3-methylbutanamide
CID 9158948
N'-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-methoxyphenyl)sulfonylethyl]-N-methyloxamide
CID 9160093
N'-[(2R)-2-(4-methylphenyl)-2-thiophen-2-ylsulfonylethyl]-N-propyloxamide
CID 9181718
N-[(2S)-2-(4-methylphenyl)-2-thiophen-2-ylsulfonylethyl]-N'-propan-2-yloxamide
CID 9181738
N-[(2S)-2-(4-methylphenyl)-2-thiophen-2-ylsulfonylethyl]acetamide
CID 9181107
N'-cyclopropyl-N-[(2R)-2-(4-methylphenyl)-2-thiophen-2-ylsulfonylethyl]oxamide
CID 9181764
N'-[(2S)-2-(4-fluorophenyl)-2-thiophen-2-ylsulfonylethyl]-N-prop-2-enyloxamide
CID 9182698
N'-cyclopropyl-N-[(2S)-2-(4-fluorophenyl)-2-thiophen-2-ylsulfonylethyl]oxamide
CID 9182679
dimethyl-[3-[[2-oxo-2-[[(2R)-2-phenyl-2-thiophen-2-ylsulfonylethyl]amino]acetyl]amino]propyl]azanium
CID 9180999
N-(2-phenyl-2-thiophen-2-ylsulfonylethyl)benzamide
CID 44649043
N-(2-methylpropyl)-N'-[(2S)-2-pyridin-3-yl-2-thiophen-2-ylsulfonylethyl]oxamide
CID 9152743
N-propyl-N'-(2-thiophen-2-yl-2-thiophen-2-ylsulfonylethyl)oxamide
CID 22584108

Frequently Asked Questions

What is the IUPAC name of N'-[(2S)-2-[4-(dimethylamino)phenyl]-2-thiophen-2-ylsulfonylethyl]-N-methyloxamide?
The IUPAC name of N'-[(2S)-2-[4-(dimethylamino)phenyl]-2-thiophen-2-ylsulfonylethyl]-N-methyloxamide (CID 9159087) is N'-[(2S)-2-[4-(dimethylamino)phenyl]-2-thiophen-2-ylsulfonylethyl]-N-methyloxamide.
What is the SMILES notation for N'-[(2S)-2-[4-(dimethylamino)phenyl]-2-thiophen-2-ylsulfonylethyl]-N-methyloxamide?
The canonical SMILES for N'-[(2S)-2-[4-(dimethylamino)phenyl]-2-thiophen-2-ylsulfonylethyl]-N-methyloxamide is CNC(=O)C(=O)NC[C@H](c1ccc(N(C)C)cc1)S(=O)(=O)c1cccs1.
What is the InChIKey of N'-[(2S)-2-[4-(dimethylamino)phenyl]-2-thiophen-2-ylsulfonylethyl]-N-methyloxamide?
The InChIKey is OUIWEACQEKSNHK-CQSZACIVSA-N. The full InChI is InChI=1S/C17H21N3O4S2/c1-18-16(21)17(22)19-11-14(26(23,24)15-5-4-10-25-15)12-6-8-13(9-7-12)20(2)3/h4-10,14H,11H2,1-3H3,(H,18,21)(H,19,22)/t14-/m1/s1.
What are the key properties of N'-[(2S)-2-[4-(dimethylamino)phenyl]-2-thiophen-2-ylsulfonylethyl]-N-methyloxamide?
N'-[(2S)-2-[4-(dimethylamino)phenyl]-2-thiophen-2-ylsulfonylethyl]-N-methyloxamide has a molecular weight of 395.51 g/mol, XLogP of 1.19, 6 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-thiophen-2-ylsulfonylethyl]-N-methyloxamide is sourced from PubChem (CID 9159087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).