N-[(2S)-2-(4-methylphenyl)-2-thiophen-2-ylsulfonylethyl]-N'-propan-2-yloxamide

C18H22N2O4S2 — CID 9181738

IUPACN-[(2S)-2-(4-methylphenyl)-2-thiophen-2-ylsulfonylethyl]-N'-propan-2-yloxamide
SMILESCc1ccc([C@@H](CNC(=O)C(=O)NC(C)C)S(=O)(=O)c2cccs2)cc1
InChIInChI=1S/C18H22N2O4S2/c1-12(2)20-18(22)17(21)19-11-15(14-8-6-13(3)7-9-14)26(23,24)16-5-4-10-25-16/h4-10,12,15H,11H2,1-3H3,(H,19,21)(H,20,22)/t15-/m1/s1
InChIKeyPKDGIBOTZOMSKF-OAHLLOKOSA-N
MW394.52 g/mol
LogP2.21
Rot. Bonds6

About N-[(2S)-2-(4-methylphenyl)-2-thiophen-2-ylsulfonylethyl]-N'-propan-2-yloxamide

N-[(2S)-2-(4-methylphenyl)-2-thiophen-2-ylsulfonylethyl]-N'-propan-2-yloxamide (PubChem CID 9181738) has the molecular formula C18H22N2O4S2 and a molecular weight of 394.52 g/mol. Its IUPAC name is N-[(2S)-2-(4-methylphenyl)-2-thiophen-2-ylsulfonylethyl]-N'-propan-2-yloxamide.

Molecular Properties

Compound NameN-[(2S)-2-(4-methylphenyl)-2-thiophen-2-ylsulfonylethyl]-N'-propan-2-yloxamide
PubChem CID9181738
Molecular FormulaC18H22N2O4S2
Molecular Weight394.52 g/mol
Exact Mass394.10
IUPAC NameN-[(2S)-2-(4-methylphenyl)-2-thiophen-2-ylsulfonylethyl]-N'-propan-2-yloxamide
SMILESCc1ccc([C@@H](CNC(=O)C(=O)NC(C)C)S(=O)(=O)c2cccs2)cc1
InChIInChI=1S/C18H22N2O4S2/c1-12(2)20-18(22)17(21)19-11-15(14-8-6-13(3)7-9-14)26(23,24)16-5-4-10-25-16/h4-10,12,15H,11H2,1-3H3,(H,19,21)(H,20,22)/t15-/m1/s1
InChIKeyPKDGIBOTZOMSKF-OAHLLOKOSA-N
XLogP2.21
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 52.21
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-(4-methylphenyl)-2-thiophen-2-ylsulfonylethyl]-N-propyloxamide
CID 9181718
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
3-methyl-N-[(2R)-2-(4-methylphenyl)-2-thiophen-2-ylsulfonylethyl]benzamide
CID 9181313
3,4-dimethyl-N-[(2S)-2-(4-methylphenyl)-2-thiophen-2-ylsulfonylethyl]benzamide
CID 9181348
N'-[(2S)-2-[4-(dimethylamino)phenyl]-2-thiophen-2-ylsulfonylethyl]-N-methyloxamide
CID 9159087
3-methoxy-N-[(2S)-2-(4-methylphenyl)-2-thiophen-2-ylsulfonylethyl]benzamide
CID 9181381
N'-[(2S)-butan-2-yl]-N-[(2S)-2-pyridin-3-yl-2-thiophen-2-ylsulfonylethyl]oxamide
CID 9152784
N-(2-methylpropyl)-N'-[(2S)-2-pyridin-3-yl-2-thiophen-2-ylsulfonylethyl]oxamide
CID 9152743
N'-[(2S)-2-(4-fluorophenyl)-2-thiophen-2-ylsulfonylethyl]-N-prop-2-enyloxamide
CID 9182698
(E)-3-(4-methylphenyl)-N-[(2R)-2-phenyl-2-thiophen-2-ylsulfonylethyl]prop-2-enamide
CID 9180498
N'-cyclopropyl-N-[(2S)-2-(4-fluorophenyl)-2-thiophen-2-ylsulfonylethyl]oxamide
CID 9182679

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(4-methylphenyl)-2-thiophen-2-ylsulfonylethyl]-N'-propan-2-yloxamide?
The IUPAC name of N-[(2S)-2-(4-methylphenyl)-2-thiophen-2-ylsulfonylethyl]-N'-propan-2-yloxamide (CID 9181738) is N-[(2S)-2-(4-methylphenyl)-2-thiophen-2-ylsulfonylethyl]-N'-propan-2-yloxamide.
What is the SMILES notation for N-[(2S)-2-(4-methylphenyl)-2-thiophen-2-ylsulfonylethyl]-N'-propan-2-yloxamide?
The canonical SMILES for N-[(2S)-2-(4-methylphenyl)-2-thiophen-2-ylsulfonylethyl]-N'-propan-2-yloxamide is Cc1ccc([C@@H](CNC(=O)C(=O)NC(C)C)S(=O)(=O)c2cccs2)cc1.
What is the InChIKey of N-[(2S)-2-(4-methylphenyl)-2-thiophen-2-ylsulfonylethyl]-N'-propan-2-yloxamide?
The InChIKey is PKDGIBOTZOMSKF-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H22N2O4S2/c1-12(2)20-18(22)17(21)19-11-15(14-8-6-13(3)7-9-14)26(23,24)16-5-4-10-25-16/h4-10,12,15H,11H2,1-3H3,(H,19,21)(H,20,22)/t15-/m1/s1.
What are the key properties of N-[(2S)-2-(4-methylphenyl)-2-thiophen-2-ylsulfonylethyl]-N'-propan-2-yloxamide?
N-[(2S)-2-(4-methylphenyl)-2-thiophen-2-ylsulfonylethyl]-N'-propan-2-yloxamide has a molecular weight of 394.52 g/mol, XLogP of 2.21, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(4-methylphenyl)-2-thiophen-2-ylsulfonylethyl]-N'-propan-2-yloxamide is sourced from PubChem (CID 9181738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).