N'-[(2S)-butan-2-yl]-N-[(2S)-2-pyridin-3-yl-2-thiophen-2-ylsulfonylethyl]oxamide

C17H21N3O4S2 — CID 9152784

IUPACN'-[(2S)-butan-2-yl]-N-[(2S)-2-pyridin-3-yl-2-thiophen-2-ylsulfonylethyl]oxamide
SMILESCC[C@H](C)NC(=O)C(=O)NC[C@H](c1cccnc1)S(=O)(=O)c1cccs1
InChIInChI=1S/C17H21N3O4S2/c1-3-12(2)20-17(22)16(21)19-11-14(13-6-4-8-18-10-13)26(23,24)15-7-5-9-25-15/h4-10,12,14H,3,11H2,1-2H3,(H,19,21)(H,20,22)/t12-,14+/m0/s1
InChIKeyPCMZEVOMFPOVID-GXTWGEPZSA-N
MW395.51 g/mol
LogP1.69
Rot. Bonds7

About N'-[(2S)-butan-2-yl]-N-[(2S)-2-pyridin-3-yl-2-thiophen-2-ylsulfonylethyl]oxamide

N'-[(2S)-butan-2-yl]-N-[(2S)-2-pyridin-3-yl-2-thiophen-2-ylsulfonylethyl]oxamide (PubChem CID 9152784) has the molecular formula C17H21N3O4S2 and a molecular weight of 395.51 g/mol. Its IUPAC name is N'-[(2S)-butan-2-yl]-N-[(2S)-2-pyridin-3-yl-2-thiophen-2-ylsulfonylethyl]oxamide.

Molecular Properties

Compound NameN'-[(2S)-butan-2-yl]-N-[(2S)-2-pyridin-3-yl-2-thiophen-2-ylsulfonylethyl]oxamide
PubChem CID9152784
Molecular FormulaC17H21N3O4S2
Molecular Weight395.51 g/mol
Exact Mass395.10
IUPAC NameN'-[(2S)-butan-2-yl]-N-[(2S)-2-pyridin-3-yl-2-thiophen-2-ylsulfonylethyl]oxamide
SMILESCC[C@H](C)NC(=O)C(=O)NC[C@H](c1cccnc1)S(=O)(=O)c1cccs1
InChIInChI=1S/C17H21N3O4S2/c1-3-12(2)20-17(22)16(21)19-11-14(13-6-4-8-18-10-13)26(23,24)15-7-5-9-25-15/h4-10,12,14H,3,11H2,1-2H3,(H,19,21)(H,20,22)/t12-,14+/m0/s1
InChIKeyPCMZEVOMFPOVID-GXTWGEPZSA-N
XLogP1.69
TPSA105.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.51
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N-(2-methylpropyl)-N'-[(2S)-2-pyridin-3-yl-2-thiophen-2-ylsulfonylethyl]oxamide
CID 9152743
2-methyl-N-[(2S)-2-pyridin-3-yl-2-thiophen-2-ylsulfonylethyl]propanamide
CID 9151804
N-[(2S)-2-pyridin-3-yl-2-thiophen-2-ylsulfonylethyl]acetamide
CID 9151748
N-[(2R)-2-(benzenesulfonyl)-2-pyridin-3-ylethyl]-N'-[(2S)-butan-2-yl]oxamide
CID 9154240
N'-[(2R)-butan-2-yl]-N-[(2S)-2-(4-methylphenyl)sulfonyl-2-pyridin-3-ylethyl]oxamide
CID 9155188
N-(2-pyridin-3-yl-2-thiophen-2-ylsulfonylethyl)benzamide
CID 21001981
N-[(2R)-2-pyridin-3-yl-2-thiophen-2-ylsulfonylethyl]pyridine-3-carboxamide
CID 9152316
2-chloro-N-[(2S)-2-pyridin-3-yl-2-thiophen-2-ylsulfonylethyl]acetamide
CID 9151928
N-[(2R)-2-pyridin-3-yl-2-thiophen-2-ylsulfonylethyl]thiophene-2-carboxamide
CID 9151991
N-[(2S)-2-pyridin-3-yl-2-thiophen-2-ylsulfonylethyl]thiophene-2-carboxamide
CID 9151978
N-[(2R)-2-pyridin-3-yl-2-thiophen-2-ylsulfonylethyl]ethanesulfonamide
CID 9151636
N'-cyclohexyl-N-[(2R)-2-pyridin-3-yl-2-thiophen-2-ylsulfonylethyl]oxamide
CID 9152883

Frequently Asked Questions

What is the IUPAC name of N'-[(2S)-butan-2-yl]-N-[(2S)-2-pyridin-3-yl-2-thiophen-2-ylsulfonylethyl]oxamide?
The IUPAC name of N'-[(2S)-butan-2-yl]-N-[(2S)-2-pyridin-3-yl-2-thiophen-2-ylsulfonylethyl]oxamide (CID 9152784) is N'-[(2S)-butan-2-yl]-N-[(2S)-2-pyridin-3-yl-2-thiophen-2-ylsulfonylethyl]oxamide.
What is the SMILES notation for N'-[(2S)-butan-2-yl]-N-[(2S)-2-pyridin-3-yl-2-thiophen-2-ylsulfonylethyl]oxamide?
The canonical SMILES for N'-[(2S)-butan-2-yl]-N-[(2S)-2-pyridin-3-yl-2-thiophen-2-ylsulfonylethyl]oxamide is CC[C@H](C)NC(=O)C(=O)NC[C@H](c1cccnc1)S(=O)(=O)c1cccs1.
What is the InChIKey of N'-[(2S)-butan-2-yl]-N-[(2S)-2-pyridin-3-yl-2-thiophen-2-ylsulfonylethyl]oxamide?
The InChIKey is PCMZEVOMFPOVID-GXTWGEPZSA-N. The full InChI is InChI=1S/C17H21N3O4S2/c1-3-12(2)20-17(22)16(21)19-11-14(13-6-4-8-18-10-13)26(23,24)15-7-5-9-25-15/h4-10,12,14H,3,11H2,1-2H3,(H,19,21)(H,20,22)/t12-,14+/m0/s1.
What are the key properties of N'-[(2S)-butan-2-yl]-N-[(2S)-2-pyridin-3-yl-2-thiophen-2-ylsulfonylethyl]oxamide?
N'-[(2S)-butan-2-yl]-N-[(2S)-2-pyridin-3-yl-2-thiophen-2-ylsulfonylethyl]oxamide has a molecular weight of 395.51 g/mol, XLogP of 1.69, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2S)-butan-2-yl]-N-[(2S)-2-pyridin-3-yl-2-thiophen-2-ylsulfonylethyl]oxamide is sourced from PubChem (CID 9152784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).