N'-[(2R)-butan-2-yl]-N-[(2S)-2-(4-methylphenyl)sulfonyl-2-pyridin-3-ylethyl]oxamide

C20H25N3O4S — CID 9155188

IUPACN'-[(2R)-butan-2-yl]-N-[(2S)-2-(4-methylphenyl)sulfonyl-2-pyridin-3-ylethyl]oxamide
SMILESCC[C@@H](C)NC(=O)C(=O)NC[C@H](c1cccnc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H25N3O4S/c1-4-15(3)23-20(25)19(24)22-13-18(16-6-5-11-21-12-16)28(26,27)17-9-7-14(2)8-10-17/h5-12,15,18H,4,13H2,1-3H3,(H,22,24)(H,23,25)/t15-,18-/m1/s1
InChIKeyKJQMRZQCBFPEEA-CRAIPNDOSA-N
MW403.50 g/mol
LogP1.94
Rot. Bonds7

About N'-[(2R)-butan-2-yl]-N-[(2S)-2-(4-methylphenyl)sulfonyl-2-pyridin-3-ylethyl]oxamide

N'-[(2R)-butan-2-yl]-N-[(2S)-2-(4-methylphenyl)sulfonyl-2-pyridin-3-ylethyl]oxamide (PubChem CID 9155188) has the molecular formula C20H25N3O4S and a molecular weight of 403.50 g/mol. Its IUPAC name is N'-[(2R)-butan-2-yl]-N-[(2S)-2-(4-methylphenyl)sulfonyl-2-pyridin-3-ylethyl]oxamide.

Molecular Properties

Compound NameN'-[(2R)-butan-2-yl]-N-[(2S)-2-(4-methylphenyl)sulfonyl-2-pyridin-3-ylethyl]oxamide
PubChem CID9155188
Molecular FormulaC20H25N3O4S
Molecular Weight403.50 g/mol
Exact Mass403.16
IUPAC NameN'-[(2R)-butan-2-yl]-N-[(2S)-2-(4-methylphenyl)sulfonyl-2-pyridin-3-ylethyl]oxamide
SMILESCC[C@@H](C)NC(=O)C(=O)NC[C@H](c1cccnc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H25N3O4S/c1-4-15(3)23-20(25)19(24)22-13-18(16-6-5-11-21-12-16)28(26,27)17-9-7-14(2)8-10-17/h5-12,15,18H,4,13H2,1-3H3,(H,22,24)(H,23,25)/t15-,18-/m1/s1
InChIKeyKJQMRZQCBFPEEA-CRAIPNDOSA-N
XLogP1.94
TPSA105.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 51.94
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-(benzenesulfonyl)-2-pyridin-3-ylethyl]-N'-[(2S)-butan-2-yl]oxamide
CID 9154240
N-ethyl-N'-[(2R)-2-(4-methylphenyl)sulfonyl-2-pyridin-3-ylethyl]oxamide
CID 9155037
N-methyl-N'-[(2S)-2-(4-methylphenyl)sulfonyl-2-pyridin-3-ylethyl]oxamide
CID 9155029
N'-[(2S)-butan-2-yl]-N-[(2S)-2-pyridin-3-yl-2-thiophen-2-ylsulfonylethyl]oxamide
CID 9152784
N-(2-methoxyethyl)-N'-[(2R)-2-(4-methylphenyl)sulfonyl-2-pyridin-3-ylethyl]oxamide
CID 9155285
N-[(2S)-2-(benzenesulfonyl)-2-phenylethyl]-N'-[(2S)-butan-2-yl]oxamide
CID 9185186
N-(3-methoxypropyl)-N'-[(2S)-2-(4-methylphenyl)sulfonyl-2-pyridin-3-ylethyl]oxamide
CID 9155308
3-chloro-N-[(2S)-2-(4-methylphenyl)sulfonyl-2-pyridin-3-ylethyl]propanamide
CID 9154652
N-[(2R)-2-(4-methylphenyl)sulfonyl-2-pyridin-3-ylethyl]pyridine-2-carboxamide
CID 9154878
N'-[(2S)-2-(4-methoxyphenyl)sulfonyl-2-pyridin-3-ylethyl]-N-(2-methylpropyl)oxamide
CID 9156975
N-[(2R)-2-(4-methoxyphenyl)sulfonyl-2-pyridin-3-ylethyl]-4-methylbenzamide
CID 9156766
N'-[(2R)-2-(4-propan-2-ylphenyl)sulfonyl-2-pyridin-3-ylethyl]-N-prop-2-enyloxamide
CID 9158051

Frequently Asked Questions

What is the IUPAC name of N'-[(2R)-butan-2-yl]-N-[(2S)-2-(4-methylphenyl)sulfonyl-2-pyridin-3-ylethyl]oxamide?
The IUPAC name of N'-[(2R)-butan-2-yl]-N-[(2S)-2-(4-methylphenyl)sulfonyl-2-pyridin-3-ylethyl]oxamide (CID 9155188) is N'-[(2R)-butan-2-yl]-N-[(2S)-2-(4-methylphenyl)sulfonyl-2-pyridin-3-ylethyl]oxamide.
What is the SMILES notation for N'-[(2R)-butan-2-yl]-N-[(2S)-2-(4-methylphenyl)sulfonyl-2-pyridin-3-ylethyl]oxamide?
The canonical SMILES for N'-[(2R)-butan-2-yl]-N-[(2S)-2-(4-methylphenyl)sulfonyl-2-pyridin-3-ylethyl]oxamide is CC[C@@H](C)NC(=O)C(=O)NC[C@H](c1cccnc1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N'-[(2R)-butan-2-yl]-N-[(2S)-2-(4-methylphenyl)sulfonyl-2-pyridin-3-ylethyl]oxamide?
The InChIKey is KJQMRZQCBFPEEA-CRAIPNDOSA-N. The full InChI is InChI=1S/C20H25N3O4S/c1-4-15(3)23-20(25)19(24)22-13-18(16-6-5-11-21-12-16)28(26,27)17-9-7-14(2)8-10-17/h5-12,15,18H,4,13H2,1-3H3,(H,22,24)(H,23,25)/t15-,18-/m1/s1.
What are the key properties of N'-[(2R)-butan-2-yl]-N-[(2S)-2-(4-methylphenyl)sulfonyl-2-pyridin-3-ylethyl]oxamide?
N'-[(2R)-butan-2-yl]-N-[(2S)-2-(4-methylphenyl)sulfonyl-2-pyridin-3-ylethyl]oxamide has a molecular weight of 403.50 g/mol, XLogP of 1.94, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2R)-butan-2-yl]-N-[(2S)-2-(4-methylphenyl)sulfonyl-2-pyridin-3-ylethyl]oxamide is sourced from PubChem (CID 9155188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).