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

C20H25N3O5S — CID 9155308

IUPACN-(3-methoxypropyl)-N'-[(2S)-2-(4-methylphenyl)sulfonyl-2-pyridin-3-ylethyl]oxamide
SMILESCOCCCNC(=O)C(=O)NC[C@H](c1cccnc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H25N3O5S/c1-15-6-8-17(9-7-15)29(26,27)18(16-5-3-10-21-13-16)14-23-20(25)19(24)22-11-4-12-28-2/h3,5-10,13,18H,4,11-12,14H2,1-2H3,(H,22,24)(H,23,25)/t18-/m1/s1
InChIKeyXBQJFKNDNRIOTB-GOSISDBHSA-N
MW419.50 g/mol
LogP1.17
Rot. Bonds9

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

N-(3-methoxypropyl)-N'-[(2S)-2-(4-methylphenyl)sulfonyl-2-pyridin-3-ylethyl]oxamide (PubChem CID 9155308) has the molecular formula C20H25N3O5S and a molecular weight of 419.50 g/mol. Its IUPAC name is N-(3-methoxypropyl)-N'-[(2S)-2-(4-methylphenyl)sulfonyl-2-pyridin-3-ylethyl]oxamide.

Molecular Properties

Compound NameN-(3-methoxypropyl)-N'-[(2S)-2-(4-methylphenyl)sulfonyl-2-pyridin-3-ylethyl]oxamide
PubChem CID9155308
Molecular FormulaC20H25N3O5S
Molecular Weight419.50 g/mol
Exact Mass419.15
IUPAC NameN-(3-methoxypropyl)-N'-[(2S)-2-(4-methylphenyl)sulfonyl-2-pyridin-3-ylethyl]oxamide
SMILESCOCCCNC(=O)C(=O)NC[C@H](c1cccnc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H25N3O5S/c1-15-6-8-17(9-7-15)29(26,27)18(16-5-3-10-21-13-16)14-23-20(25)19(24)22-11-4-12-28-2/h3,5-10,13,18H,4,11-12,14H2,1-2H3,(H,22,24)(H,23,25)/t18-/m1/s1
InChIKeyXBQJFKNDNRIOTB-GOSISDBHSA-N
XLogP1.17
TPSA114.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(2-methoxyethyl)-N'-[(2R)-2-(4-methylphenyl)sulfonyl-2-pyridin-3-ylethyl]oxamide
CID 9155285
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-[(2R)-2-(4-methoxyphenyl)sulfonyl-2-pyridin-3-ylethyl]-4-methylbenzamide
CID 9156766
N'-[(2R)-butan-2-yl]-N-[(2S)-2-(4-methylphenyl)sulfonyl-2-pyridin-3-ylethyl]oxamide
CID 9155188
N'-[(2S)-2-(4-methoxyphenyl)sulfonyl-2-pyridin-3-ylethyl]-N-propyloxamide
CID 9156929
2-(4-methoxyphenyl)-N-[(2S)-2-(4-methylphenyl)sulfonyl-2-pyridin-3-ylethyl]acetamide
CID 40794316
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
3-chloro-N-[(2S)-2-(4-methylphenyl)sulfonyl-2-pyridin-3-ylethyl]propanamide
CID 9154652
2-[[2-[[(2S)-2-(benzenesulfonyl)-2-pyridin-3-ylethyl]amino]-2-oxoacetyl]amino]ethyl-dimethylazanium
CID 9154426
2-[[2-[[(2R)-2-(benzenesulfonyl)-2-pyridin-3-ylethyl]amino]-2-oxoacetyl]amino]ethyl-dimethylazanium
CID 9154417

Frequently Asked Questions

What is the IUPAC name of N-(3-methoxypropyl)-N'-[(2S)-2-(4-methylphenyl)sulfonyl-2-pyridin-3-ylethyl]oxamide?
The IUPAC name of N-(3-methoxypropyl)-N'-[(2S)-2-(4-methylphenyl)sulfonyl-2-pyridin-3-ylethyl]oxamide (CID 9155308) is N-(3-methoxypropyl)-N'-[(2S)-2-(4-methylphenyl)sulfonyl-2-pyridin-3-ylethyl]oxamide.
What is the SMILES notation for N-(3-methoxypropyl)-N'-[(2S)-2-(4-methylphenyl)sulfonyl-2-pyridin-3-ylethyl]oxamide?
The canonical SMILES for N-(3-methoxypropyl)-N'-[(2S)-2-(4-methylphenyl)sulfonyl-2-pyridin-3-ylethyl]oxamide is COCCCNC(=O)C(=O)NC[C@H](c1cccnc1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N-(3-methoxypropyl)-N'-[(2S)-2-(4-methylphenyl)sulfonyl-2-pyridin-3-ylethyl]oxamide?
The InChIKey is XBQJFKNDNRIOTB-GOSISDBHSA-N. The full InChI is InChI=1S/C20H25N3O5S/c1-15-6-8-17(9-7-15)29(26,27)18(16-5-3-10-21-13-16)14-23-20(25)19(24)22-11-4-12-28-2/h3,5-10,13,18H,4,11-12,14H2,1-2H3,(H,22,24)(H,23,25)/t18-/m1/s1.
What are the key properties of N-(3-methoxypropyl)-N'-[(2S)-2-(4-methylphenyl)sulfonyl-2-pyridin-3-ylethyl]oxamide?
N-(3-methoxypropyl)-N'-[(2S)-2-(4-methylphenyl)sulfonyl-2-pyridin-3-ylethyl]oxamide has a molecular weight of 419.50 g/mol, XLogP of 1.17, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxypropyl)-N'-[(2S)-2-(4-methylphenyl)sulfonyl-2-pyridin-3-ylethyl]oxamide is sourced from PubChem (CID 9155308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).