N'-[[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]-N-(2-morpholin-4-ylethyl)oxamide

C20H30N4O5S — CID 16810217

IUPACN'-[[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]-N-(2-morpholin-4-ylethyl)oxamide
SMILESCc1ccc(S(=O)(=O)N2CCCC2CNC(=O)C(=O)NCCN2CCOCC2)cc1
InChIInChI=1S/C20H30N4O5S/c1-16-4-6-18(7-5-16)30(27,28)24-9-2-3-17(24)15-22-20(26)19(25)21-8-10-23-11-13-29-14-12-23/h4-7,17H,2-3,8-15H2,1H3,(H,21,25)(H,22,26)
InChIKeyRHQZSCPPQDEQGO-UHFFFAOYSA-N
MW438.55 g/mol
LogP-0.29
Rot. Bonds7

About N'-[[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]-N-(2-morpholin-4-ylethyl)oxamide

N'-[[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]-N-(2-morpholin-4-ylethyl)oxamide (PubChem CID 16810217) has the molecular formula C20H30N4O5S and a molecular weight of 438.55 g/mol. Its IUPAC name is N'-[[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]-N-(2-morpholin-4-ylethyl)oxamide.

Molecular Properties

Compound NameN'-[[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]-N-(2-morpholin-4-ylethyl)oxamide
PubChem CID16810217
Molecular FormulaC20H30N4O5S
Molecular Weight438.55 g/mol
Exact Mass438.19
IUPAC NameN'-[[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]-N-(2-morpholin-4-ylethyl)oxamide
SMILESCc1ccc(S(=O)(=O)N2CCCC2CNC(=O)C(=O)NCCN2CCOCC2)cc1
InChIInChI=1S/C20H30N4O5S/c1-16-4-6-18(7-5-16)30(27,28)24-9-2-3-17(24)15-22-20(26)19(25)21-8-10-23-11-13-29-14-12-23/h4-7,17H,2-3,8-15H2,1H3,(H,21,25)(H,22,26)
InChIKeyRHQZSCPPQDEQGO-UHFFFAOYSA-N
XLogP-0.29
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 5-0.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]-N-(2-morpholin-4-ylethyl)oxamide?
The IUPAC name of N'-[[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]-N-(2-morpholin-4-ylethyl)oxamide (CID 16810217) is N'-[[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]-N-(2-morpholin-4-ylethyl)oxamide.
What is the SMILES notation for N'-[[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]-N-(2-morpholin-4-ylethyl)oxamide?
The canonical SMILES for N'-[[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]-N-(2-morpholin-4-ylethyl)oxamide is Cc1ccc(S(=O)(=O)N2CCCC2CNC(=O)C(=O)NCCN2CCOCC2)cc1.
What is the InChIKey of N'-[[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]-N-(2-morpholin-4-ylethyl)oxamide?
The InChIKey is RHQZSCPPQDEQGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O5S/c1-16-4-6-18(7-5-16)30(27,28)24-9-2-3-17(24)15-22-20(26)19(25)21-8-10-23-11-13-29-14-12-23/h4-7,17H,2-3,8-15H2,1H3,(H,21,25)(H,22,26).
What are the key properties of N'-[[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]-N-(2-morpholin-4-ylethyl)oxamide?
N'-[[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]-N-(2-morpholin-4-ylethyl)oxamide has a molecular weight of 438.55 g/mol, XLogP of -0.29, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]-N-(2-morpholin-4-ylethyl)oxamide is sourced from PubChem (CID 16810217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).