N'-[[1-(benzenesulfonyl)pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]oxamide

C21H24FN3O4S — CID 18574780

IUPACN'-[[1-(benzenesulfonyl)pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]oxamide
SMILESO=C(NCCc1ccc(F)cc1)C(=O)NCC1CCCN1S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H24FN3O4S/c22-17-10-8-16(9-11-17)12-13-23-20(26)21(27)24-15-18-5-4-14-25(18)30(28,29)19-6-2-1-3-7-19/h1-3,6-11,18H,4-5,12-15H2,(H,23,26)(H,24,27)
InChIKeyOEVIOSFBBSWQDT-UHFFFAOYSA-N
MW433.51 g/mol
LogP1.45
Rot. Bonds7

About N'-[[1-(benzenesulfonyl)pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]oxamide

N'-[[1-(benzenesulfonyl)pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]oxamide (PubChem CID 18574780) has the molecular formula C21H24FN3O4S and a molecular weight of 433.51 g/mol. Its IUPAC name is N'-[[1-(benzenesulfonyl)pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]oxamide.

Molecular Properties

Compound NameN'-[[1-(benzenesulfonyl)pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]oxamide
PubChem CID18574780
Molecular FormulaC21H24FN3O4S
Molecular Weight433.51 g/mol
Exact Mass433.15
IUPAC NameN'-[[1-(benzenesulfonyl)pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]oxamide
SMILESO=C(NCCc1ccc(F)cc1)C(=O)NCC1CCCN1S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H24FN3O4S/c22-17-10-8-16(9-11-17)12-13-23-20(26)21(27)24-15-18-5-4-14-25(18)30(28,29)19-6-2-1-3-7-19/h1-3,6-11,18H,4-5,12-15H2,(H,23,26)(H,24,27)
InChIKeyOEVIOSFBBSWQDT-UHFFFAOYSA-N
XLogP1.45
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(benzenesulfonyl)pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]oxamide?
The IUPAC name of N'-[[1-(benzenesulfonyl)pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]oxamide (CID 18574780) is N'-[[1-(benzenesulfonyl)pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]oxamide.
What is the SMILES notation for N'-[[1-(benzenesulfonyl)pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]oxamide?
The canonical SMILES for N'-[[1-(benzenesulfonyl)pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]oxamide is O=C(NCCc1ccc(F)cc1)C(=O)NCC1CCCN1S(=O)(=O)c1ccccc1.
What is the InChIKey of N'-[[1-(benzenesulfonyl)pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]oxamide?
The InChIKey is OEVIOSFBBSWQDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3O4S/c22-17-10-8-16(9-11-17)12-13-23-20(26)21(27)24-15-18-5-4-14-25(18)30(28,29)19-6-2-1-3-7-19/h1-3,6-11,18H,4-5,12-15H2,(H,23,26)(H,24,27).
What are the key properties of N'-[[1-(benzenesulfonyl)pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]oxamide?
N'-[[1-(benzenesulfonyl)pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]oxamide has a molecular weight of 433.51 g/mol, XLogP of 1.45, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[1-(benzenesulfonyl)pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]oxamide is sourced from PubChem (CID 18574780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).