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

C20H22FN3O4S — CID 18574777

IUPACN-[[1-(benzenesulfonyl)pyrrolidin-2-yl]methyl]-N'-[(4-fluorophenyl)methyl]oxamide
SMILESO=C(NCc1ccc(F)cc1)C(=O)NCC1CCCN1S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H22FN3O4S/c21-16-10-8-15(9-11-16)13-22-19(25)20(26)23-14-17-5-4-12-24(17)29(27,28)18-6-2-1-3-7-18/h1-3,6-11,17H,4-5,12-14H2,(H,22,25)(H,23,26)
InChIKeyNFXBXKJZJDUZHL-UHFFFAOYSA-N
MW419.48 g/mol
LogP1.41
Rot. Bonds6

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

N-[[1-(benzenesulfonyl)pyrrolidin-2-yl]methyl]-N'-[(4-fluorophenyl)methyl]oxamide (PubChem CID 18574777) has the molecular formula C20H22FN3O4S and a molecular weight of 419.48 g/mol. Its IUPAC name is N-[[1-(benzenesulfonyl)pyrrolidin-2-yl]methyl]-N'-[(4-fluorophenyl)methyl]oxamide.

Molecular Properties

Compound NameN-[[1-(benzenesulfonyl)pyrrolidin-2-yl]methyl]-N'-[(4-fluorophenyl)methyl]oxamide
PubChem CID18574777
Molecular FormulaC20H22FN3O4S
Molecular Weight419.48 g/mol
Exact Mass419.13
IUPAC NameN-[[1-(benzenesulfonyl)pyrrolidin-2-yl]methyl]-N'-[(4-fluorophenyl)methyl]oxamide
SMILESO=C(NCc1ccc(F)cc1)C(=O)NCC1CCCN1S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H22FN3O4S/c21-16-10-8-15(9-11-16)13-22-19(25)20(26)23-14-17-5-4-12-24(17)29(27,28)18-6-2-1-3-7-18/h1-3,6-11,17H,4-5,12-14H2,(H,22,25)(H,23,26)
InChIKeyNFXBXKJZJDUZHL-UHFFFAOYSA-N
XLogP1.41
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 51.41
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'-[(4-fluorophenyl)methyl]oxamide?
The IUPAC name of N-[[1-(benzenesulfonyl)pyrrolidin-2-yl]methyl]-N'-[(4-fluorophenyl)methyl]oxamide (CID 18574777) is N-[[1-(benzenesulfonyl)pyrrolidin-2-yl]methyl]-N'-[(4-fluorophenyl)methyl]oxamide.
What is the SMILES notation for N-[[1-(benzenesulfonyl)pyrrolidin-2-yl]methyl]-N'-[(4-fluorophenyl)methyl]oxamide?
The canonical SMILES for N-[[1-(benzenesulfonyl)pyrrolidin-2-yl]methyl]-N'-[(4-fluorophenyl)methyl]oxamide is O=C(NCc1ccc(F)cc1)C(=O)NCC1CCCN1S(=O)(=O)c1ccccc1.
What is the InChIKey of N-[[1-(benzenesulfonyl)pyrrolidin-2-yl]methyl]-N'-[(4-fluorophenyl)methyl]oxamide?
The InChIKey is NFXBXKJZJDUZHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN3O4S/c21-16-10-8-15(9-11-16)13-22-19(25)20(26)23-14-17-5-4-12-24(17)29(27,28)18-6-2-1-3-7-18/h1-3,6-11,17H,4-5,12-14H2,(H,22,25)(H,23,26).
What are the key properties of N-[[1-(benzenesulfonyl)pyrrolidin-2-yl]methyl]-N'-[(4-fluorophenyl)methyl]oxamide?
N-[[1-(benzenesulfonyl)pyrrolidin-2-yl]methyl]-N'-[(4-fluorophenyl)methyl]oxamide has a molecular weight of 419.48 g/mol, XLogP of 1.41, 6 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'-[(4-fluorophenyl)methyl]oxamide is sourced from PubChem (CID 18574777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).