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

C21H25N3O5S — CID 16829833

IUPACN-[[1-(benzenesulfonyl)pyrrolidin-2-yl]methyl]-N'-[(4-methoxyphenyl)methyl]oxamide
SMILESCOc1ccc(CNC(=O)C(=O)NCC2CCCN2S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C21H25N3O5S/c1-29-18-11-9-16(10-12-18)14-22-20(25)21(26)23-15-17-6-5-13-24(17)30(27,28)19-7-3-2-4-8-19/h2-4,7-12,17H,5-6,13-15H2,1H3,(H,22,25)(H,23,26)
InChIKeyIFVBOJCHTVENCB-UHFFFAOYSA-N
MW431.51 g/mol
LogP1.28
Rot. Bonds7

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

N-[[1-(benzenesulfonyl)pyrrolidin-2-yl]methyl]-N'-[(4-methoxyphenyl)methyl]oxamide (PubChem CID 16829833) has the molecular formula C21H25N3O5S and a molecular weight of 431.51 g/mol. Its IUPAC name is N-[[1-(benzenesulfonyl)pyrrolidin-2-yl]methyl]-N'-[(4-methoxyphenyl)methyl]oxamide.

Molecular Properties

Compound NameN-[[1-(benzenesulfonyl)pyrrolidin-2-yl]methyl]-N'-[(4-methoxyphenyl)methyl]oxamide
PubChem CID16829833
Molecular FormulaC21H25N3O5S
Molecular Weight431.51 g/mol
Exact Mass431.15
IUPAC NameN-[[1-(benzenesulfonyl)pyrrolidin-2-yl]methyl]-N'-[(4-methoxyphenyl)methyl]oxamide
SMILESCOc1ccc(CNC(=O)C(=O)NCC2CCCN2S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C21H25N3O5S/c1-29-18-11-9-16(10-12-18)14-22-20(25)21(26)23-15-17-6-5-13-24(17)30(27,28)19-7-3-2-4-8-19/h2-4,7-12,17H,5-6,13-15H2,1H3,(H,22,25)(H,23,26)
InChIKeyIFVBOJCHTVENCB-UHFFFAOYSA-N
XLogP1.28
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.51
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-methoxyphenyl)methyl]oxamide?
The IUPAC name of N-[[1-(benzenesulfonyl)pyrrolidin-2-yl]methyl]-N'-[(4-methoxyphenyl)methyl]oxamide (CID 16829833) is N-[[1-(benzenesulfonyl)pyrrolidin-2-yl]methyl]-N'-[(4-methoxyphenyl)methyl]oxamide.
What is the SMILES notation for N-[[1-(benzenesulfonyl)pyrrolidin-2-yl]methyl]-N'-[(4-methoxyphenyl)methyl]oxamide?
The canonical SMILES for N-[[1-(benzenesulfonyl)pyrrolidin-2-yl]methyl]-N'-[(4-methoxyphenyl)methyl]oxamide is COc1ccc(CNC(=O)C(=O)NCC2CCCN2S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of N-[[1-(benzenesulfonyl)pyrrolidin-2-yl]methyl]-N'-[(4-methoxyphenyl)methyl]oxamide?
The InChIKey is IFVBOJCHTVENCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O5S/c1-29-18-11-9-16(10-12-18)14-22-20(25)21(26)23-15-17-6-5-13-24(17)30(27,28)19-7-3-2-4-8-19/h2-4,7-12,17H,5-6,13-15H2,1H3,(H,22,25)(H,23,26).
What are the key properties of N-[[1-(benzenesulfonyl)pyrrolidin-2-yl]methyl]-N'-[(4-methoxyphenyl)methyl]oxamide?
N-[[1-(benzenesulfonyl)pyrrolidin-2-yl]methyl]-N'-[(4-methoxyphenyl)methyl]oxamide has a molecular weight of 431.51 g/mol, XLogP of 1.28, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(benzenesulfonyl)pyrrolidin-2-yl]methyl]-N'-[(4-methoxyphenyl)methyl]oxamide is sourced from PubChem (CID 16829833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).