N'-[(4-methylphenyl)methyl]-N-[(1-thiophen-2-ylsulfonylpyrrolidin-2-yl)methyl]oxamide

C19H23N3O4S2 — CID 16829960

IUPACN'-[(4-methylphenyl)methyl]-N-[(1-thiophen-2-ylsulfonylpyrrolidin-2-yl)methyl]oxamide
SMILESCc1ccc(CNC(=O)C(=O)NCC2CCCN2S(=O)(=O)c2cccs2)cc1
InChIInChI=1S/C19H23N3O4S2/c1-14-6-8-15(9-7-14)12-20-18(23)19(24)21-13-16-4-2-10-22(16)28(25,26)17-5-3-11-27-17/h3,5-9,11,16H,2,4,10,12-13H2,1H3,(H,20,23)(H,21,24)
InChIKeyNUGULBJIJAFCSD-UHFFFAOYSA-N
MW421.54 g/mol
LogP1.64
Rot. Bonds6

About N'-[(4-methylphenyl)methyl]-N-[(1-thiophen-2-ylsulfonylpyrrolidin-2-yl)methyl]oxamide

N'-[(4-methylphenyl)methyl]-N-[(1-thiophen-2-ylsulfonylpyrrolidin-2-yl)methyl]oxamide (PubChem CID 16829960) has the molecular formula C19H23N3O4S2 and a molecular weight of 421.54 g/mol. Its IUPAC name is N'-[(4-methylphenyl)methyl]-N-[(1-thiophen-2-ylsulfonylpyrrolidin-2-yl)methyl]oxamide.

Molecular Properties

Compound NameN'-[(4-methylphenyl)methyl]-N-[(1-thiophen-2-ylsulfonylpyrrolidin-2-yl)methyl]oxamide
PubChem CID16829960
Molecular FormulaC19H23N3O4S2
Molecular Weight421.54 g/mol
Exact Mass421.11
IUPAC NameN'-[(4-methylphenyl)methyl]-N-[(1-thiophen-2-ylsulfonylpyrrolidin-2-yl)methyl]oxamide
SMILESCc1ccc(CNC(=O)C(=O)NCC2CCCN2S(=O)(=O)c2cccs2)cc1
InChIInChI=1S/C19H23N3O4S2/c1-14-6-8-15(9-7-14)12-20-18(23)19(24)21-13-16-4-2-10-22(16)28(25,26)17-5-3-11-27-17/h3,5-9,11,16H,2,4,10,12-13H2,1H3,(H,20,23)(H,21,24)
InChIKeyNUGULBJIJAFCSD-UHFFFAOYSA-N
XLogP1.64
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 51.64
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'-[(4-methylphenyl)methyl]-N-[(1-thiophen-2-ylsulfonylpyrrolidin-2-yl)methyl]oxamide?
The IUPAC name of N'-[(4-methylphenyl)methyl]-N-[(1-thiophen-2-ylsulfonylpyrrolidin-2-yl)methyl]oxamide (CID 16829960) is N'-[(4-methylphenyl)methyl]-N-[(1-thiophen-2-ylsulfonylpyrrolidin-2-yl)methyl]oxamide.
What is the SMILES notation for N'-[(4-methylphenyl)methyl]-N-[(1-thiophen-2-ylsulfonylpyrrolidin-2-yl)methyl]oxamide?
The canonical SMILES for N'-[(4-methylphenyl)methyl]-N-[(1-thiophen-2-ylsulfonylpyrrolidin-2-yl)methyl]oxamide is Cc1ccc(CNC(=O)C(=O)NCC2CCCN2S(=O)(=O)c2cccs2)cc1.
What is the InChIKey of N'-[(4-methylphenyl)methyl]-N-[(1-thiophen-2-ylsulfonylpyrrolidin-2-yl)methyl]oxamide?
The InChIKey is NUGULBJIJAFCSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O4S2/c1-14-6-8-15(9-7-14)12-20-18(23)19(24)21-13-16-4-2-10-22(16)28(25,26)17-5-3-11-27-17/h3,5-9,11,16H,2,4,10,12-13H2,1H3,(H,20,23)(H,21,24).
What are the key properties of N'-[(4-methylphenyl)methyl]-N-[(1-thiophen-2-ylsulfonylpyrrolidin-2-yl)methyl]oxamide?
N'-[(4-methylphenyl)methyl]-N-[(1-thiophen-2-ylsulfonylpyrrolidin-2-yl)methyl]oxamide has a molecular weight of 421.54 g/mol, XLogP of 1.64, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(4-methylphenyl)methyl]-N-[(1-thiophen-2-ylsulfonylpyrrolidin-2-yl)methyl]oxamide is sourced from PubChem (CID 16829960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).