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

C18H20ClN3O4S2 — CID 18574862

IUPACN'-[(4-chlorophenyl)methyl]-N-[(1-thiophen-2-ylsulfonylpyrrolidin-2-yl)methyl]oxamide
SMILESO=C(NCc1ccc(Cl)cc1)C(=O)NCC1CCCN1S(=O)(=O)c1cccs1
InChIInChI=1S/C18H20ClN3O4S2/c19-14-7-5-13(6-8-14)11-20-17(23)18(24)21-12-15-3-1-9-22(15)28(25,26)16-4-2-10-27-16/h2,4-8,10,15H,1,3,9,11-12H2,(H,20,23)(H,21,24)
InChIKeyMOUXEBFOXKOCGS-UHFFFAOYSA-N
MW441.96 g/mol
LogP1.99
Rot. Bonds6

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

N'-[(4-chlorophenyl)methyl]-N-[(1-thiophen-2-ylsulfonylpyrrolidin-2-yl)methyl]oxamide (PubChem CID 18574862) has the molecular formula C18H20ClN3O4S2 and a molecular weight of 441.96 g/mol. Its IUPAC name is N'-[(4-chlorophenyl)methyl]-N-[(1-thiophen-2-ylsulfonylpyrrolidin-2-yl)methyl]oxamide.

Molecular Properties

Compound NameN'-[(4-chlorophenyl)methyl]-N-[(1-thiophen-2-ylsulfonylpyrrolidin-2-yl)methyl]oxamide
PubChem CID18574862
Molecular FormulaC18H20ClN3O4S2
Molecular Weight441.96 g/mol
Exact Mass441.06
IUPAC NameN'-[(4-chlorophenyl)methyl]-N-[(1-thiophen-2-ylsulfonylpyrrolidin-2-yl)methyl]oxamide
SMILESO=C(NCc1ccc(Cl)cc1)C(=O)NCC1CCCN1S(=O)(=O)c1cccs1
InChIInChI=1S/C18H20ClN3O4S2/c19-14-7-5-13(6-8-14)11-20-17(23)18(24)21-12-15-3-1-9-22(15)28(25,26)16-4-2-10-27-16/h2,4-8,10,15H,1,3,9,11-12H2,(H,20,23)(H,21,24)
InChIKeyMOUXEBFOXKOCGS-UHFFFAOYSA-N
XLogP1.99
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.96
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2-chlorobenzyl)-1-(thiophen-2-ylsulfonyl)piperidine-4-carboxamide
CID 22427303
Proline scaffold, 24
CID 42618122
hydroxamate deriv. B33
CID 23645816
N-(tert-Butylcarbamoyl-methyl)-N-thiophen-2-ylmethyl-2-(toluene-4-sulfonylamino)-acetamide
CID 3206927
N-[(2-Chlorophenyl)methyl]-2-(N-methylthiophene-2-sulfonamido)acetamide
CID 6619347
N-[(4-chlorophenyl)methyl]-2-[methyl(thiophen-2-ylsulfonyl)amino]acetamide
CID 7012503
N-[(4-Methylphenyl)methyl]-4-(methylsulfanyl)-2-(thiophene-2-sulfonamido)butanamide
CID 9551096
N1-benzyl-N2-((3-(thiophen-2-ylsulfonyl)oxazolidin-2-yl)methyl)oxalamide
CID 12006054
N-[2-(benzenesulfonyl)-2-(thiophen-2-yl)ethyl]-N'-[(2-chlorophenyl)methyl]ethanediamide
CID 16032066
N-(4-fluorobenzyl)-N'-[2-(2-thienyl)-2-(2-thienylsulfonyl)ethyl]ethanediamide
CID 16032166
N'-[2-(4-chlorophenyl)ethyl]-N-[2-(thiophen-2-yl)-2-(thiophene-2-sulfonyl)ethyl]ethanediamide
CID 16032168
N-(1-benzylpiperidin-4-yl)-2-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]acetamide
CID 16341401

Frequently Asked Questions

What is the IUPAC name of N'-[(4-chlorophenyl)methyl]-N-[(1-thiophen-2-ylsulfonylpyrrolidin-2-yl)methyl]oxamide?
The IUPAC name of N'-[(4-chlorophenyl)methyl]-N-[(1-thiophen-2-ylsulfonylpyrrolidin-2-yl)methyl]oxamide (CID 18574862) is N'-[(4-chlorophenyl)methyl]-N-[(1-thiophen-2-ylsulfonylpyrrolidin-2-yl)methyl]oxamide.
What is the SMILES notation for N'-[(4-chlorophenyl)methyl]-N-[(1-thiophen-2-ylsulfonylpyrrolidin-2-yl)methyl]oxamide?
The canonical SMILES for N'-[(4-chlorophenyl)methyl]-N-[(1-thiophen-2-ylsulfonylpyrrolidin-2-yl)methyl]oxamide is O=C(NCc1ccc(Cl)cc1)C(=O)NCC1CCCN1S(=O)(=O)c1cccs1.
What is the InChIKey of N'-[(4-chlorophenyl)methyl]-N-[(1-thiophen-2-ylsulfonylpyrrolidin-2-yl)methyl]oxamide?
The InChIKey is MOUXEBFOXKOCGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O4S2/c19-14-7-5-13(6-8-14)11-20-17(23)18(24)21-12-15-3-1-9-22(15)28(25,26)16-4-2-10-27-16/h2,4-8,10,15H,1,3,9,11-12H2,(H,20,23)(H,21,24).
What are the key properties of N'-[(4-chlorophenyl)methyl]-N-[(1-thiophen-2-ylsulfonylpyrrolidin-2-yl)methyl]oxamide?
N'-[(4-chlorophenyl)methyl]-N-[(1-thiophen-2-ylsulfonylpyrrolidin-2-yl)methyl]oxamide has a molecular weight of 441.96 g/mol, XLogP of 1.99, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(4-chlorophenyl)methyl]-N-[(1-thiophen-2-ylsulfonylpyrrolidin-2-yl)methyl]oxamide is sourced from PubChem (CID 18574862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).