N-[3-(dimethylamino)propyl]-N'-[2-(4-fluorophenyl)sulfonyl-2-thiophen-2-ylethyl]oxamide

C19H24FN3O4S2 — CID 18574191

IUPACN-[3-(dimethylamino)propyl]-N'-[2-(4-fluorophenyl)sulfonyl-2-thiophen-2-ylethyl]oxamide
SMILESCN(C)CCCNC(=O)C(=O)NCC(c1cccs1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C19H24FN3O4S2/c1-23(2)11-4-10-21-18(24)19(25)22-13-17(16-5-3-12-28-16)29(26,27)15-8-6-14(20)7-9-15/h3,5-9,12,17H,4,10-11,13H2,1-2H3,(H,21,24)(H,22,25)
InChIKeyGBAQOLMVPSRFFM-UHFFFAOYSA-N
MW441.55 g/mol
LogP1.59
Rot. Bonds9

About N-[3-(dimethylamino)propyl]-N'-[2-(4-fluorophenyl)sulfonyl-2-thiophen-2-ylethyl]oxamide

N-[3-(dimethylamino)propyl]-N'-[2-(4-fluorophenyl)sulfonyl-2-thiophen-2-ylethyl]oxamide (PubChem CID 18574191) has the molecular formula C19H24FN3O4S2 and a molecular weight of 441.55 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-N'-[2-(4-fluorophenyl)sulfonyl-2-thiophen-2-ylethyl]oxamide.

Molecular Properties

Compound NameN-[3-(dimethylamino)propyl]-N'-[2-(4-fluorophenyl)sulfonyl-2-thiophen-2-ylethyl]oxamide
PubChem CID18574191
Molecular FormulaC19H24FN3O4S2
Molecular Weight441.55 g/mol
Exact Mass441.12
IUPAC NameN-[3-(dimethylamino)propyl]-N'-[2-(4-fluorophenyl)sulfonyl-2-thiophen-2-ylethyl]oxamide
SMILESCN(C)CCCNC(=O)C(=O)NCC(c1cccs1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C19H24FN3O4S2/c1-23(2)11-4-10-21-18(24)19(25)22-13-17(16-5-3-12-28-16)29(26,27)15-8-6-14(20)7-9-15/h3,5-9,12,17H,4,10-11,13H2,1-2H3,(H,21,24)(H,22,25)
InChIKeyGBAQOLMVPSRFFM-UHFFFAOYSA-N
XLogP1.59
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.55
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[4-[5-(aminomethyl)thiophen-2-yl]sulfonylphenyl]sulfonylethyl]acetamide;hydrochloride
CID 138618957
1-(2-fluorophenyl)sulfonyl-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide
CID 2999598
N-[2-(4-methylbenzenesulfonyl)-2-(thiophen-2-yl)ethyl]-N'-(2-phenylethyl)ethanediamide
CID 16032107
N-(4-fluorobenzyl)-N'-[2-(2-thienyl)-2-(2-thienylsulfonyl)ethyl]ethanediamide
CID 16032166
N'-[2-(4-fluorophenyl)ethyl]-N-[2-(thiophen-2-yl)-2-(thiophene-2-sulfonyl)ethyl]ethanediamide
CID 16032184
N1-(4-fluorophenethyl)-N2-(2-(phenylsulfonyl)-2-(thiophen-2-yl)ethyl)oxalamide
CID 16034790
Ethyl 2-((2-((4-fluorophenyl)sulfonyl)-2-(thiophen-2-yl)ethyl)amino)-2-oxoacetate
CID 18574196
1-[4-[2-[4-[5-(Aminomethyl)thiophen-2-yl]sulfonylphenyl]sulfonylethyl]-1,4-diazepan-1-yl]ethanone;dihydrochloride
CID 130344885
US10807974, Example 38
CID 130344886
US10807974, Example 31
CID 130358176
N-methyl-N'-[2-(4-methylbenzenesulfonyl)-2-(thiophen-2-yl)ethyl]ethanediamide
CID 22584024
N'-[2-(4-fluorobenzenesulfonyl)-2-(thiophen-2-yl)ethyl]-N-(2-hydroxyethyl)ethanediamide
CID 22584074

Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)propyl]-N'-[2-(4-fluorophenyl)sulfonyl-2-thiophen-2-ylethyl]oxamide?
The IUPAC name of N-[3-(dimethylamino)propyl]-N'-[2-(4-fluorophenyl)sulfonyl-2-thiophen-2-ylethyl]oxamide (CID 18574191) is N-[3-(dimethylamino)propyl]-N'-[2-(4-fluorophenyl)sulfonyl-2-thiophen-2-ylethyl]oxamide.
What is the SMILES notation for N-[3-(dimethylamino)propyl]-N'-[2-(4-fluorophenyl)sulfonyl-2-thiophen-2-ylethyl]oxamide?
The canonical SMILES for N-[3-(dimethylamino)propyl]-N'-[2-(4-fluorophenyl)sulfonyl-2-thiophen-2-ylethyl]oxamide is CN(C)CCCNC(=O)C(=O)NCC(c1cccs1)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of N-[3-(dimethylamino)propyl]-N'-[2-(4-fluorophenyl)sulfonyl-2-thiophen-2-ylethyl]oxamide?
The InChIKey is GBAQOLMVPSRFFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24FN3O4S2/c1-23(2)11-4-10-21-18(24)19(25)22-13-17(16-5-3-12-28-16)29(26,27)15-8-6-14(20)7-9-15/h3,5-9,12,17H,4,10-11,13H2,1-2H3,(H,21,24)(H,22,25).
What are the key properties of N-[3-(dimethylamino)propyl]-N'-[2-(4-fluorophenyl)sulfonyl-2-thiophen-2-ylethyl]oxamide?
N-[3-(dimethylamino)propyl]-N'-[2-(4-fluorophenyl)sulfonyl-2-thiophen-2-ylethyl]oxamide has a molecular weight of 441.55 g/mol, XLogP of 1.59, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylamino)propyl]-N'-[2-(4-fluorophenyl)sulfonyl-2-thiophen-2-ylethyl]oxamide is sourced from PubChem (CID 18574191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).