N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]-1-phenylmethanesulfonamide

C18H20N4O3S2 — CID 90542685

IUPACN-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]-1-phenylmethanesulfonamide
SMILESO=c1n(CCNS(=O)(=O)Cc2ccccc2)nc(-c2cccs2)n1C1CC1
InChIInChI=1S/C18H20N4O3S2/c23-18-21(11-10-19-27(24,25)13-14-5-2-1-3-6-14)20-17(16-7-4-12-26-16)22(18)15-8-9-15/h1-7,12,15,19H,8-11,13H2
InChIKeyQYCADUUCKQYWLQ-UHFFFAOYSA-N
MW404.52 g/mol
LogP2.23
Rot. Bonds8

About N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]-1-phenylmethanesulfonamide

N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]-1-phenylmethanesulfonamide (PubChem CID 90542685) has the molecular formula C18H20N4O3S2 and a molecular weight of 404.52 g/mol. Its IUPAC name is N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]-1-phenylmethanesulfonamide.

Molecular Properties

Compound NameN-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]-1-phenylmethanesulfonamide
PubChem CID90542685
Molecular FormulaC18H20N4O3S2
Molecular Weight404.52 g/mol
Exact Mass404.10
IUPAC NameN-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]-1-phenylmethanesulfonamide
SMILESO=c1n(CCNS(=O)(=O)Cc2ccccc2)nc(-c2cccs2)n1C1CC1
InChIInChI=1S/C18H20N4O3S2/c23-18-21(11-10-19-27(24,25)13-14-5-2-1-3-6-14)20-17(16-7-4-12-26-16)22(18)15-8-9-15/h1-7,12,15,19H,8-11,13H2
InChIKeyQYCADUUCKQYWLQ-UHFFFAOYSA-N
XLogP2.23
TPSA85.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.52
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]-1-phenylmethanesulfonamide with MolForge

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Related Compounds

N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]cyclohexanesulfonamide
CID 90542723
4-chloro-N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]benzenesulfonamide
CID 90542674
4-bromo-N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]benzenesulfonamide
CID 90542675
N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]-3-phenylpropanamide
CID 90541736
2-benzylsulfanyl-N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]acetamide
CID 90541725
N-[4-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethylsulfamoyl]phenyl]acetamide
CID 71793744
(E)-N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]-3-phenylprop-2-enamide
CID 90541708
N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]cyclobutanecarboxamide
CID 90541780
N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]-2-methylbenzamide
CID 90541658
1-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]-3-propan-2-ylurea
CID 90541844
1-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]-3-(2-methylphenyl)urea
CID 90541851
N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]-2-(4-propan-2-ylsulfonylphenyl)acetamide
CID 90541786

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]-1-phenylmethanesulfonamide?
The IUPAC name of N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]-1-phenylmethanesulfonamide (CID 90542685) is N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]-1-phenylmethanesulfonamide.
What is the SMILES notation for N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]-1-phenylmethanesulfonamide?
The canonical SMILES for N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]-1-phenylmethanesulfonamide is O=c1n(CCNS(=O)(=O)Cc2ccccc2)nc(-c2cccs2)n1C1CC1.
What is the InChIKey of N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]-1-phenylmethanesulfonamide?
The InChIKey is QYCADUUCKQYWLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O3S2/c23-18-21(11-10-19-27(24,25)13-14-5-2-1-3-6-14)20-17(16-7-4-12-26-16)22(18)15-8-9-15/h1-7,12,15,19H,8-11,13H2.
What are the key properties of N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]-1-phenylmethanesulfonamide?
N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]-1-phenylmethanesulfonamide has a molecular weight of 404.52 g/mol, XLogP of 2.23, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]-1-phenylmethanesulfonamide is sourced from PubChem (CID 90542685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).