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

C17H17BrN4O3S2 — CID 90542675

IUPAC4-bromo-N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]benzenesulfonamide
SMILESO=c1n(CCNS(=O)(=O)c2ccc(Br)cc2)nc(-c2cccs2)n1C1CC1
InChIInChI=1S/C17H17BrN4O3S2/c18-12-3-7-14(8-4-12)27(24,25)19-9-10-21-17(23)22(13-5-6-13)16(20-21)15-2-1-11-26-15/h1-4,7-8,11,13,19H,5-6,9-10H2
InChIKeyHWKXACPGOHFGRB-UHFFFAOYSA-N
MW469.39 g/mol
LogP2.85
Rot. Bonds7

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

4-bromo-N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]benzenesulfonamide (PubChem CID 90542675) has the molecular formula C17H17BrN4O3S2 and a molecular weight of 469.39 g/mol. Its IUPAC name is 4-bromo-N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]benzenesulfonamide
PubChem CID90542675
Molecular FormulaC17H17BrN4O3S2
Molecular Weight469.39 g/mol
Exact Mass467.99
IUPAC Name4-bromo-N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]benzenesulfonamide
SMILESO=c1n(CCNS(=O)(=O)c2ccc(Br)cc2)nc(-c2cccs2)n1C1CC1
InChIInChI=1S/C17H17BrN4O3S2/c18-12-3-7-14(8-4-12)27(24,25)19-9-10-21-17(23)22(13-5-6-13)16(20-21)15-2-1-11-26-15/h1-4,7-8,11,13,19H,5-6,9-10H2
InChIKeyHWKXACPGOHFGRB-UHFFFAOYSA-N
XLogP2.85
TPSA85.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.39
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-chloro-N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]benzenesulfonamide
CID 90542674
N-[4-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethylsulfamoyl]phenyl]acetamide
CID 71793744
N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]cyclohexanesulfonamide
CID 90542723
N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]-1-phenylmethanesulfonamide
CID 90542685
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
N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]-3-phenylpropanamide
CID 90541736
1-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]-3-propan-2-ylurea
CID 90541844
N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]-2-methylbenzamide
CID 90541658
1-cycloheptyl-3-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]urea
CID 90541855
2-benzylsulfanyl-N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]acetamide
CID 90541725
N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]-4-(trifluoromethyl)benzamide
CID 90541702
2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)acetonitrile
CID 71793580

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]benzenesulfonamide?
The IUPAC name of 4-bromo-N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]benzenesulfonamide (CID 90542675) is 4-bromo-N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]benzenesulfonamide.
What is the SMILES notation for 4-bromo-N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]benzenesulfonamide?
The canonical SMILES for 4-bromo-N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]benzenesulfonamide is O=c1n(CCNS(=O)(=O)c2ccc(Br)cc2)nc(-c2cccs2)n1C1CC1.
What is the InChIKey of 4-bromo-N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]benzenesulfonamide?
The InChIKey is HWKXACPGOHFGRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN4O3S2/c18-12-3-7-14(8-4-12)27(24,25)19-9-10-21-17(23)22(13-5-6-13)16(20-21)15-2-1-11-26-15/h1-4,7-8,11,13,19H,5-6,9-10H2.
What are the key properties of 4-bromo-N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]benzenesulfonamide?
4-bromo-N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]benzenesulfonamide has a molecular weight of 469.39 g/mol, XLogP of 2.85, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]benzenesulfonamide is sourced from PubChem (CID 90542675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).