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

C21H23FN4O3S — CID 121077820

IUPACN-[2-[4-cyclopropyl-3-(4-fluorophenyl)-5-oxo-1,2,4-triazol-1-yl]ethyl]-3,4-dimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCn2nc(-c3ccc(F)cc3)n(C3CC3)c2=O)cc1C
InChIInChI=1S/C21H23FN4O3S/c1-14-3-10-19(13-15(14)2)30(28,29)23-11-12-25-21(27)26(18-8-9-18)20(24-25)16-4-6-17(22)7-5-16/h3-7,10,13,18,23H,8-9,11-12H2,1-2H3
InChIKeyPWIZGRJOYNPCOC-UHFFFAOYSA-N
MW430.51 g/mol
LogP2.78
Rot. Bonds7

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

N-[2-[4-cyclopropyl-3-(4-fluorophenyl)-5-oxo-1,2,4-triazol-1-yl]ethyl]-3,4-dimethylbenzenesulfonamide (PubChem CID 121077820) has the molecular formula C21H23FN4O3S and a molecular weight of 430.51 g/mol. Its IUPAC name is N-[2-[4-cyclopropyl-3-(4-fluorophenyl)-5-oxo-1,2,4-triazol-1-yl]ethyl]-3,4-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[4-cyclopropyl-3-(4-fluorophenyl)-5-oxo-1,2,4-triazol-1-yl]ethyl]-3,4-dimethylbenzenesulfonamide
PubChem CID121077820
Molecular FormulaC21H23FN4O3S
Molecular Weight430.51 g/mol
Exact Mass430.15
IUPAC NameN-[2-[4-cyclopropyl-3-(4-fluorophenyl)-5-oxo-1,2,4-triazol-1-yl]ethyl]-3,4-dimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCn2nc(-c3ccc(F)cc3)n(C3CC3)c2=O)cc1C
InChIInChI=1S/C21H23FN4O3S/c1-14-3-10-19(13-15(14)2)30(28,29)23-11-12-25-21(27)26(18-8-9-18)20(24-25)16-4-6-17(22)7-5-16/h3-7,10,13,18,23H,8-9,11-12H2,1-2H3
InChIKeyPWIZGRJOYNPCOC-UHFFFAOYSA-N
XLogP2.78
TPSA85.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-chloro-N-[2-[4-cyclopropyl-3-(4-methoxyphenyl)-5-oxo-1,2,4-triazol-1-yl]ethyl]benzenesulfonamide
CID 121077860
N-[2-(4-cyclopropyl-5-oxo-3-phenyl-1,2,4-triazol-1-yl)ethyl]-3-nitrobenzenesulfonamide
CID 121077784
N-[2-[4-cyclopropyl-3-(furan-2-yl)-5-oxo-1,2,4-triazol-1-yl]ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 72717207
N-[2-[2-(4-fluorophenyl)benzimidazol-1-yl]ethyl]-3,4-dimethylbenzenesulfonamide
CID 53063234
2,4-dichloro-N-[2-(4-cyclopropyl-5-oxo-3-pyridin-3-yl-1,2,4-triazol-1-yl)ethyl]-5-methylbenzenesulfonamide
CID 121117938
N-[2-(4-cyclopropyl-5-oxo-3-phenyl-1,2,4-triazol-1-yl)ethyl]-2-(4-fluorophenyl)acetamide
CID 121078381
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-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]-3,4-dimethylbenzenesulfonamide
CID 6499845
N-[4-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethylsulfamoyl]phenyl]acetamide
CID 71793744
5-chloro-N-[2-[4-cyclopropyl-3-(furan-2-yl)-5-oxo-1,2,4-triazol-1-yl]ethyl]-2-methylbenzenesulfonamide
CID 121117875
N-[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-4-fluoro-3-methylbenzenesulfonamide
CID 121139682

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-cyclopropyl-3-(4-fluorophenyl)-5-oxo-1,2,4-triazol-1-yl]ethyl]-3,4-dimethylbenzenesulfonamide?
The IUPAC name of N-[2-[4-cyclopropyl-3-(4-fluorophenyl)-5-oxo-1,2,4-triazol-1-yl]ethyl]-3,4-dimethylbenzenesulfonamide (CID 121077820) is N-[2-[4-cyclopropyl-3-(4-fluorophenyl)-5-oxo-1,2,4-triazol-1-yl]ethyl]-3,4-dimethylbenzenesulfonamide.
What is the SMILES notation for N-[2-[4-cyclopropyl-3-(4-fluorophenyl)-5-oxo-1,2,4-triazol-1-yl]ethyl]-3,4-dimethylbenzenesulfonamide?
The canonical SMILES for N-[2-[4-cyclopropyl-3-(4-fluorophenyl)-5-oxo-1,2,4-triazol-1-yl]ethyl]-3,4-dimethylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NCCn2nc(-c3ccc(F)cc3)n(C3CC3)c2=O)cc1C.
What is the InChIKey of N-[2-[4-cyclopropyl-3-(4-fluorophenyl)-5-oxo-1,2,4-triazol-1-yl]ethyl]-3,4-dimethylbenzenesulfonamide?
The InChIKey is PWIZGRJOYNPCOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O3S/c1-14-3-10-19(13-15(14)2)30(28,29)23-11-12-25-21(27)26(18-8-9-18)20(24-25)16-4-6-17(22)7-5-16/h3-7,10,13,18,23H,8-9,11-12H2,1-2H3.
What are the key properties of N-[2-[4-cyclopropyl-3-(4-fluorophenyl)-5-oxo-1,2,4-triazol-1-yl]ethyl]-3,4-dimethylbenzenesulfonamide?
N-[2-[4-cyclopropyl-3-(4-fluorophenyl)-5-oxo-1,2,4-triazol-1-yl]ethyl]-3,4-dimethylbenzenesulfonamide has a molecular weight of 430.51 g/mol, XLogP of 2.78, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-cyclopropyl-3-(4-fluorophenyl)-5-oxo-1,2,4-triazol-1-yl]ethyl]-3,4-dimethylbenzenesulfonamide is sourced from PubChem (CID 121077820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).