3-[4-(4-fluorophenyl)-5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide

C22H24FN5O4S2 — CID 2419867

IUPAC3-[4-(4-fluorophenyl)-5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)N3CCOCC3)n2-c2ccc(F)cc2)c1
InChIInChI=1S/C22H24FN5O4S2/c1-26(2)34(30,31)19-5-3-4-16(14-19)21-24-25-22(28(21)18-8-6-17(23)7-9-18)33-15-20(29)27-10-12-32-13-11-27/h3-9,14H,10-13,15H2,1-2H3
InChIKeyXMUIDWKFTODWEL-UHFFFAOYSA-N
MW505.60 g/mol
LogP2.27
Rot. Bonds7

About 3-[4-(4-fluorophenyl)-5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide

3-[4-(4-fluorophenyl)-5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide (PubChem CID 2419867) has the molecular formula C22H24FN5O4S2 and a molecular weight of 505.60 g/mol. Its IUPAC name is 3-[4-(4-fluorophenyl)-5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name3-[4-(4-fluorophenyl)-5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide
PubChem CID2419867
Molecular FormulaC22H24FN5O4S2
Molecular Weight505.60 g/mol
Exact Mass505.13
IUPAC Name3-[4-(4-fluorophenyl)-5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)N3CCOCC3)n2-c2ccc(F)cc2)c1
InChIInChI=1S/C22H24FN5O4S2/c1-26(2)34(30,31)19-5-3-4-16(14-19)21-24-25-22(28(21)18-8-6-17(23)7-9-18)33-15-20(29)27-10-12-32-13-11-27/h3-9,14H,10-13,15H2,1-2H3
InChIKeyXMUIDWKFTODWEL-UHFFFAOYSA-N
XLogP2.27
TPSA97.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.60
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

3-[5-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide
CID 2401277
2-[[4-(4-fluorophenyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4,5-trimethylphenyl)ethanone
CID 2478507
2-[[4-(3-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone
CID 1319312
N-(3-chloro-2-methylphenyl)-2-[[4-(4-fluorophenyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4018807
N-carbamoyl-2-[[5-[3-(dimethylsulfamoyl)phenyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 3601438
2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone
CID 25239265
1-(azepan-1-yl)-2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1290939
3-[5-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4-(2,6-dimethylphenyl)-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide
CID 3603034
2-[[5-[3-(diethylsulfamoyl)phenyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
CID 2381467
3-[5-[2-[4-(6-chloro-4-phenylquinazolin-2-yl)piperazin-1-yl]-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide
CID 167782912
(2R)-2-[[4-(4-fluorophenyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)propan-1-one
CID 2527819
N-[(2S)-butan-2-yl]-2-[[5-[3-(dimethylsulfamoyl)phenyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2545499

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-fluorophenyl)-5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 3-[4-(4-fluorophenyl)-5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide (CID 2419867) is 3-[4-(4-fluorophenyl)-5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 3-[4-(4-fluorophenyl)-5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 3-[4-(4-fluorophenyl)-5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide is CN(C)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)N3CCOCC3)n2-c2ccc(F)cc2)c1.
What is the InChIKey of 3-[4-(4-fluorophenyl)-5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide?
The InChIKey is XMUIDWKFTODWEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN5O4S2/c1-26(2)34(30,31)19-5-3-4-16(14-19)21-24-25-22(28(21)18-8-6-17(23)7-9-18)33-15-20(29)27-10-12-32-13-11-27/h3-9,14H,10-13,15H2,1-2H3.
What are the key properties of 3-[4-(4-fluorophenyl)-5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide?
3-[4-(4-fluorophenyl)-5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 505.60 g/mol, XLogP of 2.27, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-fluorophenyl)-5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 2419867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).