4-[[4-(4-amino-2-fluorobut-2-enyl)-3,5-dimethylpyrazol-1-yl]methyl]-3-chloro-N,N-dimethylbenzenesulfonamide

C18H24ClFN4O2S — CID 135319199

IUPAC4-[[4-(4-amino-2-fluorobut-2-enyl)-3,5-dimethylpyrazol-1-yl]methyl]-3-chloro-N,N-dimethylbenzenesulfonamide
SMILESCc1nn(Cc2ccc(S(=O)(=O)N(C)C)cc2Cl)c(C)c1CC(F)=CCN
InChIInChI=1S/C18H24ClFN4O2S/c1-12-17(9-15(20)7-8-21)13(2)24(22-12)11-14-5-6-16(10-18(14)19)27(25,26)23(3)4/h5-7,10H,8-9,11,21H2,1-4H3
InChIKeyIJSMYMMWKXDKEL-UHFFFAOYSA-N
MW414.93 g/mol
LogP2.81
Rot. Bonds7

About 4-[[4-(4-amino-2-fluorobut-2-enyl)-3,5-dimethylpyrazol-1-yl]methyl]-3-chloro-N,N-dimethylbenzenesulfonamide

4-[[4-(4-amino-2-fluorobut-2-enyl)-3,5-dimethylpyrazol-1-yl]methyl]-3-chloro-N,N-dimethylbenzenesulfonamide (PubChem CID 135319199) has the molecular formula C18H24ClFN4O2S and a molecular weight of 414.93 g/mol. Its IUPAC name is 4-[[4-(4-amino-2-fluorobut-2-enyl)-3,5-dimethylpyrazol-1-yl]methyl]-3-chloro-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[[4-(4-amino-2-fluorobut-2-enyl)-3,5-dimethylpyrazol-1-yl]methyl]-3-chloro-N,N-dimethylbenzenesulfonamide
PubChem CID135319199
Molecular FormulaC18H24ClFN4O2S
Molecular Weight414.93 g/mol
Exact Mass414.13
IUPAC Name4-[[4-(4-amino-2-fluorobut-2-enyl)-3,5-dimethylpyrazol-1-yl]methyl]-3-chloro-N,N-dimethylbenzenesulfonamide
SMILESCc1nn(Cc2ccc(S(=O)(=O)N(C)C)cc2Cl)c(C)c1CC(F)=CCN
InChIInChI=1S/C18H24ClFN4O2S/c1-12-17(9-15(20)7-8-21)13(2)24(22-12)11-14-5-6-16(10-18(14)19)27(25,26)23(3)4/h5-7,10H,8-9,11,21H2,1-4H3
InChIKeyIJSMYMMWKXDKEL-UHFFFAOYSA-N
XLogP2.81
TPSA81.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.93
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[4-[(Z)-4-amino-2-fluorobut-2-enyl]-3,5-dimethylpyrazol-1-yl]methyl]-2-chloro-N,N-dimethylbenzenesulfonamide;hydrochloride
CID 146422126
4-[[4-[(Z)-4-amino-2-fluorobut-2-enyl]-3,5-dimethylpyrazol-1-yl]methyl]-3-chloro-N-methylbenzenesulfinamide
CID 142417325
[4-[1-[[4-(dimethylsulfamoyl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]-3-fluorobut-2-enyl]carbamic acid
CID 154031226
[4-[1-[[3-chloro-4-(dimethylsulfamoyl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]-3-fluorobut-2-enyl]azanium
CID 163497623
4-[[1-(4-amino-2-fluorobut-2-enyl)-3,5-dimethylpyrazol-4-yl]methyl]-N,N-dimethylbenzenesulfonamide;hydrochloride
CID 135318972
4-[[1-[(Z)-4-amino-2-fluorobut-2-enyl]-3,5-dimethylpyrazol-4-yl]methyl]-2-chloro-N,N-dimethylbenzenesulfonamide;hydrochloride
CID 135319124
4-[[4-[(Z)-4-amino-2-fluorobut-2-enyl]-3,5-dimethylpyrazol-1-yl]methyl]-2,5-difluoro-N-methylbenzenesulfonamide
CID 135318938
3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-chloro-5-methylpyrazol-4-yl]-N,N-dimethylbenzenesulfonamide;hydrochloride
CID 135318945
1-[(Z)-4-amino-2-fluorobut-2-enyl]-4-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-methylpyrazole-5-carboxylic acid
CID 135318942
ethyl 1-[[3-chloro-4-(dimethylsulfamoyl)phenyl]methyl]-4-[(Z)-2-fluoropent-2-enyl]-5-methylpyrazole-3-carboxylate
CID 163937964
1-[(Z)-4-amino-2-fluorobut-2-enyl]-4-[[4-(dimethylsulfamoyl)phenyl]methyl]-5-methylpyrazole-3-carboxylic acid;hydrochloride
CID 135318433
4-[[1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-methyl-5-propan-2-ylpyrazol-4-yl]methyl]-2-chloro-N,N-dimethylbenzenesulfonamide;4-[[1-[(Z)-4-amino-2-fluorobut-2-enyl]-5-methyl-3-propan-2-ylpyrazol-4-yl]methyl]-2-chloro-N,N-dimethylbenzenesulfonamide;dihydrochloride
CID 158658717

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-amino-2-fluorobut-2-enyl)-3,5-dimethylpyrazol-1-yl]methyl]-3-chloro-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 4-[[4-(4-amino-2-fluorobut-2-enyl)-3,5-dimethylpyrazol-1-yl]methyl]-3-chloro-N,N-dimethylbenzenesulfonamide (CID 135319199) is 4-[[4-(4-amino-2-fluorobut-2-enyl)-3,5-dimethylpyrazol-1-yl]methyl]-3-chloro-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 4-[[4-(4-amino-2-fluorobut-2-enyl)-3,5-dimethylpyrazol-1-yl]methyl]-3-chloro-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 4-[[4-(4-amino-2-fluorobut-2-enyl)-3,5-dimethylpyrazol-1-yl]methyl]-3-chloro-N,N-dimethylbenzenesulfonamide is Cc1nn(Cc2ccc(S(=O)(=O)N(C)C)cc2Cl)c(C)c1CC(F)=CCN.
What is the InChIKey of 4-[[4-(4-amino-2-fluorobut-2-enyl)-3,5-dimethylpyrazol-1-yl]methyl]-3-chloro-N,N-dimethylbenzenesulfonamide?
The InChIKey is IJSMYMMWKXDKEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClFN4O2S/c1-12-17(9-15(20)7-8-21)13(2)24(22-12)11-14-5-6-16(10-18(14)19)27(25,26)23(3)4/h5-7,10H,8-9,11,21H2,1-4H3.
What are the key properties of 4-[[4-(4-amino-2-fluorobut-2-enyl)-3,5-dimethylpyrazol-1-yl]methyl]-3-chloro-N,N-dimethylbenzenesulfonamide?
4-[[4-(4-amino-2-fluorobut-2-enyl)-3,5-dimethylpyrazol-1-yl]methyl]-3-chloro-N,N-dimethylbenzenesulfonamide has a molecular weight of 414.93 g/mol, XLogP of 2.81, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-amino-2-fluorobut-2-enyl)-3,5-dimethylpyrazol-1-yl]methyl]-3-chloro-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 135319199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).