[4-[1-[[3-chloro-4-(dimethylsulfamoyl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]-3-fluorobut-2-enyl]azanium

C18H25ClFN4O2S+ — CID 163497623

IUPAC[4-[1-[[3-chloro-4-(dimethylsulfamoyl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]-3-fluorobut-2-enyl]azanium
SMILESCc1nn(Cc2ccc(S(=O)(=O)N(C)C)c(Cl)c2)c(C)c1CC(F)=CC[NH3+]
InChIInChI=1S/C18H24ClFN4O2S/c1-12-16(10-15(20)7-8-21)13(2)24(22-12)11-14-5-6-18(17(19)9-14)27(25,26)23(3)4/h5-7,9H,8,10-11,21H2,1-4H3/p+1
InChIKeyCSBAFGOYIOLQEQ-UHFFFAOYSA-O
MW415.94 g/mol
LogP2.09
Rot. Bonds7

About [4-[1-[[3-chloro-4-(dimethylsulfamoyl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]-3-fluorobut-2-enyl]azanium

[4-[1-[[3-chloro-4-(dimethylsulfamoyl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]-3-fluorobut-2-enyl]azanium (PubChem CID 163497623) has the molecular formula C18H25ClFN4O2S+ and a molecular weight of 415.94 g/mol. Its IUPAC name is [4-[1-[[3-chloro-4-(dimethylsulfamoyl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]-3-fluorobut-2-enyl]azanium.

Molecular Properties

Compound Name[4-[1-[[3-chloro-4-(dimethylsulfamoyl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]-3-fluorobut-2-enyl]azanium
PubChem CID163497623
Molecular FormulaC18H25ClFN4O2S+
Molecular Weight415.94 g/mol
Exact Mass415.14
IUPAC Name[4-[1-[[3-chloro-4-(dimethylsulfamoyl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]-3-fluorobut-2-enyl]azanium
SMILESCc1nn(Cc2ccc(S(=O)(=O)N(C)C)c(Cl)c2)c(C)c1CC(F)=CC[NH3+]
InChIInChI=1S/C18H24ClFN4O2S/c1-12-16(10-15(20)7-8-21)13(2)24(22-12)11-14-5-6-18(17(19)9-14)27(25,26)23(3)4/h5-7,9H,8,10-11,21H2,1-4H3/p+1
InChIKeyCSBAFGOYIOLQEQ-UHFFFAOYSA-O
XLogP2.09
TPSA82.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.94
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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
ethyl 1-[[3-chloro-4-(dimethylsulfamoyl)phenyl]methyl]-4-[(Z)-2-fluoropent-2-enyl]-5-methylpyrazole-3-carboxylate
CID 163937964
[4-[1-[[3-chloro-4-(dimethylsulfamoyl)phenyl]methyl]-5-(hydroxymethyl)-3-methylpyrazol-4-yl]-3-fluorobut-2-enyl]carbamic acid
CID 135319053
4-[[1-[(Z)-4-amino-2-fluorobut-2-enyl]-3,5-dimethylpyrazol-4-yl]methyl]-2-chloro-N,N-dimethylbenzenesulfonamide;hydrochloride
CID 135319124
[4-[1-[[4-(dimethylsulfamoyl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]-3-fluorobut-2-enyl]carbamic acid
CID 154031226
[(Z)-4-[1-[[3-chloro-4-(dimethylsulfamoyl)phenyl]methyl]-3,5-di(propan-2-yl)pyrazol-4-yl]-3-fluorobut-2-enyl]carbamic acid
CID 146422130
4-[[4-(4-amino-2-fluorobut-2-enyl)-3,5-dimethylpyrazol-1-yl]methyl]-3-chloro-N,N-dimethylbenzenesulfonamide
CID 135319199
4-[[1-[(Z)-4-amino-2-fluorobut-2-enyl]-5-(1-hydroxyethyl)-3-methylpyrazol-4-yl]methyl]-2-chloro-N,N-dimethylbenzenesulfonamide;hydrochloride
CID 135319299
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
[(Z)-4-[4-[[3-chloro-4-(dimethylsulfamoyl)phenyl]methyl]-5-(methoxymethyl)-3-methylpyrazol-1-yl]-3-fluorobut-2-enyl]carbamic acid
CID 135319210
4-[[1-(4-amino-2-fluorobut-2-enyl)-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-2-chloro-N,N-dimethylbenzenesulfonamide;hydrochloride
CID 135319322
4-[[3-chloro-4-(dimethylsulfamoyl)phenyl]methyl]-1-[2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enyl]-3-methylpyrazole-5-carboxylic acid
CID 135318462

Frequently Asked Questions

What is the IUPAC name of [4-[1-[[3-chloro-4-(dimethylsulfamoyl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]-3-fluorobut-2-enyl]azanium?
The IUPAC name of [4-[1-[[3-chloro-4-(dimethylsulfamoyl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]-3-fluorobut-2-enyl]azanium (CID 163497623) is [4-[1-[[3-chloro-4-(dimethylsulfamoyl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]-3-fluorobut-2-enyl]azanium.
What is the SMILES notation for [4-[1-[[3-chloro-4-(dimethylsulfamoyl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]-3-fluorobut-2-enyl]azanium?
The canonical SMILES for [4-[1-[[3-chloro-4-(dimethylsulfamoyl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]-3-fluorobut-2-enyl]azanium is Cc1nn(Cc2ccc(S(=O)(=O)N(C)C)c(Cl)c2)c(C)c1CC(F)=CC[NH3+].
What is the InChIKey of [4-[1-[[3-chloro-4-(dimethylsulfamoyl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]-3-fluorobut-2-enyl]azanium?
The InChIKey is CSBAFGOYIOLQEQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H24ClFN4O2S/c1-12-16(10-15(20)7-8-21)13(2)24(22-12)11-14-5-6-18(17(19)9-14)27(25,26)23(3)4/h5-7,9H,8,10-11,21H2,1-4H3/p+1.
What are the key properties of [4-[1-[[3-chloro-4-(dimethylsulfamoyl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]-3-fluorobut-2-enyl]azanium?
[4-[1-[[3-chloro-4-(dimethylsulfamoyl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]-3-fluorobut-2-enyl]azanium has a molecular weight of 415.94 g/mol, XLogP of 2.09, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-[[3-chloro-4-(dimethylsulfamoyl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]-3-fluorobut-2-enyl]azanium is sourced from PubChem (CID 163497623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).