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

C18H25Cl2FN4O2S — CID 146422126

IUPAC4-[[4-[(Z)-4-amino-2-fluorobut-2-enyl]-3,5-dimethylpyrazol-1-yl]methyl]-2-chloro-N,N-dimethylbenzenesulfonamide;hydrochloride
SMILESCc1nn(Cc2ccc(S(=O)(=O)N(C)C)c(Cl)c2)c(C)c1C/C(F)=C/CN.Cl
InChIInChI=1S/C18H24ClFN4O2S.ClH/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;1H/b15-7-;
InChIKeyTTZFWHFSKQZIIF-DFPPEFKWSA-N
MW451.40 g/mol
LogP3.23
Rot. Bonds7

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

4-[[4-[(Z)-4-amino-2-fluorobut-2-enyl]-3,5-dimethylpyrazol-1-yl]methyl]-2-chloro-N,N-dimethylbenzenesulfonamide;hydrochloride (PubChem CID 146422126) has the molecular formula C18H25Cl2FN4O2S and a molecular weight of 451.40 g/mol. Its IUPAC name is 4-[[4-[(Z)-4-amino-2-fluorobut-2-enyl]-3,5-dimethylpyrazol-1-yl]methyl]-2-chloro-N,N-dimethylbenzenesulfonamide;hydrochloride.

Molecular Properties

Compound Name4-[[4-[(Z)-4-amino-2-fluorobut-2-enyl]-3,5-dimethylpyrazol-1-yl]methyl]-2-chloro-N,N-dimethylbenzenesulfonamide;hydrochloride
PubChem CID146422126
Molecular FormulaC18H25Cl2FN4O2S
Molecular Weight451.40 g/mol
Exact Mass450.11
IUPAC Name4-[[4-[(Z)-4-amino-2-fluorobut-2-enyl]-3,5-dimethylpyrazol-1-yl]methyl]-2-chloro-N,N-dimethylbenzenesulfonamide;hydrochloride
SMILESCc1nn(Cc2ccc(S(=O)(=O)N(C)C)c(Cl)c2)c(C)c1C/C(F)=C/CN.Cl
InChIInChI=1S/C18H24ClFN4O2S.ClH/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;1H/b15-7-;
InChIKeyTTZFWHFSKQZIIF-DFPPEFKWSA-N
XLogP3.23
TPSA81.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.40
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[4-[1-[[3-chloro-4-(dimethylsulfamoyl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]-3-fluorobut-2-enyl]azanium
CID 163497623
4-[[1-[(Z)-4-amino-2-fluorobut-2-enyl]-3,5-dimethylpyrazol-4-yl]methyl]-2-chloro-N,N-dimethylbenzenesulfonamide;hydrochloride
CID 135319124
ethyl 1-[[3-chloro-4-(dimethylsulfamoyl)phenyl]methyl]-4-[(Z)-2-fluoropent-2-enyl]-5-methylpyrazole-3-carboxylate
CID 163937964
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-[[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-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
4-[[1-(4-amino-2-fluorobut-2-enyl)-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-2-chloro-N,N-dimethylbenzenesulfonamide;hydrochloride
CID 135319322
(Z)-4-[4-[(3-chloro-4-methylsulfonylphenyl)methyl]-3,5-dimethylpyrazol-1-yl]-3-fluorobut-2-en-1-amine
CID 135318457
[4-[1-[[4-(dimethylsulfamoyl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]-3-fluorobut-2-enyl]carbamic acid
CID 154031226
4-[[1-(4-amino-2-fluorobut-2-enyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-chlorobenzenesulfonamide
CID 135318444
[(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

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(Z)-4-amino-2-fluorobut-2-enyl]-3,5-dimethylpyrazol-1-yl]methyl]-2-chloro-N,N-dimethylbenzenesulfonamide;hydrochloride?
The IUPAC name of 4-[[4-[(Z)-4-amino-2-fluorobut-2-enyl]-3,5-dimethylpyrazol-1-yl]methyl]-2-chloro-N,N-dimethylbenzenesulfonamide;hydrochloride (CID 146422126) is 4-[[4-[(Z)-4-amino-2-fluorobut-2-enyl]-3,5-dimethylpyrazol-1-yl]methyl]-2-chloro-N,N-dimethylbenzenesulfonamide;hydrochloride.
What is the SMILES notation for 4-[[4-[(Z)-4-amino-2-fluorobut-2-enyl]-3,5-dimethylpyrazol-1-yl]methyl]-2-chloro-N,N-dimethylbenzenesulfonamide;hydrochloride?
The canonical SMILES for 4-[[4-[(Z)-4-amino-2-fluorobut-2-enyl]-3,5-dimethylpyrazol-1-yl]methyl]-2-chloro-N,N-dimethylbenzenesulfonamide;hydrochloride is Cc1nn(Cc2ccc(S(=O)(=O)N(C)C)c(Cl)c2)c(C)c1C/C(F)=C/CN.Cl.
What is the InChIKey of 4-[[4-[(Z)-4-amino-2-fluorobut-2-enyl]-3,5-dimethylpyrazol-1-yl]methyl]-2-chloro-N,N-dimethylbenzenesulfonamide;hydrochloride?
The InChIKey is TTZFWHFSKQZIIF-DFPPEFKWSA-N. The full InChI is InChI=1S/C18H24ClFN4O2S.ClH/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;1H/b15-7-;.
What are the key properties of 4-[[4-[(Z)-4-amino-2-fluorobut-2-enyl]-3,5-dimethylpyrazol-1-yl]methyl]-2-chloro-N,N-dimethylbenzenesulfonamide;hydrochloride?
4-[[4-[(Z)-4-amino-2-fluorobut-2-enyl]-3,5-dimethylpyrazol-1-yl]methyl]-2-chloro-N,N-dimethylbenzenesulfonamide;hydrochloride has a molecular weight of 451.40 g/mol, XLogP of 3.23, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(Z)-4-amino-2-fluorobut-2-enyl]-3,5-dimethylpyrazol-1-yl]methyl]-2-chloro-N,N-dimethylbenzenesulfonamide;hydrochloride is sourced from PubChem (CID 146422126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).