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

C18H22Cl2F4N4O2S — CID 135319322

IUPAC4-[[1-(4-amino-2-fluorobut-2-enyl)-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-2-chloro-N,N-dimethylbenzenesulfonamide;hydrochloride
SMILESCc1c(Cc2ccc(S(=O)(=O)N(C)C)c(Cl)c2)c(C(F)(F)F)nn1CC(F)=CCN.Cl
InChIInChI=1S/C18H21ClF4N4O2S.ClH/c1-11-14(17(18(21,22)23)25-27(11)10-13(20)6-7-24)8-12-4-5-16(15(19)9-12)30(28,29)26(2)3;/h4-6,9H,7-8,10,24H2,1-3H3;1H
InChIKeyBICZCVAKFOQTBK-UHFFFAOYSA-N
MW505.37 g/mol
LogP3.94
Rot. Bonds7

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

4-[[1-(4-amino-2-fluorobut-2-enyl)-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-2-chloro-N,N-dimethylbenzenesulfonamide;hydrochloride (PubChem CID 135319322) has the molecular formula C18H22Cl2F4N4O2S and a molecular weight of 505.37 g/mol. Its IUPAC name is 4-[[1-(4-amino-2-fluorobut-2-enyl)-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-2-chloro-N,N-dimethylbenzenesulfonamide;hydrochloride.

Molecular Properties

Compound Name4-[[1-(4-amino-2-fluorobut-2-enyl)-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-2-chloro-N,N-dimethylbenzenesulfonamide;hydrochloride
PubChem CID135319322
Molecular FormulaC18H22Cl2F4N4O2S
Molecular Weight505.37 g/mol
Exact Mass504.08
IUPAC Name4-[[1-(4-amino-2-fluorobut-2-enyl)-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-2-chloro-N,N-dimethylbenzenesulfonamide;hydrochloride
SMILESCc1c(Cc2ccc(S(=O)(=O)N(C)C)c(Cl)c2)c(C(F)(F)F)nn1CC(F)=CCN.Cl
InChIInChI=1S/C18H21ClF4N4O2S.ClH/c1-11-14(17(18(21,22)23)25-27(11)10-13(20)6-7-24)8-12-4-5-16(15(19)9-12)30(28,29)26(2)3;/h4-6,9H,7-8,10,24H2,1-3H3;1H
InChIKeyBICZCVAKFOQTBK-UHFFFAOYSA-N
XLogP3.94
TPSA81.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.37
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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-[(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-[(Z)-4-amino-2-fluorobut-2-enyl]-5-(1-hydroxyethyl)-3-methylpyrazol-4-yl]methyl]-2-chloro-N,N-dimethylbenzenesulfonamide;hydrochloride
CID 135319299
(Z)-4-[4-[(3-chloro-4-methylsulfonylphenyl)methyl]-3,5-dimethylpyrazol-1-yl]-3-fluorobut-2-en-1-amine
CID 135318457
4-[[1-(4-amino-2-fluorobut-2-enyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-chlorobenzenesulfonamide
CID 135318444
4-[[4-[(Z)-4-amino-2-fluorobut-2-enyl]-3,5-dimethylpyrazol-1-yl]methyl]-2-chloro-N,N-dimethylbenzenesulfonamide;hydrochloride
CID 146422126
4-[[1-(4-amino-2-fluorobut-2-enyl)-3,5-dimethylpyrazol-4-yl]methyl]-N,N-dimethylbenzenesulfonamide;hydrochloride
CID 135318972
1-[(Z)-4-amino-2-fluorobut-2-enyl]-4-[[4-(dimethylsulfamoyl)phenyl]methyl]-5-methylpyrazole-3-carboxylic acid;hydrochloride
CID 135318433
[(Z)-4-[4-[[3-chloro-4-(dimethylsulfamoyl)phenyl]methyl]-5-(methoxymethyl)-3-methylpyrazol-1-yl]-3-fluorobut-2-enyl]carbamic acid
CID 135319210
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
[4-[1-[[3-chloro-4-(dimethylsulfamoyl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]-3-fluorobut-2-enyl]azanium
CID 163497623
ethyl 1-[[3-chloro-4-(dimethylsulfamoyl)phenyl]methyl]-4-[(Z)-2-fluoropent-2-enyl]-5-methylpyrazole-3-carboxylate
CID 163937964

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(4-amino-2-fluorobut-2-enyl)-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-2-chloro-N,N-dimethylbenzenesulfonamide;hydrochloride?
The IUPAC name of 4-[[1-(4-amino-2-fluorobut-2-enyl)-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-2-chloro-N,N-dimethylbenzenesulfonamide;hydrochloride (CID 135319322) is 4-[[1-(4-amino-2-fluorobut-2-enyl)-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-2-chloro-N,N-dimethylbenzenesulfonamide;hydrochloride.
What is the SMILES notation for 4-[[1-(4-amino-2-fluorobut-2-enyl)-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-2-chloro-N,N-dimethylbenzenesulfonamide;hydrochloride?
The canonical SMILES for 4-[[1-(4-amino-2-fluorobut-2-enyl)-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-2-chloro-N,N-dimethylbenzenesulfonamide;hydrochloride is Cc1c(Cc2ccc(S(=O)(=O)N(C)C)c(Cl)c2)c(C(F)(F)F)nn1CC(F)=CCN.Cl.
What is the InChIKey of 4-[[1-(4-amino-2-fluorobut-2-enyl)-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-2-chloro-N,N-dimethylbenzenesulfonamide;hydrochloride?
The InChIKey is BICZCVAKFOQTBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClF4N4O2S.ClH/c1-11-14(17(18(21,22)23)25-27(11)10-13(20)6-7-24)8-12-4-5-16(15(19)9-12)30(28,29)26(2)3;/h4-6,9H,7-8,10,24H2,1-3H3;1H.
What are the key properties of 4-[[1-(4-amino-2-fluorobut-2-enyl)-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-2-chloro-N,N-dimethylbenzenesulfonamide;hydrochloride?
4-[[1-(4-amino-2-fluorobut-2-enyl)-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-2-chloro-N,N-dimethylbenzenesulfonamide;hydrochloride has a molecular weight of 505.37 g/mol, XLogP of 3.94, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(4-amino-2-fluorobut-2-enyl)-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-2-chloro-N,N-dimethylbenzenesulfonamide;hydrochloride is sourced from PubChem (CID 135319322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).