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

C16H21Cl2FN4O2S — CID 135318945

IUPAC3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-chloro-5-methylpyrazol-4-yl]-N,N-dimethylbenzenesulfonamide;hydrochloride
SMILESCc1c(-c2cccc(S(=O)(=O)N(C)C)c2)c(Cl)nn1C/C(F)=C/CN.Cl
InChIInChI=1S/C16H20ClFN4O2S.ClH/c1-11-15(16(17)20-22(11)10-13(18)7-8-19)12-5-4-6-14(9-12)25(23,24)21(2)3;/h4-7,9H,8,10,19H2,1-3H3;1H/b13-7-;
InChIKeyQNJHOADWJMYEGT-QCCGTXRUSA-N
MW423.34 g/mol
LogP3.00
Rot. Bonds6

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

3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-chloro-5-methylpyrazol-4-yl]-N,N-dimethylbenzenesulfonamide;hydrochloride (PubChem CID 135318945) has the molecular formula C16H21Cl2FN4O2S and a molecular weight of 423.34 g/mol. Its IUPAC name is 3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-chloro-5-methylpyrazol-4-yl]-N,N-dimethylbenzenesulfonamide;hydrochloride.

Molecular Properties

Compound Name3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-chloro-5-methylpyrazol-4-yl]-N,N-dimethylbenzenesulfonamide;hydrochloride
PubChem CID135318945
Molecular FormulaC16H21Cl2FN4O2S
Molecular Weight423.34 g/mol
Exact Mass422.07
IUPAC Name3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-chloro-5-methylpyrazol-4-yl]-N,N-dimethylbenzenesulfonamide;hydrochloride
SMILESCc1c(-c2cccc(S(=O)(=O)N(C)C)c2)c(Cl)nn1C/C(F)=C/CN.Cl
InChIInChI=1S/C16H20ClFN4O2S.ClH/c1-11-15(16(17)20-22(11)10-13(18)7-8-19)12-5-4-6-14(9-12)25(23,24)21(2)3;/h4-7,9H,8,10,19H2,1-3H3;1H/b13-7-;
InChIKeyQNJHOADWJMYEGT-QCCGTXRUSA-N
XLogP3.00
TPSA81.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.34
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(Z)-4-[3-chloro-4-[3-(dimethylaminosulfanyl)phenyl]-5-methylpyrazol-1-yl]-3-fluorobut-2-en-1-amine
CID 142417323
1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[3-(dimethylsulfamoyl)phenyl]-N,N,2-trimethylindole-5-sulfonamide;hydrochloride
CID 155166138
3-[1-(4-amino-2-fluorobut-2-enyl)-2-methylpyrrolo[2,3-c]pyridin-3-yl]-N,N-dimethylbenzenesulfonamide
CID 137459873
3-[1-(4-amino-2-fluorobut-2-enyl)-2-chloropyrrolo[3,2-b]pyridin-3-yl]-N,N-dimethylbenzenesulfonamide
CID 137459887
3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-5-cyano-2-methylindol-3-yl]-N,N-dimethylbenzenesulfonamide;hydrochloride
CID 130302581
4-[[1-(4-amino-2-fluorobut-2-enyl)-3,5-dimethylpyrazol-4-yl]methyl]-N,N-dimethylbenzenesulfonamide;hydrochloride
CID 135318972
3-[1-(4-amino-2-fluorobut-2-enyl)-2-methyl-5-(2H-tetrazol-5-yl)indol-3-yl]-N,N-dimethylbenzenesulfonamide
CID 137459856
3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-2-methyl-5-(1,2,4-oxadiazol-3-yl)indol-3-yl]-N,N-dimethylbenzenesulfonamide
CID 130302689
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]-3,5-dimethylpyrazol-4-yl]methyl]-2-chloro-N,N-dimethylbenzenesulfonamide;hydrochloride
CID 135319124
5-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-6-chloro-2-methylindol-3-yl]-N,N-dimethylpyridine-3-sulfonamide;dihydrochloride
CID 130302613
3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-6-cyanobenzimidazol-4-yl]-N,N-dimethylbenzenesulfonamide;hydrochloride
CID 171773874

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-chloro-5-methylpyrazol-4-yl]-N,N-dimethylbenzenesulfonamide;hydrochloride?
The IUPAC name of 3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-chloro-5-methylpyrazol-4-yl]-N,N-dimethylbenzenesulfonamide;hydrochloride (CID 135318945) is 3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-chloro-5-methylpyrazol-4-yl]-N,N-dimethylbenzenesulfonamide;hydrochloride.
What is the SMILES notation for 3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-chloro-5-methylpyrazol-4-yl]-N,N-dimethylbenzenesulfonamide;hydrochloride?
The canonical SMILES for 3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-chloro-5-methylpyrazol-4-yl]-N,N-dimethylbenzenesulfonamide;hydrochloride is Cc1c(-c2cccc(S(=O)(=O)N(C)C)c2)c(Cl)nn1C/C(F)=C/CN.Cl.
What is the InChIKey of 3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-chloro-5-methylpyrazol-4-yl]-N,N-dimethylbenzenesulfonamide;hydrochloride?
The InChIKey is QNJHOADWJMYEGT-QCCGTXRUSA-N. The full InChI is InChI=1S/C16H20ClFN4O2S.ClH/c1-11-15(16(17)20-22(11)10-13(18)7-8-19)12-5-4-6-14(9-12)25(23,24)21(2)3;/h4-7,9H,8,10,19H2,1-3H3;1H/b13-7-;.
What are the key properties of 3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-chloro-5-methylpyrazol-4-yl]-N,N-dimethylbenzenesulfonamide;hydrochloride?
3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-chloro-5-methylpyrazol-4-yl]-N,N-dimethylbenzenesulfonamide;hydrochloride has a molecular weight of 423.34 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-chloro-5-methylpyrazol-4-yl]-N,N-dimethylbenzenesulfonamide;hydrochloride is sourced from PubChem (CID 135318945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).