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

C16H20ClFN4O2S — CID 135318444

IUPAC4-[[1-(4-amino-2-fluorobut-2-enyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-chlorobenzenesulfonamide
SMILESCc1nn(CC(F)=CCN)c(C)c1Cc1ccc(S(N)(=O)=O)c(Cl)c1
InChIInChI=1S/C16H20ClFN4O2S/c1-10-14(11(2)22(21-10)9-13(18)5-6-19)7-12-3-4-16(15(17)8-12)25(20,23)24/h3-5,8H,6-7,9,19H2,1-2H3,(H2,20,23,24)
InChIKeyOBXSZZOBBSJEAL-UHFFFAOYSA-N
MW386.88 g/mol
LogP2.20
Rot. Bonds6

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

4-[[1-(4-amino-2-fluorobut-2-enyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-chlorobenzenesulfonamide (PubChem CID 135318444) has the molecular formula C16H20ClFN4O2S and a molecular weight of 386.88 g/mol. Its IUPAC name is 4-[[1-(4-amino-2-fluorobut-2-enyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-chlorobenzenesulfonamide.

Molecular Properties

Compound Name4-[[1-(4-amino-2-fluorobut-2-enyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-chlorobenzenesulfonamide
PubChem CID135318444
Molecular FormulaC16H20ClFN4O2S
Molecular Weight386.88 g/mol
Exact Mass386.10
IUPAC Name4-[[1-(4-amino-2-fluorobut-2-enyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-chlorobenzenesulfonamide
SMILESCc1nn(CC(F)=CCN)c(C)c1Cc1ccc(S(N)(=O)=O)c(Cl)c1
InChIInChI=1S/C16H20ClFN4O2S/c1-10-14(11(2)22(21-10)9-13(18)5-6-19)7-12-3-4-16(15(17)8-12)25(20,23)24/h3-5,8H,6-7,9,19H2,1-2H3,(H2,20,23,24)
InChIKeyOBXSZZOBBSJEAL-UHFFFAOYSA-N
XLogP2.20
TPSA104.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.88
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(Z)-4-[4-[(3-chloro-4-methylsulfonylphenyl)methyl]-3,5-dimethylpyrazol-1-yl]-3-fluorobut-2-en-1-amine
CID 135318457
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-amino-2-fluorobut-2-enyl)-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-2-chloro-N,N-dimethylbenzenesulfonamide;hydrochloride
CID 135319322
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
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]-N-propan-2-ylbenzenesulfonamide;hydrochloride
CID 146422142
4-[[4-[(Z)-4-amino-2-fluorobut-2-enyl]-3,5-dimethylpyrazol-1-yl]methyl]-2-chloro-N,N-dimethylbenzenesulfonamide;hydrochloride
CID 146422126
(Z)-4-[5-chloro-4-[[3-chloro-4-(dimethylaminosulfanyl)phenyl]methyl]-3-methylpyrazol-1-yl]-3-fluorobut-2-en-1-amine
CID 142417250
(Z)-4-[3,5-dimethyl-4-[(4-methylsulfonylcyclohexa-1,2,3,5-tetraen-1-yl)methyl]pyrazol-1-yl]-3-fluorobut-2-en-1-amine
CID 142417275
1-[(Z)-4-amino-2-fluorobut-2-enyl]-4-[[4-(dimethylsulfamoyl)phenyl]methyl]-5-methylpyrazole-3-carboxylic acid;hydrochloride
CID 135318433
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-(4-amino-2-fluorobut-2-enyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-chlorobenzenesulfonamide?
The IUPAC name of 4-[[1-(4-amino-2-fluorobut-2-enyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-chlorobenzenesulfonamide (CID 135318444) is 4-[[1-(4-amino-2-fluorobut-2-enyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-chlorobenzenesulfonamide.
What is the SMILES notation for 4-[[1-(4-amino-2-fluorobut-2-enyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-chlorobenzenesulfonamide?
The canonical SMILES for 4-[[1-(4-amino-2-fluorobut-2-enyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-chlorobenzenesulfonamide is Cc1nn(CC(F)=CCN)c(C)c1Cc1ccc(S(N)(=O)=O)c(Cl)c1.
What is the InChIKey of 4-[[1-(4-amino-2-fluorobut-2-enyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-chlorobenzenesulfonamide?
The InChIKey is OBXSZZOBBSJEAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClFN4O2S/c1-10-14(11(2)22(21-10)9-13(18)5-6-19)7-12-3-4-16(15(17)8-12)25(20,23)24/h3-5,8H,6-7,9,19H2,1-2H3,(H2,20,23,24).
What are the key properties of 4-[[1-(4-amino-2-fluorobut-2-enyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-chlorobenzenesulfonamide?
4-[[1-(4-amino-2-fluorobut-2-enyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-chlorobenzenesulfonamide has a molecular weight of 386.88 g/mol, XLogP of 2.20, 6 rotatable bonds, 2 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)-3,5-dimethylpyrazol-4-yl]methyl]-2-chlorobenzenesulfonamide is sourced from PubChem (CID 135318444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).