[(Z)-4-[4-[[4-(dimethylsulfamoyl)phenyl]methyl]-5-ethoxycarbonyl-3-methylpyrazol-1-yl]-3-fluorobut-2-enyl]azanium

C20H28FN4O4S+ — CID 142417294

IUPAC[(Z)-4-[4-[[4-(dimethylsulfamoyl)phenyl]methyl]-5-ethoxycarbonyl-3-methylpyrazol-1-yl]-3-fluorobut-2-enyl]azanium
SMILESCCOC(=O)c1c(Cc2ccc(S(=O)(=O)N(C)C)cc2)c(C)nn1C/C(F)=C/C[NH3+]
InChIInChI=1S/C20H27FN4O4S/c1-5-29-20(26)19-18(14(2)23-25(19)13-16(21)10-11-22)12-15-6-8-17(9-7-15)30(27,28)24(3)4/h6-10H,5,11-13,22H2,1-4H3/p+1/b16-10-
InChIKeyJVONTYMCTFOEMP-YBEGLDIGSA-O
MW439.53 g/mol
LogP1.30
Rot. Bonds9

About [(Z)-4-[4-[[4-(dimethylsulfamoyl)phenyl]methyl]-5-ethoxycarbonyl-3-methylpyrazol-1-yl]-3-fluorobut-2-enyl]azanium

[(Z)-4-[4-[[4-(dimethylsulfamoyl)phenyl]methyl]-5-ethoxycarbonyl-3-methylpyrazol-1-yl]-3-fluorobut-2-enyl]azanium (PubChem CID 142417294) has the molecular formula C20H28FN4O4S+ and a molecular weight of 439.53 g/mol. Its IUPAC name is [(Z)-4-[4-[[4-(dimethylsulfamoyl)phenyl]methyl]-5-ethoxycarbonyl-3-methylpyrazol-1-yl]-3-fluorobut-2-enyl]azanium.

Molecular Properties

Compound Name[(Z)-4-[4-[[4-(dimethylsulfamoyl)phenyl]methyl]-5-ethoxycarbonyl-3-methylpyrazol-1-yl]-3-fluorobut-2-enyl]azanium
PubChem CID142417294
Molecular FormulaC20H28FN4O4S+
Molecular Weight439.53 g/mol
Exact Mass439.18
IUPAC Name[(Z)-4-[4-[[4-(dimethylsulfamoyl)phenyl]methyl]-5-ethoxycarbonyl-3-methylpyrazol-1-yl]-3-fluorobut-2-enyl]azanium
SMILESCCOC(=O)c1c(Cc2ccc(S(=O)(=O)N(C)C)cc2)c(C)nn1C/C(F)=C/C[NH3+]
InChIInChI=1S/C20H27FN4O4S/c1-5-29-20(26)19-18(14(2)23-25(19)13-16(21)10-11-22)12-15-6-8-17(9-7-15)30(27,28)24(3)4/h6-10H,5,11-13,22H2,1-4H3/p+1/b16-10-
InChIKeyJVONTYMCTFOEMP-YBEGLDIGSA-O
XLogP1.30
TPSA109.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.53
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(Z)-4-amino-2-fluorobut-2-enyl]-4-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-methylpyrazole-5-carboxylic acid
CID 135318942
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
ethyl 4-[[3-chloro-4-(dimethylaminosulfanyl)phenyl]methyl]-1-[(Z)-2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enyl]-3-methylpyrazole-5-carboxylate
CID 142417326
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-[[4-(dimethylsulfamoyl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]-3-fluorobut-2-enyl]carbamic acid
CID 154031226
[(Z)-4-[3-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-(1-hydroxyethyl)pyrrolo[3,2-b]pyridin-1-yl]-3-fluorobut-2-enyl]azanium
CID 145350192
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]-5-(1-hydroxyethyl)-3-methylpyrazol-4-yl]methyl]-2-chloro-N,N-dimethylbenzenesulfonamide;hydrochloride
CID 135319299
1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-methylindole-5-carboxylic acid
CID 130335759
[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]triazol-4-yl]methyl]-N,N-dimethylbenzenesulfonamide;hydrochloride
CID 155556842

Frequently Asked Questions

What is the IUPAC name of [(Z)-4-[4-[[4-(dimethylsulfamoyl)phenyl]methyl]-5-ethoxycarbonyl-3-methylpyrazol-1-yl]-3-fluorobut-2-enyl]azanium?
The IUPAC name of [(Z)-4-[4-[[4-(dimethylsulfamoyl)phenyl]methyl]-5-ethoxycarbonyl-3-methylpyrazol-1-yl]-3-fluorobut-2-enyl]azanium (CID 142417294) is [(Z)-4-[4-[[4-(dimethylsulfamoyl)phenyl]methyl]-5-ethoxycarbonyl-3-methylpyrazol-1-yl]-3-fluorobut-2-enyl]azanium.
What is the SMILES notation for [(Z)-4-[4-[[4-(dimethylsulfamoyl)phenyl]methyl]-5-ethoxycarbonyl-3-methylpyrazol-1-yl]-3-fluorobut-2-enyl]azanium?
The canonical SMILES for [(Z)-4-[4-[[4-(dimethylsulfamoyl)phenyl]methyl]-5-ethoxycarbonyl-3-methylpyrazol-1-yl]-3-fluorobut-2-enyl]azanium is CCOC(=O)c1c(Cc2ccc(S(=O)(=O)N(C)C)cc2)c(C)nn1C/C(F)=C/C[NH3+].
What is the InChIKey of [(Z)-4-[4-[[4-(dimethylsulfamoyl)phenyl]methyl]-5-ethoxycarbonyl-3-methylpyrazol-1-yl]-3-fluorobut-2-enyl]azanium?
The InChIKey is JVONTYMCTFOEMP-YBEGLDIGSA-O. The full InChI is InChI=1S/C20H27FN4O4S/c1-5-29-20(26)19-18(14(2)23-25(19)13-16(21)10-11-22)12-15-6-8-17(9-7-15)30(27,28)24(3)4/h6-10H,5,11-13,22H2,1-4H3/p+1/b16-10-.
What are the key properties of [(Z)-4-[4-[[4-(dimethylsulfamoyl)phenyl]methyl]-5-ethoxycarbonyl-3-methylpyrazol-1-yl]-3-fluorobut-2-enyl]azanium?
[(Z)-4-[4-[[4-(dimethylsulfamoyl)phenyl]methyl]-5-ethoxycarbonyl-3-methylpyrazol-1-yl]-3-fluorobut-2-enyl]azanium has a molecular weight of 439.53 g/mol, XLogP of 1.30, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-4-[4-[[4-(dimethylsulfamoyl)phenyl]methyl]-5-ethoxycarbonyl-3-methylpyrazol-1-yl]-3-fluorobut-2-enyl]azanium is sourced from PubChem (CID 142417294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).