4-[[3-chloro-4-(dimethylsulfamoyl)phenyl]methyl]-1-[2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enyl]-3-methylpyrazole-5-carboxylic acid

C23H30ClFN4O6S — CID 135318462

IUPAC4-[[3-chloro-4-(dimethylsulfamoyl)phenyl]methyl]-1-[2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enyl]-3-methylpyrazole-5-carboxylic acid
SMILESCc1nn(CC(F)=CCNC(=O)OC(C)(C)C)c(C(=O)O)c1Cc1ccc(S(=O)(=O)N(C)C)c(Cl)c1
InChIInChI=1S/C23H30ClFN4O6S/c1-14-17(11-15-7-8-19(18(24)12-15)36(33,34)28(5)6)20(21(30)31)29(27-14)13-16(25)9-10-26-22(32)35-23(2,3)4/h7-9,12H,10-11,13H2,1-6H3,(H,26,32)(H,30,31)
InChIKeyJRIWIKCMLSLFSF-UHFFFAOYSA-N
MW545.03 g/mol
LogP3.76
Rot. Bonds9

About 4-[[3-chloro-4-(dimethylsulfamoyl)phenyl]methyl]-1-[2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enyl]-3-methylpyrazole-5-carboxylic acid

4-[[3-chloro-4-(dimethylsulfamoyl)phenyl]methyl]-1-[2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enyl]-3-methylpyrazole-5-carboxylic acid (PubChem CID 135318462) has the molecular formula C23H30ClFN4O6S and a molecular weight of 545.03 g/mol. Its IUPAC name is 4-[[3-chloro-4-(dimethylsulfamoyl)phenyl]methyl]-1-[2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enyl]-3-methylpyrazole-5-carboxylic acid.

Molecular Properties

Compound Name4-[[3-chloro-4-(dimethylsulfamoyl)phenyl]methyl]-1-[2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enyl]-3-methylpyrazole-5-carboxylic acid
PubChem CID135318462
Molecular FormulaC23H30ClFN4O6S
Molecular Weight545.03 g/mol
Exact Mass544.16
IUPAC Name4-[[3-chloro-4-(dimethylsulfamoyl)phenyl]methyl]-1-[2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enyl]-3-methylpyrazole-5-carboxylic acid
SMILESCc1nn(CC(F)=CCNC(=O)OC(C)(C)C)c(C(=O)O)c1Cc1ccc(S(=O)(=O)N(C)C)c(Cl)c1
InChIInChI=1S/C23H30ClFN4O6S/c1-14-17(11-15-7-8-19(18(24)12-15)36(33,34)28(5)6)20(21(30)31)29(27-14)13-16(25)9-10-26-22(32)35-23(2,3)4/h7-9,12H,10-11,13H2,1-6H3,(H,26,32)(H,30,31)
InChIKeyJRIWIKCMLSLFSF-UHFFFAOYSA-N
XLogP3.76
TPSA130.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.03
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl N-[(Z)-4-[4-[[3-chloro-4-(dimethylsulfamoyl)phenyl]methyl]-5-[(1R)-1-hydroxyethyl]-3-methylpyrazol-1-yl]-3-fluorobut-2-enyl]carbamate
CID 142417303
[(Z)-4-[4-[[3-chloro-4-(dimethylsulfamoyl)phenyl]methyl]-5-(methoxymethyl)-3-methylpyrazol-1-yl]-3-fluorobut-2-enyl]carbamic acid
CID 135319210
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
tert-butyl N-[(Z)-4-[5-(tert-butylcarbamoyl)-4-[4-chloro-3-(dimethylsulfamoyl)phenyl]-3-methylpyrazol-1-yl]-3-fluorobut-2-enyl]carbamate
CID 146437481
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
(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
[(Z)-4-[4-[[4-(dimethylsulfamoyl)phenyl]methyl]-5-ethoxycarbonyl-3-methylpyrazol-1-yl]-3-fluorobut-2-enyl]azanium
CID 142417294
[(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
tert-butyl N-[(Z)-4-[5-(dimethylcarbamoyl)-3-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-methylindol-1-yl]-3-fluorobut-2-enyl]carbamate;3-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-[(Z)-2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enyl]-2-methylindole-5-carboxylic acid
CID 159287197
4-[[4-[(Z)-4-amino-2-fluorobut-2-enyl]-3,5-dimethylpyrazol-1-yl]methyl]-2-chloro-N,N-dimethylbenzenesulfonamide;hydrochloride
CID 146422126

Frequently Asked Questions

What is the IUPAC name of 4-[[3-chloro-4-(dimethylsulfamoyl)phenyl]methyl]-1-[2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enyl]-3-methylpyrazole-5-carboxylic acid?
The IUPAC name of 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) is 4-[[3-chloro-4-(dimethylsulfamoyl)phenyl]methyl]-1-[2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enyl]-3-methylpyrazole-5-carboxylic acid.
What is the SMILES notation for 4-[[3-chloro-4-(dimethylsulfamoyl)phenyl]methyl]-1-[2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enyl]-3-methylpyrazole-5-carboxylic acid?
The canonical SMILES for 4-[[3-chloro-4-(dimethylsulfamoyl)phenyl]methyl]-1-[2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enyl]-3-methylpyrazole-5-carboxylic acid is Cc1nn(CC(F)=CCNC(=O)OC(C)(C)C)c(C(=O)O)c1Cc1ccc(S(=O)(=O)N(C)C)c(Cl)c1.
What is the InChIKey of 4-[[3-chloro-4-(dimethylsulfamoyl)phenyl]methyl]-1-[2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enyl]-3-methylpyrazole-5-carboxylic acid?
The InChIKey is JRIWIKCMLSLFSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30ClFN4O6S/c1-14-17(11-15-7-8-19(18(24)12-15)36(33,34)28(5)6)20(21(30)31)29(27-14)13-16(25)9-10-26-22(32)35-23(2,3)4/h7-9,12H,10-11,13H2,1-6H3,(H,26,32)(H,30,31).
What are the key properties of 4-[[3-chloro-4-(dimethylsulfamoyl)phenyl]methyl]-1-[2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enyl]-3-methylpyrazole-5-carboxylic acid?
4-[[3-chloro-4-(dimethylsulfamoyl)phenyl]methyl]-1-[2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enyl]-3-methylpyrazole-5-carboxylic acid has a molecular weight of 545.03 g/mol, XLogP of 3.76, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-chloro-4-(dimethylsulfamoyl)phenyl]methyl]-1-[2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enyl]-3-methylpyrazole-5-carboxylic acid is sourced from PubChem (CID 135318462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).