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

C24H34ClFN4O5S — CID 142417303

IUPACtert-butyl N-[(Z)-4-[4-[[3-chloro-4-(dimethylsulfamoyl)phenyl]methyl]-5-[(1R)-1-hydroxyethyl]-3-methylpyrazol-1-yl]-3-fluorobut-2-enyl]carbamate
SMILESCc1nn(C/C(F)=C/CNC(=O)OC(C)(C)C)c([C@@H](C)O)c1Cc1ccc(S(=O)(=O)N(C)C)c(Cl)c1
InChIInChI=1S/C24H34ClFN4O5S/c1-15-19(12-17-8-9-21(20(25)13-17)36(33,34)29(6)7)22(16(2)31)30(28-15)14-18(26)10-11-27-23(32)35-24(3,4)5/h8-10,13,16,31H,11-12,14H2,1-7H3,(H,27,32)/b18-10-/t16-/m1/s1
InChIKeyWCHREEGPXMRUMT-LTKMBJGESA-N
MW545.08 g/mol
LogP4.12
Rot. Bonds9

About 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

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 (PubChem CID 142417303) has the molecular formula C24H34ClFN4O5S and a molecular weight of 545.08 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-butyl N-[(Z)-4-[4-[[3-chloro-4-(dimethylsulfamoyl)phenyl]methyl]-5-[(1R)-1-hydroxyethyl]-3-methylpyrazol-1-yl]-3-fluorobut-2-enyl]carbamate
PubChem CID142417303
Molecular FormulaC24H34ClFN4O5S
Molecular Weight545.08 g/mol
Exact Mass544.19
IUPAC Nametert-butyl N-[(Z)-4-[4-[[3-chloro-4-(dimethylsulfamoyl)phenyl]methyl]-5-[(1R)-1-hydroxyethyl]-3-methylpyrazol-1-yl]-3-fluorobut-2-enyl]carbamate
SMILESCc1nn(C/C(F)=C/CNC(=O)OC(C)(C)C)c([C@@H](C)O)c1Cc1ccc(S(=O)(=O)N(C)C)c(Cl)c1
InChIInChI=1S/C24H34ClFN4O5S/c1-15-19(12-17-8-9-21(20(25)13-17)36(33,34)29(6)7)22(16(2)31)30(28-15)14-18(26)10-11-27-23(32)35-24(3,4)5/h8-10,13,16,31H,11-12,14H2,1-7H3,(H,27,32)/b18-10-/t16-/m1/s1
InChIKeyWCHREEGPXMRUMT-LTKMBJGESA-N
XLogP4.12
TPSA113.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.08
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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-[(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-(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
[(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
4-[[1-(4-amino-2-fluorobut-2-enyl)-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-2-chloro-N,N-dimethylbenzenesulfonamide;hydrochloride
CID 135319322
(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
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
tert-butyl N-[(Z)-4-[3-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-(2-hydroxypropan-2-yl)pyrrolo[3,2-b]pyridin-1-yl]-3-fluorobut-2-enyl]carbamate
CID 130336126

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nn(C/C(F)=C/CNC(=O)OC(C)(C)C)c([C@@H](C)O)c1Cc1ccc(S(=O)(=O)N(C)C)c(Cl)c1.
What is the InChIKey of 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?
The InChIKey is WCHREEGPXMRUMT-LTKMBJGESA-N. The full InChI is InChI=1S/C24H34ClFN4O5S/c1-15-19(12-17-8-9-21(20(25)13-17)36(33,34)29(6)7)22(16(2)31)30(28-15)14-18(26)10-11-27-23(32)35-24(3,4)5/h8-10,13,16,31H,11-12,14H2,1-7H3,(H,27,32)/b18-10-/t16-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 545.08 g/mol, XLogP of 4.12, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 142417303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).