tert-butyl N-[(Z)-4-[5-(tert-butylcarbamoyl)-4-[4-chloro-3-(dimethylsulfamoyl)phenyl]-3-methylpyrazol-1-yl]-3-fluorobut-2-enyl]carbamate

C26H37ClFN5O5S — CID 146437481

IUPACtert-butyl N-[(Z)-4-[5-(tert-butylcarbamoyl)-4-[4-chloro-3-(dimethylsulfamoyl)phenyl]-3-methylpyrazol-1-yl]-3-fluorobut-2-enyl]carbamate
SMILESCc1nn(C/C(F)=C/CNC(=O)OC(C)(C)C)c(C(=O)NC(C)(C)C)c1-c1ccc(Cl)c(S(=O)(=O)N(C)C)c1
InChIInChI=1S/C26H37ClFN5O5S/c1-16-21(17-10-11-19(27)20(14-17)39(36,37)32(8)9)22(23(34)30-25(2,3)4)33(31-16)15-18(28)12-13-29-24(35)38-26(5,6)7/h10-12,14H,13,15H2,1-9H3,(H,29,35)(H,30,34)/b18-12-
InChIKeyZHTQOXMKEZYIDX-PDGQHHTCSA-N
MW586.13 g/mol
LogP4.67
Rot. Bonds8

About tert-butyl N-[(Z)-4-[5-(tert-butylcarbamoyl)-4-[4-chloro-3-(dimethylsulfamoyl)phenyl]-3-methylpyrazol-1-yl]-3-fluorobut-2-enyl]carbamate

tert-butyl N-[(Z)-4-[5-(tert-butylcarbamoyl)-4-[4-chloro-3-(dimethylsulfamoyl)phenyl]-3-methylpyrazol-1-yl]-3-fluorobut-2-enyl]carbamate (PubChem CID 146437481) has the molecular formula C26H37ClFN5O5S and a molecular weight of 586.13 g/mol. Its IUPAC name is tert-butyl N-[(Z)-4-[5-(tert-butylcarbamoyl)-4-[4-chloro-3-(dimethylsulfamoyl)phenyl]-3-methylpyrazol-1-yl]-3-fluorobut-2-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(Z)-4-[5-(tert-butylcarbamoyl)-4-[4-chloro-3-(dimethylsulfamoyl)phenyl]-3-methylpyrazol-1-yl]-3-fluorobut-2-enyl]carbamate
PubChem CID146437481
Molecular FormulaC26H37ClFN5O5S
Molecular Weight586.13 g/mol
Exact Mass585.22
IUPAC Nametert-butyl N-[(Z)-4-[5-(tert-butylcarbamoyl)-4-[4-chloro-3-(dimethylsulfamoyl)phenyl]-3-methylpyrazol-1-yl]-3-fluorobut-2-enyl]carbamate
SMILESCc1nn(C/C(F)=C/CNC(=O)OC(C)(C)C)c(C(=O)NC(C)(C)C)c1-c1ccc(Cl)c(S(=O)(=O)N(C)C)c1
InChIInChI=1S/C26H37ClFN5O5S/c1-16-21(17-10-11-19(27)20(14-17)39(36,37)32(8)9)22(23(34)30-25(2,3)4)33(31-16)15-18(28)12-13-29-24(35)38-26(5,6)7/h10-12,14H,13,15H2,1-9H3,(H,29,35)(H,30,34)/b18-12-
InChIKeyZHTQOXMKEZYIDX-PDGQHHTCSA-N
XLogP4.67
TPSA122.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.13
LogP ≤ 54.67
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
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
tert-butyl N-[(Z)-4-[3-[3-(dimethylsulfamoyl)phenyl]-2,5-dimethylpyrrolo[3,2-b]pyridin-1-yl]-3-fluorobut-2-enyl]carbamate
CID 159076426
[(Z)-4-[4-[[3-chloro-4-(dimethylsulfamoyl)phenyl]methyl]-5-(methoxymethyl)-3-methylpyrazol-1-yl]-3-fluorobut-2-enyl]carbamic acid
CID 135319210
tert-butyl N-[(Z)-4-[5-(difluoromethyl)-3-[3-(dimethylsulfamoyl)phenyl]-2-methylindol-1-yl]-3-fluorobut-2-enyl]carbamate
CID 130340951
[4-[1-[[3-chloro-4-(dimethylsulfamoyl)phenyl]methyl]-5-(hydroxymethyl)-3-methylpyrazol-4-yl]-3-fluorobut-2-enyl]carbamic acid
CID 135319053
tert-butyl N-[(Z)-4-[5-amino-3-[3-(dimethylsulfamoyl)phenyl]-2-methylindol-1-yl]-3-fluorobut-2-enyl]carbamate;tert-butyl N-[(Z)-4-[3-[3-(dimethylsulfamoyl)phenyl]-5-(methanesulfonamido)-2-methylindol-1-yl]-3-fluorobut-2-enyl]carbamate
CID 161387903
4-[[1-[(Z)-4-amino-2-fluorobut-2-enyl]-3,5-dimethylpyrazol-4-yl]methyl]-2-chloro-N,N-dimethylbenzenesulfonamide;hydrochloride
CID 135319124
1-[(Z)-2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enyl]-2-methyl-3-[5-[methyl(methylsulfanyl)amino]-3-pyridinyl]indole-5-carboxylic acid
CID 134257634
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
methyl 4-[[4-chloro-3-(dimethylsulfamoyl)benzoyl]amino]-1-ethyl-3-methylpyrazole-5-carboxylate
CID 75398669
N-[4-(tert-butylcarbamoyl)phenyl]-4-chloro-3-(dimethylsulfamoyl)benzamide
CID 38255180

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(Z)-4-[5-(tert-butylcarbamoyl)-4-[4-chloro-3-(dimethylsulfamoyl)phenyl]-3-methylpyrazol-1-yl]-3-fluorobut-2-enyl]carbamate?
The IUPAC name of 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) is tert-butyl N-[(Z)-4-[5-(tert-butylcarbamoyl)-4-[4-chloro-3-(dimethylsulfamoyl)phenyl]-3-methylpyrazol-1-yl]-3-fluorobut-2-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[(Z)-4-[5-(tert-butylcarbamoyl)-4-[4-chloro-3-(dimethylsulfamoyl)phenyl]-3-methylpyrazol-1-yl]-3-fluorobut-2-enyl]carbamate?
The canonical SMILES for tert-butyl N-[(Z)-4-[5-(tert-butylcarbamoyl)-4-[4-chloro-3-(dimethylsulfamoyl)phenyl]-3-methylpyrazol-1-yl]-3-fluorobut-2-enyl]carbamate is Cc1nn(C/C(F)=C/CNC(=O)OC(C)(C)C)c(C(=O)NC(C)(C)C)c1-c1ccc(Cl)c(S(=O)(=O)N(C)C)c1.
What is the InChIKey of tert-butyl N-[(Z)-4-[5-(tert-butylcarbamoyl)-4-[4-chloro-3-(dimethylsulfamoyl)phenyl]-3-methylpyrazol-1-yl]-3-fluorobut-2-enyl]carbamate?
The InChIKey is ZHTQOXMKEZYIDX-PDGQHHTCSA-N. The full InChI is InChI=1S/C26H37ClFN5O5S/c1-16-21(17-10-11-19(27)20(14-17)39(36,37)32(8)9)22(23(34)30-25(2,3)4)33(31-16)15-18(28)12-13-29-24(35)38-26(5,6)7/h10-12,14H,13,15H2,1-9H3,(H,29,35)(H,30,34)/b18-12-.
What are the key properties of tert-butyl N-[(Z)-4-[5-(tert-butylcarbamoyl)-4-[4-chloro-3-(dimethylsulfamoyl)phenyl]-3-methylpyrazol-1-yl]-3-fluorobut-2-enyl]carbamate?
tert-butyl N-[(Z)-4-[5-(tert-butylcarbamoyl)-4-[4-chloro-3-(dimethylsulfamoyl)phenyl]-3-methylpyrazol-1-yl]-3-fluorobut-2-enyl]carbamate has a molecular weight of 586.13 g/mol, XLogP of 4.67, 8 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-[5-(tert-butylcarbamoyl)-4-[4-chloro-3-(dimethylsulfamoyl)phenyl]-3-methylpyrazol-1-yl]-3-fluorobut-2-enyl]carbamate is sourced from PubChem (CID 146437481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).