tert-butyl N-[(Z)-4-[4-[[4-(dimethylsulfamoyl)-3-methylphenyl]methyl]-5-(1-hydroxyethyl)-3-methylpyrazol-1-yl]-3-fluorobut-2-enyl]carbamate

C25H37FN4O5S — CID 142417331

IUPACtert-butyl N-[(Z)-4-[4-[[4-(dimethylsulfamoyl)-3-methylphenyl]methyl]-5-(1-hydroxyethyl)-3-methylpyrazol-1-yl]-3-fluorobut-2-enyl]carbamate
SMILESCc1cc(Cc2c(C)nn(C/C(F)=C/CNC(=O)OC(C)(C)C)c2C(C)O)ccc1S(=O)(=O)N(C)C
InChIInChI=1S/C25H37FN4O5S/c1-16-13-19(9-10-22(16)36(33,34)29(7)8)14-21-17(2)28-30(23(21)18(3)31)15-20(26)11-12-27-24(32)35-25(4,5)6/h9-11,13,18,31H,12,14-15H2,1-8H3,(H,27,32)/b20-11-
InChIKeyHDRZWKBNYZKKJA-JAIQZWGSSA-N
MW524.66 g/mol
LogP3.77
Rot. Bonds9

About tert-butyl N-[(Z)-4-[4-[[4-(dimethylsulfamoyl)-3-methylphenyl]methyl]-5-(1-hydroxyethyl)-3-methylpyrazol-1-yl]-3-fluorobut-2-enyl]carbamate

tert-butyl N-[(Z)-4-[4-[[4-(dimethylsulfamoyl)-3-methylphenyl]methyl]-5-(1-hydroxyethyl)-3-methylpyrazol-1-yl]-3-fluorobut-2-enyl]carbamate (PubChem CID 142417331) has the molecular formula C25H37FN4O5S and a molecular weight of 524.66 g/mol. Its IUPAC name is tert-butyl N-[(Z)-4-[4-[[4-(dimethylsulfamoyl)-3-methylphenyl]methyl]-5-(1-hydroxyethyl)-3-methylpyrazol-1-yl]-3-fluorobut-2-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(Z)-4-[4-[[4-(dimethylsulfamoyl)-3-methylphenyl]methyl]-5-(1-hydroxyethyl)-3-methylpyrazol-1-yl]-3-fluorobut-2-enyl]carbamate
PubChem CID142417331
Molecular FormulaC25H37FN4O5S
Molecular Weight524.66 g/mol
Exact Mass524.25
IUPAC Nametert-butyl N-[(Z)-4-[4-[[4-(dimethylsulfamoyl)-3-methylphenyl]methyl]-5-(1-hydroxyethyl)-3-methylpyrazol-1-yl]-3-fluorobut-2-enyl]carbamate
SMILESCc1cc(Cc2c(C)nn(C/C(F)=C/CNC(=O)OC(C)(C)C)c2C(C)O)ccc1S(=O)(=O)N(C)C
InChIInChI=1S/C25H37FN4O5S/c1-16-13-19(9-10-22(16)36(33,34)29(7)8)14-21-17(2)28-30(23(21)18(3)31)15-20(26)11-12-27-24(32)35-25(4,5)6/h9-11,13,18,31H,12,14-15H2,1-8H3,(H,27,32)/b20-11-
InChIKeyHDRZWKBNYZKKJA-JAIQZWGSSA-N
XLogP3.77
TPSA113.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.66
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(Z)-4-[4-[[4-(dimethylsulfamoyl)-3-methylphenyl]methyl]-5-(1-hydroxyethyl)-3-methylpyrazol-1-yl]-3-fluorobut-2-enyl]carbamate?
The IUPAC name of tert-butyl N-[(Z)-4-[4-[[4-(dimethylsulfamoyl)-3-methylphenyl]methyl]-5-(1-hydroxyethyl)-3-methylpyrazol-1-yl]-3-fluorobut-2-enyl]carbamate (CID 142417331) is tert-butyl N-[(Z)-4-[4-[[4-(dimethylsulfamoyl)-3-methylphenyl]methyl]-5-(1-hydroxyethyl)-3-methylpyrazol-1-yl]-3-fluorobut-2-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[(Z)-4-[4-[[4-(dimethylsulfamoyl)-3-methylphenyl]methyl]-5-(1-hydroxyethyl)-3-methylpyrazol-1-yl]-3-fluorobut-2-enyl]carbamate?
The canonical SMILES for tert-butyl N-[(Z)-4-[4-[[4-(dimethylsulfamoyl)-3-methylphenyl]methyl]-5-(1-hydroxyethyl)-3-methylpyrazol-1-yl]-3-fluorobut-2-enyl]carbamate is Cc1cc(Cc2c(C)nn(C/C(F)=C/CNC(=O)OC(C)(C)C)c2C(C)O)ccc1S(=O)(=O)N(C)C.
What is the InChIKey of tert-butyl N-[(Z)-4-[4-[[4-(dimethylsulfamoyl)-3-methylphenyl]methyl]-5-(1-hydroxyethyl)-3-methylpyrazol-1-yl]-3-fluorobut-2-enyl]carbamate?
The InChIKey is HDRZWKBNYZKKJA-JAIQZWGSSA-N. The full InChI is InChI=1S/C25H37FN4O5S/c1-16-13-19(9-10-22(16)36(33,34)29(7)8)14-21-17(2)28-30(23(21)18(3)31)15-20(26)11-12-27-24(32)35-25(4,5)6/h9-11,13,18,31H,12,14-15H2,1-8H3,(H,27,32)/b20-11-.
What are the key properties of tert-butyl N-[(Z)-4-[4-[[4-(dimethylsulfamoyl)-3-methylphenyl]methyl]-5-(1-hydroxyethyl)-3-methylpyrazol-1-yl]-3-fluorobut-2-enyl]carbamate?
tert-butyl N-[(Z)-4-[4-[[4-(dimethylsulfamoyl)-3-methylphenyl]methyl]-5-(1-hydroxyethyl)-3-methylpyrazol-1-yl]-3-fluorobut-2-enyl]carbamate has a molecular weight of 524.66 g/mol, XLogP of 3.77, 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-[[4-(dimethylsulfamoyl)-3-methylphenyl]methyl]-5-(1-hydroxyethyl)-3-methylpyrazol-1-yl]-3-fluorobut-2-enyl]carbamate is sourced from PubChem (CID 142417331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).