tert-butyl N-(4-bromo-3-fluorophenyl)sulfonyl-N-(1,3-thiazol-2-yl)carbamate

C14H14BrFN2O4S2 — CID 118522214

IUPACtert-butyl N-(4-bromo-3-fluorophenyl)sulfonyl-N-(1,3-thiazol-2-yl)carbamate
SMILESCC(C)(C)OC(=O)N(c1nccs1)S(=O)(=O)c1ccc(Br)c(F)c1
InChIInChI=1S/C14H14BrFN2O4S2/c1-14(2,3)22-13(19)18(12-17-6-7-23-12)24(20,21)9-4-5-10(15)11(16)8-9/h4-8H,1-3H3
InChIKeyVJYRDEAZQNYGCA-UHFFFAOYSA-N
MW437.31 g/mol
LogP4.18
Rot. Bonds3

About tert-butyl N-(4-bromo-3-fluorophenyl)sulfonyl-N-(1,3-thiazol-2-yl)carbamate

tert-butyl N-(4-bromo-3-fluorophenyl)sulfonyl-N-(1,3-thiazol-2-yl)carbamate (PubChem CID 118522214) has the molecular formula C14H14BrFN2O4S2 and a molecular weight of 437.31 g/mol. Its IUPAC name is tert-butyl N-(4-bromo-3-fluorophenyl)sulfonyl-N-(1,3-thiazol-2-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(4-bromo-3-fluorophenyl)sulfonyl-N-(1,3-thiazol-2-yl)carbamate
PubChem CID118522214
Molecular FormulaC14H14BrFN2O4S2
Molecular Weight437.31 g/mol
Exact Mass435.96
IUPAC Nametert-butyl N-(4-bromo-3-fluorophenyl)sulfonyl-N-(1,3-thiazol-2-yl)carbamate
SMILESCC(C)(C)OC(=O)N(c1nccs1)S(=O)(=O)c1ccc(Br)c(F)c1
InChIInChI=1S/C14H14BrFN2O4S2/c1-14(2,3)22-13(19)18(12-17-6-7-23-12)24(20,21)9-4-5-10(15)11(16)8-9/h4-8H,1-3H3
InChIKeyVJYRDEAZQNYGCA-UHFFFAOYSA-N
XLogP4.18
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.31
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(4-bromo-3-fluorophenyl)sulfonyl-N-(1,3-thiazol-2-yl)carbamate?
The IUPAC name of tert-butyl N-(4-bromo-3-fluorophenyl)sulfonyl-N-(1,3-thiazol-2-yl)carbamate (CID 118522214) is tert-butyl N-(4-bromo-3-fluorophenyl)sulfonyl-N-(1,3-thiazol-2-yl)carbamate.
What is the SMILES notation for tert-butyl N-(4-bromo-3-fluorophenyl)sulfonyl-N-(1,3-thiazol-2-yl)carbamate?
The canonical SMILES for tert-butyl N-(4-bromo-3-fluorophenyl)sulfonyl-N-(1,3-thiazol-2-yl)carbamate is CC(C)(C)OC(=O)N(c1nccs1)S(=O)(=O)c1ccc(Br)c(F)c1.
What is the InChIKey of tert-butyl N-(4-bromo-3-fluorophenyl)sulfonyl-N-(1,3-thiazol-2-yl)carbamate?
The InChIKey is VJYRDEAZQNYGCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrFN2O4S2/c1-14(2,3)22-13(19)18(12-17-6-7-23-12)24(20,21)9-4-5-10(15)11(16)8-9/h4-8H,1-3H3.
What are the key properties of tert-butyl N-(4-bromo-3-fluorophenyl)sulfonyl-N-(1,3-thiazol-2-yl)carbamate?
tert-butyl N-(4-bromo-3-fluorophenyl)sulfonyl-N-(1,3-thiazol-2-yl)carbamate has a molecular weight of 437.31 g/mol, XLogP of 4.18, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(4-bromo-3-fluorophenyl)sulfonyl-N-(1,3-thiazol-2-yl)carbamate is sourced from PubChem (CID 118522214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).