tert-butyl N-[[5-(3-bromo-4-fluorophenyl)sulfonylthiophen-2-yl]methyl]carbamate

C16H17BrFNO4S2 — CID 130358021

IUPACtert-butyl N-[[5-(3-bromo-4-fluorophenyl)sulfonylthiophen-2-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc(S(=O)(=O)c2ccc(F)c(Br)c2)s1
InChIInChI=1S/C16H17BrFNO4S2/c1-16(2,3)23-15(20)19-9-10-4-7-14(24-10)25(21,22)11-5-6-13(18)12(17)8-11/h4-8H,9H2,1-3H3,(H,19,20)
InChIKeyCZYANUVIXDGWJK-UHFFFAOYSA-N
MW450.35 g/mol
LogP4.51
Rot. Bonds4

About tert-butyl N-[[5-(3-bromo-4-fluorophenyl)sulfonylthiophen-2-yl]methyl]carbamate

tert-butyl N-[[5-(3-bromo-4-fluorophenyl)sulfonylthiophen-2-yl]methyl]carbamate (PubChem CID 130358021) has the molecular formula C16H17BrFNO4S2 and a molecular weight of 450.35 g/mol. Its IUPAC name is tert-butyl N-[[5-(3-bromo-4-fluorophenyl)sulfonylthiophen-2-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[5-(3-bromo-4-fluorophenyl)sulfonylthiophen-2-yl]methyl]carbamate
PubChem CID130358021
Molecular FormulaC16H17BrFNO4S2
Molecular Weight450.35 g/mol
Exact Mass448.98
IUPAC Nametert-butyl N-[[5-(3-bromo-4-fluorophenyl)sulfonylthiophen-2-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc(S(=O)(=O)c2ccc(F)c(Br)c2)s1
InChIInChI=1S/C16H17BrFNO4S2/c1-16(2,3)23-15(20)19-9-10-4-7-14(24-10)25(21,22)11-5-6-13(18)12(17)8-11/h4-8H,9H2,1-3H3,(H,19,20)
InChIKeyCZYANUVIXDGWJK-UHFFFAOYSA-N
XLogP4.51
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.35
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[5-(3-bromo-4-fluorophenyl)sulfonylthiophen-2-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[5-(3-bromo-4-fluorophenyl)sulfonylthiophen-2-yl]methyl]carbamate (CID 130358021) is tert-butyl N-[[5-(3-bromo-4-fluorophenyl)sulfonylthiophen-2-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[5-(3-bromo-4-fluorophenyl)sulfonylthiophen-2-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[5-(3-bromo-4-fluorophenyl)sulfonylthiophen-2-yl]methyl]carbamate is CC(C)(C)OC(=O)NCc1ccc(S(=O)(=O)c2ccc(F)c(Br)c2)s1.
What is the InChIKey of tert-butyl N-[[5-(3-bromo-4-fluorophenyl)sulfonylthiophen-2-yl]methyl]carbamate?
The InChIKey is CZYANUVIXDGWJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrFNO4S2/c1-16(2,3)23-15(20)19-9-10-4-7-14(24-10)25(21,22)11-5-6-13(18)12(17)8-11/h4-8H,9H2,1-3H3,(H,19,20).
What are the key properties of tert-butyl N-[[5-(3-bromo-4-fluorophenyl)sulfonylthiophen-2-yl]methyl]carbamate?
tert-butyl N-[[5-(3-bromo-4-fluorophenyl)sulfonylthiophen-2-yl]methyl]carbamate has a molecular weight of 450.35 g/mol, XLogP of 4.51, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[5-(3-bromo-4-fluorophenyl)sulfonylthiophen-2-yl]methyl]carbamate is sourced from PubChem (CID 130358021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).