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

C17H19BrFNO4S2 — CID 68883585

IUPACtert-butyl N-[[4-bromo-5-(3-fluorophenyl)sulfonylthiophen-2-yl]methyl]-N-methylcarbamate
SMILESCN(Cc1cc(Br)c(S(=O)(=O)c2cccc(F)c2)s1)C(=O)OC(C)(C)C
InChIInChI=1S/C17H19BrFNO4S2/c1-17(2,3)24-16(21)20(4)10-12-9-14(18)15(25-12)26(22,23)13-7-5-6-11(19)8-13/h5-9H,10H2,1-4H3
InChIKeyBQICBTXATYVFIN-UHFFFAOYSA-N
MW464.38 g/mol
LogP4.85
Rot. Bonds4

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

tert-butyl N-[[4-bromo-5-(3-fluorophenyl)sulfonylthiophen-2-yl]methyl]-N-methylcarbamate (PubChem CID 68883585) has the molecular formula C17H19BrFNO4S2 and a molecular weight of 464.38 g/mol. Its IUPAC name is tert-butyl N-[[4-bromo-5-(3-fluorophenyl)sulfonylthiophen-2-yl]methyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-bromo-5-(3-fluorophenyl)sulfonylthiophen-2-yl]methyl]-N-methylcarbamate
PubChem CID68883585
Molecular FormulaC17H19BrFNO4S2
Molecular Weight464.38 g/mol
Exact Mass462.99
IUPAC Nametert-butyl N-[[4-bromo-5-(3-fluorophenyl)sulfonylthiophen-2-yl]methyl]-N-methylcarbamate
SMILESCN(Cc1cc(Br)c(S(=O)(=O)c2cccc(F)c2)s1)C(=O)OC(C)(C)C
InChIInChI=1S/C17H19BrFNO4S2/c1-17(2,3)24-16(21)20(4)10-12-9-14(18)15(25-12)26(22,23)13-7-5-6-11(19)8-13/h5-9H,10H2,1-4H3
InChIKeyBQICBTXATYVFIN-UHFFFAOYSA-N
XLogP4.85
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.38
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-bromo-5-(3-fluorophenyl)sulfonylthiophen-2-yl]methyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[[4-bromo-5-(3-fluorophenyl)sulfonylthiophen-2-yl]methyl]-N-methylcarbamate (CID 68883585) is tert-butyl N-[[4-bromo-5-(3-fluorophenyl)sulfonylthiophen-2-yl]methyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[[4-bromo-5-(3-fluorophenyl)sulfonylthiophen-2-yl]methyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[[4-bromo-5-(3-fluorophenyl)sulfonylthiophen-2-yl]methyl]-N-methylcarbamate is CN(Cc1cc(Br)c(S(=O)(=O)c2cccc(F)c2)s1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[4-bromo-5-(3-fluorophenyl)sulfonylthiophen-2-yl]methyl]-N-methylcarbamate?
The InChIKey is BQICBTXATYVFIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrFNO4S2/c1-17(2,3)24-16(21)20(4)10-12-9-14(18)15(25-12)26(22,23)13-7-5-6-11(19)8-13/h5-9H,10H2,1-4H3.
What are the key properties of tert-butyl N-[[4-bromo-5-(3-fluorophenyl)sulfonylthiophen-2-yl]methyl]-N-methylcarbamate?
tert-butyl N-[[4-bromo-5-(3-fluorophenyl)sulfonylthiophen-2-yl]methyl]-N-methylcarbamate has a molecular weight of 464.38 g/mol, XLogP of 4.85, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-bromo-5-(3-fluorophenyl)sulfonylthiophen-2-yl]methyl]-N-methylcarbamate is sourced from PubChem (CID 68883585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).