tert-butyl N-[5-bromo-3-[2-(4-fluorophenyl)ethyl-methylsulfamoyl]thiophen-2-yl]carbamate

C18H22BrFN2O4S2 — CID 69414003

IUPACtert-butyl N-[5-bromo-3-[2-(4-fluorophenyl)ethyl-methylsulfamoyl]thiophen-2-yl]carbamate
SMILESCN(CCc1ccc(F)cc1)S(=O)(=O)c1cc(Br)sc1NC(=O)OC(C)(C)C
InChIInChI=1S/C18H22BrFN2O4S2/c1-18(2,3)26-17(23)21-16-14(11-15(19)27-16)28(24,25)22(4)10-9-12-5-7-13(20)8-6-12/h5-8,11H,9-10H2,1-4H3,(H,21,23)
InChIKeyURGWUDGYWZNMBA-UHFFFAOYSA-N
MW493.42 g/mol
LogP4.86
Rot. Bonds6

About tert-butyl N-[5-bromo-3-[2-(4-fluorophenyl)ethyl-methylsulfamoyl]thiophen-2-yl]carbamate

tert-butyl N-[5-bromo-3-[2-(4-fluorophenyl)ethyl-methylsulfamoyl]thiophen-2-yl]carbamate (PubChem CID 69414003) has the molecular formula C18H22BrFN2O4S2 and a molecular weight of 493.42 g/mol. Its IUPAC name is tert-butyl N-[5-bromo-3-[2-(4-fluorophenyl)ethyl-methylsulfamoyl]thiophen-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-bromo-3-[2-(4-fluorophenyl)ethyl-methylsulfamoyl]thiophen-2-yl]carbamate
PubChem CID69414003
Molecular FormulaC18H22BrFN2O4S2
Molecular Weight493.42 g/mol
Exact Mass492.02
IUPAC Nametert-butyl N-[5-bromo-3-[2-(4-fluorophenyl)ethyl-methylsulfamoyl]thiophen-2-yl]carbamate
SMILESCN(CCc1ccc(F)cc1)S(=O)(=O)c1cc(Br)sc1NC(=O)OC(C)(C)C
InChIInChI=1S/C18H22BrFN2O4S2/c1-18(2,3)26-17(23)21-16-14(11-15(19)27-16)28(24,25)22(4)10-9-12-5-7-13(20)8-6-12/h5-8,11H,9-10H2,1-4H3,(H,21,23)
InChIKeyURGWUDGYWZNMBA-UHFFFAOYSA-N
XLogP4.86
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.42
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[5-acetyl-3-[3-(4-fluorophenyl)propylsulfamoyl]thiophen-2-yl]carbamate
CID 69415747
tert-butyl N-[3-[[2-(4-fluorophenyl)-2-hydroxyethyl]-methylsulfamoyl]thiophen-2-yl]carbamate
CID 69413728
tert-butyl N-[4-[2-(4-fluorophenyl)ethylamino]phenyl]carbamate
CID 112983477
tert-butyl N-[2-[[2-(4-fluorophenyl)acetyl]amino]ethyl]carbamate
CID 71089085
tert-butyl N-[(4-fluorophenyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
CID 86280094
tert-butyl N-(5-bromothieno[3,2-b]thiophen-2-yl)carbamate
CID 59015272
3-amino-N-[2-(4-fluorophenyl)ethyl]-N,3-dimethylbutanamide
CID 115155081
3-methyl-2-[methyl-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethyl]amino]butanoic acid
CID 123377624
5-bromo-N-[2-(4-fluorophenyl)ethyl]-N-methylthiophene-3-carboxamide
CID 86832629
tert-butyl N-[1-amino-4-(4-fluorophenyl)-2-methylbutan-2-yl]carbamate
CID 84730989
3-[methyl-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]amino]propanoic acid
CID 170914560
[3-[2-(4-fluorophenyl)ethyl-methylsulfamoyl]-7-nitroso-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] acetate
CID 91164813

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-bromo-3-[2-(4-fluorophenyl)ethyl-methylsulfamoyl]thiophen-2-yl]carbamate?
The IUPAC name of tert-butyl N-[5-bromo-3-[2-(4-fluorophenyl)ethyl-methylsulfamoyl]thiophen-2-yl]carbamate (CID 69414003) is tert-butyl N-[5-bromo-3-[2-(4-fluorophenyl)ethyl-methylsulfamoyl]thiophen-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[5-bromo-3-[2-(4-fluorophenyl)ethyl-methylsulfamoyl]thiophen-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[5-bromo-3-[2-(4-fluorophenyl)ethyl-methylsulfamoyl]thiophen-2-yl]carbamate is CN(CCc1ccc(F)cc1)S(=O)(=O)c1cc(Br)sc1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[5-bromo-3-[2-(4-fluorophenyl)ethyl-methylsulfamoyl]thiophen-2-yl]carbamate?
The InChIKey is URGWUDGYWZNMBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrFN2O4S2/c1-18(2,3)26-17(23)21-16-14(11-15(19)27-16)28(24,25)22(4)10-9-12-5-7-13(20)8-6-12/h5-8,11H,9-10H2,1-4H3,(H,21,23).
What are the key properties of tert-butyl N-[5-bromo-3-[2-(4-fluorophenyl)ethyl-methylsulfamoyl]thiophen-2-yl]carbamate?
tert-butyl N-[5-bromo-3-[2-(4-fluorophenyl)ethyl-methylsulfamoyl]thiophen-2-yl]carbamate has a molecular weight of 493.42 g/mol, XLogP of 4.86, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-bromo-3-[2-(4-fluorophenyl)ethyl-methylsulfamoyl]thiophen-2-yl]carbamate is sourced from PubChem (CID 69414003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).