tert-butyl N-[1-(4-bromophenyl)sulfonylpropyl]carbamate

C14H20BrNO4S — CID 59806288

IUPACtert-butyl N-[1-(4-bromophenyl)sulfonylpropyl]carbamate
SMILESCCC(NC(=O)OC(C)(C)C)S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C14H20BrNO4S/c1-5-12(16-13(17)20-14(2,3)4)21(18,19)11-8-6-10(15)7-9-11/h6-9,12H,5H2,1-4H3,(H,16,17)
InChIKeyLYUARJGIFYWGPJ-UHFFFAOYSA-N
MW378.29 g/mol
LogP3.48
Rot. Bonds4

About tert-butyl N-[1-(4-bromophenyl)sulfonylpropyl]carbamate

tert-butyl N-[1-(4-bromophenyl)sulfonylpropyl]carbamate (PubChem CID 59806288) has the molecular formula C14H20BrNO4S and a molecular weight of 378.29 g/mol. Its IUPAC name is tert-butyl N-[1-(4-bromophenyl)sulfonylpropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(4-bromophenyl)sulfonylpropyl]carbamate
PubChem CID59806288
Molecular FormulaC14H20BrNO4S
Molecular Weight378.29 g/mol
Exact Mass377.03
IUPAC Nametert-butyl N-[1-(4-bromophenyl)sulfonylpropyl]carbamate
SMILESCCC(NC(=O)OC(C)(C)C)S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C14H20BrNO4S/c1-5-12(16-13(17)20-14(2,3)4)21(18,19)11-8-6-10(15)7-9-11/h6-9,12H,5H2,1-4H3,(H,16,17)
InChIKeyLYUARJGIFYWGPJ-UHFFFAOYSA-N
XLogP3.48
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.29
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[(2S)-1-[1-(benzenesulfonyl)propylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 101387955
tert-butyl N-[1-(4-chlorophenyl)sulfonyl-3-phenylpropyl]carbamate
CID 101458500
tert-butyl N-[(1R)-1-(4-bromophenyl)ethyl]carbamate
CID 52987808
tert-butyl N-[(1S)-1-(4-bromophenyl)ethyl]carbamate;sulfane
CID 158971973
tert-butyl N-[1-(benzenesulfonyl)undec-10-enyl]carbamate
CID 102400751
tert-butyl N-[(4-methylphenyl)-(4-methylphenyl)sulfonylmethyl]carbamate
CID 10193920
(3S)-4-(4-bromophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 7009880
tert-butyl N-[7-[(4-bromophenyl)sulfonylamino]heptyl]carbamate
CID 164863853
tert-butyl N-[(1S,2R)-1-(4-bromophenyl)-1-hydroxypropan-2-yl]carbamate
CID 170565111
tert-butyl N-[1-(4-bromophenyl)-3-oxohexan-2-yl]carbamate
CID 66863791
tert-butyl N-[(2R)-1-(benzenesulfonyl)butan-2-yl]carbamate
CID 11758798
[(E)-3-(4-bromophenyl)prop-2-enyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 134900413

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(4-bromophenyl)sulfonylpropyl]carbamate?
The IUPAC name of tert-butyl N-[1-(4-bromophenyl)sulfonylpropyl]carbamate (CID 59806288) is tert-butyl N-[1-(4-bromophenyl)sulfonylpropyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(4-bromophenyl)sulfonylpropyl]carbamate?
The canonical SMILES for tert-butyl N-[1-(4-bromophenyl)sulfonylpropyl]carbamate is CCC(NC(=O)OC(C)(C)C)S(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of tert-butyl N-[1-(4-bromophenyl)sulfonylpropyl]carbamate?
The InChIKey is LYUARJGIFYWGPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO4S/c1-5-12(16-13(17)20-14(2,3)4)21(18,19)11-8-6-10(15)7-9-11/h6-9,12H,5H2,1-4H3,(H,16,17).
What are the key properties of tert-butyl N-[1-(4-bromophenyl)sulfonylpropyl]carbamate?
tert-butyl N-[1-(4-bromophenyl)sulfonylpropyl]carbamate has a molecular weight of 378.29 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(4-bromophenyl)sulfonylpropyl]carbamate is sourced from PubChem (CID 59806288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).