tert-butyl 2-[(4-bromophenyl)sulfonylamino]-3-methylbutanoate

C15H22BrNO4S — CID 54389295

IUPACtert-butyl 2-[(4-bromophenyl)sulfonylamino]-3-methylbutanoate
SMILESCC(C)C(NS(=O)(=O)c1ccc(Br)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C15H22BrNO4S/c1-10(2)13(14(18)21-15(3,4)5)17-22(19,20)12-8-6-11(16)7-9-12/h6-10,13,17H,1-5H3
InChIKeyVFMGXRFRRDTHNX-UHFFFAOYSA-N
MW392.32 g/mol
LogP3.09
Rot. Bonds5

About tert-butyl 2-[(4-bromophenyl)sulfonylamino]-3-methylbutanoate

tert-butyl 2-[(4-bromophenyl)sulfonylamino]-3-methylbutanoate (PubChem CID 54389295) has the molecular formula C15H22BrNO4S and a molecular weight of 392.32 g/mol. Its IUPAC name is tert-butyl 2-[(4-bromophenyl)sulfonylamino]-3-methylbutanoate.

Molecular Properties

Compound Nametert-butyl 2-[(4-bromophenyl)sulfonylamino]-3-methylbutanoate
PubChem CID54389295
Molecular FormulaC15H22BrNO4S
Molecular Weight392.32 g/mol
Exact Mass391.05
IUPAC Nametert-butyl 2-[(4-bromophenyl)sulfonylamino]-3-methylbutanoate
SMILESCC(C)C(NS(=O)(=O)c1ccc(Br)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C15H22BrNO4S/c1-10(2)13(14(18)21-15(3,4)5)17-22(19,20)12-8-6-11(16)7-9-12/h6-10,13,17H,1-5H3
InChIKeyVFMGXRFRRDTHNX-UHFFFAOYSA-N
XLogP3.09
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.32
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-3-methylbutanoate
CID 70212133
tert-butyl (2R)-2-[(4-aminophenyl)sulfonylamino]-3-methylbutanoate
CID 10496531
tert-butyl (2S)-2-[[4-(4-aminophenyl)phenyl]sulfonylamino]-3-methylbutanoate
CID 10525284
tert-butyl (2S)-2-[(4-cyanophenyl)sulfonylamino]-3-methylbutanoate
CID 59460580
(2S)-2-[(4-bromophenyl)sulfonylamino]-3-methylbutanoate
CID 6933555
2-methylprop-2-enyl (2R)-2-[(4-bromophenyl)sulfonylamino]-3-methylbutanoate
CID 51969937
tert-butyl (2S)-2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-4-methylpentanoate
CID 10767122
(4-methoxyphenyl)methyl (2S)-2-[(4-bromophenyl)sulfonylamino]-3-methylbutanoate
CID 16578703
N-[(2S)-1-(2-acetylhydrazinyl)-3-methyl-1-oxobutan-2-yl]-4-bromobenzenesulfonamide
CID 9166071
(2S)-2-[(4-bromophenyl)sulfonylamino]-3-methyl-N-prop-2-ynylbutanamide
CID 60618353
tert-butyl (2R)-3-methyl-2-(thiophen-2-ylsulfonylamino)butanoate
CID 81003022
(2S,3R)-2-[(4-bromophenyl)sulfonylamino]-3-methylpentanoic acid
CID 6362488

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(4-bromophenyl)sulfonylamino]-3-methylbutanoate?
The IUPAC name of tert-butyl 2-[(4-bromophenyl)sulfonylamino]-3-methylbutanoate (CID 54389295) is tert-butyl 2-[(4-bromophenyl)sulfonylamino]-3-methylbutanoate.
What is the SMILES notation for tert-butyl 2-[(4-bromophenyl)sulfonylamino]-3-methylbutanoate?
The canonical SMILES for tert-butyl 2-[(4-bromophenyl)sulfonylamino]-3-methylbutanoate is CC(C)C(NS(=O)(=O)c1ccc(Br)cc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[(4-bromophenyl)sulfonylamino]-3-methylbutanoate?
The InChIKey is VFMGXRFRRDTHNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNO4S/c1-10(2)13(14(18)21-15(3,4)5)17-22(19,20)12-8-6-11(16)7-9-12/h6-10,13,17H,1-5H3.
What are the key properties of tert-butyl 2-[(4-bromophenyl)sulfonylamino]-3-methylbutanoate?
tert-butyl 2-[(4-bromophenyl)sulfonylamino]-3-methylbutanoate has a molecular weight of 392.32 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(4-bromophenyl)sulfonylamino]-3-methylbutanoate is sourced from PubChem (CID 54389295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).