tert-butyl (2S)-2-[(3-bromo-4-chlorophenyl)sulfonylamino]propanoate

C13H17BrClNO4S — CID 106546567

IUPACtert-butyl (2S)-2-[(3-bromo-4-chlorophenyl)sulfonylamino]propanoate
SMILESC[C@H](NS(=O)(=O)c1ccc(Cl)c(Br)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C13H17BrClNO4S/c1-8(12(17)20-13(2,3)4)16-21(18,19)9-5-6-11(15)10(14)7-9/h5-8,16H,1-4H3/t8-/m0/s1
InChIKeyYCWRXLZCVVWFDE-QMMMGPOBSA-N
MW398.71 g/mol
LogP3.11
Rot. Bonds4

About tert-butyl (2S)-2-[(3-bromo-4-chlorophenyl)sulfonylamino]propanoate

tert-butyl (2S)-2-[(3-bromo-4-chlorophenyl)sulfonylamino]propanoate (PubChem CID 106546567) has the molecular formula C13H17BrClNO4S and a molecular weight of 398.71 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(3-bromo-4-chlorophenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(3-bromo-4-chlorophenyl)sulfonylamino]propanoate
PubChem CID106546567
Molecular FormulaC13H17BrClNO4S
Molecular Weight398.71 g/mol
Exact Mass396.98
IUPAC Nametert-butyl (2S)-2-[(3-bromo-4-chlorophenyl)sulfonylamino]propanoate
SMILESC[C@H](NS(=O)(=O)c1ccc(Cl)c(Br)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C13H17BrClNO4S/c1-8(12(17)20-13(2,3)4)16-21(18,19)9-5-6-11(15)10(14)7-9/h5-8,16H,1-4H3/t8-/m0/s1
InChIKeyYCWRXLZCVVWFDE-QMMMGPOBSA-N
XLogP3.11
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.71
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (2R)-2-[(3-bromo-4-chlorophenyl)sulfonylamino]propanoate
CID 106546545
tert-butyl (2R)-2-[(2-chloro-4-methylphenyl)sulfonylamino]propanoate
CID 80998367
3-bromo-4-chloro-N-propan-2-ylbenzenesulfonamide
CID 106545028
(2S)-2-[(3-bromo-4-chlorophenyl)sulfonylamino]-3,3-dimethylbutanoic acid
CID 106605293
2-[(3-bromo-4-chlorophenyl)sulfonylamino]-N-(2-methoxyethyl)propanamide
CID 106612613
3-bromo-4-chloro-N-(1-hydroxypropan-2-yl)benzenesulfonamide
CID 106546351
3-bromo-4-chloro-N-(3-hydroxy-2-methylbutan-2-yl)benzenesulfonamide
CID 106606381
methyl 2-[(3-bromo-4-methoxyphenyl)sulfonylamino]propanoate
CID 55029414
3-bromo-N-tert-butyl-4-chlorobenzenesulfonamide
CID 106545074
(2R)-2-[(3-bromo-4-chlorophenyl)sulfonylamino]butanoic acid
CID 106605478
tert-butyl 2-[(4-bromophenyl)sulfonylamino]-3-methylbutanoate
CID 54389295
tert-butyl (2R)-2-[(5-chloro-4-methylthiophen-2-yl)sulfonylamino]propanoate
CID 103100600

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(3-bromo-4-chlorophenyl)sulfonylamino]propanoate?
The IUPAC name of tert-butyl (2S)-2-[(3-bromo-4-chlorophenyl)sulfonylamino]propanoate (CID 106546567) is tert-butyl (2S)-2-[(3-bromo-4-chlorophenyl)sulfonylamino]propanoate.
What is the SMILES notation for tert-butyl (2S)-2-[(3-bromo-4-chlorophenyl)sulfonylamino]propanoate?
The canonical SMILES for tert-butyl (2S)-2-[(3-bromo-4-chlorophenyl)sulfonylamino]propanoate is C[C@H](NS(=O)(=O)c1ccc(Cl)c(Br)c1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[(3-bromo-4-chlorophenyl)sulfonylamino]propanoate?
The InChIKey is YCWRXLZCVVWFDE-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H17BrClNO4S/c1-8(12(17)20-13(2,3)4)16-21(18,19)9-5-6-11(15)10(14)7-9/h5-8,16H,1-4H3/t8-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(3-bromo-4-chlorophenyl)sulfonylamino]propanoate?
tert-butyl (2S)-2-[(3-bromo-4-chlorophenyl)sulfonylamino]propanoate has a molecular weight of 398.71 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(3-bromo-4-chlorophenyl)sulfonylamino]propanoate is sourced from PubChem (CID 106546567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).