tert-butyl (E)-5-[[(2S)-1-bromo-3-methylbutan-2-yl]-(4-methylphenyl)sulfonylamino]pent-2-enoate

C21H32BrNO4S — CID 11306016

IUPACtert-butyl (E)-5-[[(2S)-1-bromo-3-methylbutan-2-yl]-(4-methylphenyl)sulfonylamino]pent-2-enoate
SMILESCc1ccc(S(=O)(=O)N(CC/C=C/C(=O)OC(C)(C)C)[C@H](CBr)C(C)C)cc1
InChIInChI=1S/C21H32BrNO4S/c1-16(2)19(15-22)23(14-8-7-9-20(24)27-21(4,5)6)28(25,26)18-12-10-17(3)11-13-18/h7,9-13,16,19H,8,14-15H2,1-6H3/b9-7+/t19-/m1/s1
InChIKeyBGBATJPXBULBBI-QRBZPYHOSA-N
MW474.46 g/mol
LogP4.69
Rot. Bonds9

About tert-butyl (E)-5-[[(2S)-1-bromo-3-methylbutan-2-yl]-(4-methylphenyl)sulfonylamino]pent-2-enoate

tert-butyl (E)-5-[[(2S)-1-bromo-3-methylbutan-2-yl]-(4-methylphenyl)sulfonylamino]pent-2-enoate (PubChem CID 11306016) has the molecular formula C21H32BrNO4S and a molecular weight of 474.46 g/mol. Its IUPAC name is tert-butyl (E)-5-[[(2S)-1-bromo-3-methylbutan-2-yl]-(4-methylphenyl)sulfonylamino]pent-2-enoate.

Molecular Properties

Compound Nametert-butyl (E)-5-[[(2S)-1-bromo-3-methylbutan-2-yl]-(4-methylphenyl)sulfonylamino]pent-2-enoate
PubChem CID11306016
Molecular FormulaC21H32BrNO4S
Molecular Weight474.46 g/mol
Exact Mass473.12
IUPAC Nametert-butyl (E)-5-[[(2S)-1-bromo-3-methylbutan-2-yl]-(4-methylphenyl)sulfonylamino]pent-2-enoate
SMILESCc1ccc(S(=O)(=O)N(CC/C=C/C(=O)OC(C)(C)C)[C@H](CBr)C(C)C)cc1
InChIInChI=1S/C21H32BrNO4S/c1-16(2)19(15-22)23(14-8-7-9-20(24)27-21(4,5)6)28(25,26)18-12-10-17(3)11-13-18/h7,9-13,16,19H,8,14-15H2,1-6H3/b9-7+/t19-/m1/s1
InChIKeyBGBATJPXBULBBI-QRBZPYHOSA-N
XLogP4.69
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.46
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze tert-butyl (E)-5-[[(2S)-1-bromo-3-methylbutan-2-yl]-(4-methylphenyl)sulfonylamino]pent-2-enoate with MolForge

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Related Compounds

tert-butyl (Z)-5-[[(2S)-1-bromopropan-2-yl]-(4-methylphenyl)sulfonylamino]pent-2-enoate
CID 11442207
tert-butyl (E)-5-[[(2S)-1-hydroxypropan-2-yl]-(4-methylphenyl)sulfonylamino]pent-2-enoate
CID 11269091
tert-butyl (E)-5-[[(1S)-2-hydroxy-1-phenylethyl]-(4-methylphenyl)sulfonylamino]pent-2-enoate
CID 11554109
methyl (Z)-5-[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pent-2-enoate
CID 10596129
methyl 2-[(4-methylphenyl)sulfonyl-propan-2-ylamino]acetate
CID 54942029
tert-butyl (2S)-2-[benzyl-(4-methylphenyl)sulfonylamino]-3-methylbutanoate
CID 100984415
tert-butyl (Z)-5-[propan-2-yl(propyl)amino]pent-2-enoate
CID 144846085
tert-butyl 2-[(R)-furan-2-yl-[[(E)-8-[[(1R)-1-(furan-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonyl]prop-2-enyl]-(4-methylphenyl)sulfonylamino]oct-4-enyl]-(4-methylphenyl)sulfonylamino]methyl]prop-2-enoate
CID 102129113
tert-butyl N-(4-methylphenyl)sulfonyl-N-(propan-2-ylamino)carbamate
CID 15455853
N-(3-hydroxypropyl)-4-methyl-N-propan-2-ylbenzenesulfonamide
CID 54916389
tert-butyl N-(3,3-dimethylbutyl)-N-(4-methylphenyl)sulfonylcarbamate
CID 177466380
tert-butyl N-(3-methylbut-3-enyl)-N-(4-methylphenyl)sulfonylcarbamate
CID 15548420

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E)-5-[[(2S)-1-bromo-3-methylbutan-2-yl]-(4-methylphenyl)sulfonylamino]pent-2-enoate?
The IUPAC name of tert-butyl (E)-5-[[(2S)-1-bromo-3-methylbutan-2-yl]-(4-methylphenyl)sulfonylamino]pent-2-enoate (CID 11306016) is tert-butyl (E)-5-[[(2S)-1-bromo-3-methylbutan-2-yl]-(4-methylphenyl)sulfonylamino]pent-2-enoate.
What is the SMILES notation for tert-butyl (E)-5-[[(2S)-1-bromo-3-methylbutan-2-yl]-(4-methylphenyl)sulfonylamino]pent-2-enoate?
The canonical SMILES for tert-butyl (E)-5-[[(2S)-1-bromo-3-methylbutan-2-yl]-(4-methylphenyl)sulfonylamino]pent-2-enoate is Cc1ccc(S(=O)(=O)N(CC/C=C/C(=O)OC(C)(C)C)[C@H](CBr)C(C)C)cc1.
What is the InChIKey of tert-butyl (E)-5-[[(2S)-1-bromo-3-methylbutan-2-yl]-(4-methylphenyl)sulfonylamino]pent-2-enoate?
The InChIKey is BGBATJPXBULBBI-QRBZPYHOSA-N. The full InChI is InChI=1S/C21H32BrNO4S/c1-16(2)19(15-22)23(14-8-7-9-20(24)27-21(4,5)6)28(25,26)18-12-10-17(3)11-13-18/h7,9-13,16,19H,8,14-15H2,1-6H3/b9-7+/t19-/m1/s1.
What are the key properties of tert-butyl (E)-5-[[(2S)-1-bromo-3-methylbutan-2-yl]-(4-methylphenyl)sulfonylamino]pent-2-enoate?
tert-butyl (E)-5-[[(2S)-1-bromo-3-methylbutan-2-yl]-(4-methylphenyl)sulfonylamino]pent-2-enoate has a molecular weight of 474.46 g/mol, XLogP of 4.69, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-5-[[(2S)-1-bromo-3-methylbutan-2-yl]-(4-methylphenyl)sulfonylamino]pent-2-enoate is sourced from PubChem (CID 11306016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).