tert-butyl (Z)-5-[[(2S)-1-bromopropan-2-yl]-(4-methylphenyl)sulfonylamino]pent-2-enoate

C19H28BrNO4S — CID 11442207

IUPACtert-butyl (Z)-5-[[(2S)-1-bromopropan-2-yl]-(4-methylphenyl)sulfonylamino]pent-2-enoate
SMILESCc1ccc(S(=O)(=O)N(CC/C=C\C(=O)OC(C)(C)C)[C@@H](C)CBr)cc1
InChIInChI=1S/C19H28BrNO4S/c1-15-9-11-17(12-10-15)26(23,24)21(16(2)14-20)13-7-6-8-18(22)25-19(3,4)5/h6,8-12,16H,7,13-14H2,1-5H3/b8-6-/t16-/m0/s1
InChIKeyVUDQHFGVYPFZNW-IOBAAEILSA-N
MW446.41 g/mol
LogP4.06
Rot. Bonds8

About tert-butyl (Z)-5-[[(2S)-1-bromopropan-2-yl]-(4-methylphenyl)sulfonylamino]pent-2-enoate

tert-butyl (Z)-5-[[(2S)-1-bromopropan-2-yl]-(4-methylphenyl)sulfonylamino]pent-2-enoate (PubChem CID 11442207) has the molecular formula C19H28BrNO4S and a molecular weight of 446.41 g/mol. Its IUPAC name is tert-butyl (Z)-5-[[(2S)-1-bromopropan-2-yl]-(4-methylphenyl)sulfonylamino]pent-2-enoate.

Molecular Properties

Compound Nametert-butyl (Z)-5-[[(2S)-1-bromopropan-2-yl]-(4-methylphenyl)sulfonylamino]pent-2-enoate
PubChem CID11442207
Molecular FormulaC19H28BrNO4S
Molecular Weight446.41 g/mol
Exact Mass445.09
IUPAC Nametert-butyl (Z)-5-[[(2S)-1-bromopropan-2-yl]-(4-methylphenyl)sulfonylamino]pent-2-enoate
SMILESCc1ccc(S(=O)(=O)N(CC/C=C\C(=O)OC(C)(C)C)[C@@H](C)CBr)cc1
InChIInChI=1S/C19H28BrNO4S/c1-15-9-11-17(12-10-15)26(23,24)21(16(2)14-20)13-7-6-8-18(22)25-19(3,4)5/h6,8-12,16H,7,13-14H2,1-5H3/b8-6-/t16-/m0/s1
InChIKeyVUDQHFGVYPFZNW-IOBAAEILSA-N
XLogP4.06
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.41
LogP ≤ 54.06
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 (Z)-5-[[(2S)-1-bromopropan-2-yl]-(4-methylphenyl)sulfonylamino]pent-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (E)-5-[[(2S)-1-bromo-3-methylbutan-2-yl]-(4-methylphenyl)sulfonylamino]pent-2-enoate
CID 11306016
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
tert-butyl (Z)-5-[propan-2-yl(propyl)amino]pent-2-enoate
CID 144846085
tert-butyl N-(4-methylphenyl)sulfonyl-N-(propan-2-ylamino)carbamate
CID 15455853
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
N-butan-2-yl-N-(2-hydroxyethyl)-4-methylbenzenesulfonamide
CID 112517569
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 (2R)-2-[[4-[2-(4-methylphenyl)ethynyl]phenyl]sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 67588363

Frequently Asked Questions

What is the IUPAC name of tert-butyl (Z)-5-[[(2S)-1-bromopropan-2-yl]-(4-methylphenyl)sulfonylamino]pent-2-enoate?
The IUPAC name of tert-butyl (Z)-5-[[(2S)-1-bromopropan-2-yl]-(4-methylphenyl)sulfonylamino]pent-2-enoate (CID 11442207) is tert-butyl (Z)-5-[[(2S)-1-bromopropan-2-yl]-(4-methylphenyl)sulfonylamino]pent-2-enoate.
What is the SMILES notation for tert-butyl (Z)-5-[[(2S)-1-bromopropan-2-yl]-(4-methylphenyl)sulfonylamino]pent-2-enoate?
The canonical SMILES for tert-butyl (Z)-5-[[(2S)-1-bromopropan-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](C)CBr)cc1.
What is the InChIKey of tert-butyl (Z)-5-[[(2S)-1-bromopropan-2-yl]-(4-methylphenyl)sulfonylamino]pent-2-enoate?
The InChIKey is VUDQHFGVYPFZNW-IOBAAEILSA-N. The full InChI is InChI=1S/C19H28BrNO4S/c1-15-9-11-17(12-10-15)26(23,24)21(16(2)14-20)13-7-6-8-18(22)25-19(3,4)5/h6,8-12,16H,7,13-14H2,1-5H3/b8-6-/t16-/m0/s1.
What are the key properties of tert-butyl (Z)-5-[[(2S)-1-bromopropan-2-yl]-(4-methylphenyl)sulfonylamino]pent-2-enoate?
tert-butyl (Z)-5-[[(2S)-1-bromopropan-2-yl]-(4-methylphenyl)sulfonylamino]pent-2-enoate has a molecular weight of 446.41 g/mol, XLogP of 4.06, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (Z)-5-[[(2S)-1-bromopropan-2-yl]-(4-methylphenyl)sulfonylamino]pent-2-enoate is sourced from PubChem (CID 11442207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).