methyl (E)-3-[2-[(2S,3S)-3-(hydroxymethyl)oxiran-2-yl]ethyl-(4-methylphenyl)sulfonylamino]prop-2-enoate

C16H21NO6S — CID 102297270

IUPACmethyl (E)-3-[2-[(2S,3S)-3-(hydroxymethyl)oxiran-2-yl]ethyl-(4-methylphenyl)sulfonylamino]prop-2-enoate
SMILESCOC(=O)/C=C/N(CC[C@@H]1O[C@H]1CO)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H21NO6S/c1-12-3-5-13(6-4-12)24(20,21)17(10-8-16(19)22-2)9-7-14-15(11-18)23-14/h3-6,8,10,14-15,18H,7,9,11H2,1-2H3/b10-8+/t14-,15-/m0/s1
InChIKeyFDRRVAPBTROIDQ-VFDMCBIDSA-N
MW355.41 g/mol
LogP0.82
Rot. Bonds8

About methyl (E)-3-[2-[(2S,3S)-3-(hydroxymethyl)oxiran-2-yl]ethyl-(4-methylphenyl)sulfonylamino]prop-2-enoate

methyl (E)-3-[2-[(2S,3S)-3-(hydroxymethyl)oxiran-2-yl]ethyl-(4-methylphenyl)sulfonylamino]prop-2-enoate (PubChem CID 102297270) has the molecular formula C16H21NO6S and a molecular weight of 355.41 g/mol. Its IUPAC name is methyl (E)-3-[2-[(2S,3S)-3-(hydroxymethyl)oxiran-2-yl]ethyl-(4-methylphenyl)sulfonylamino]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[2-[(2S,3S)-3-(hydroxymethyl)oxiran-2-yl]ethyl-(4-methylphenyl)sulfonylamino]prop-2-enoate
PubChem CID102297270
Molecular FormulaC16H21NO6S
Molecular Weight355.41 g/mol
Exact Mass355.11
IUPAC Namemethyl (E)-3-[2-[(2S,3S)-3-(hydroxymethyl)oxiran-2-yl]ethyl-(4-methylphenyl)sulfonylamino]prop-2-enoate
SMILESCOC(=O)/C=C/N(CC[C@@H]1O[C@H]1CO)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H21NO6S/c1-12-3-5-13(6-4-12)24(20,21)17(10-8-16(19)22-2)9-7-14-15(11-18)23-14/h3-6,8,10,14-15,18H,7,9,11H2,1-2H3/b10-8+/t14-,15-/m0/s1
InChIKeyFDRRVAPBTROIDQ-VFDMCBIDSA-N
XLogP0.82
TPSA96.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.41
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze methyl (E)-3-[2-[(2S,3S)-3-(hydroxymethyl)oxiran-2-yl]ethyl-(4-methylphenyl)sulfonylamino]prop-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

methyl (E)-3-[2-[(2S,3S)-3-[(1S)-1-hydroxyethyl]oxiran-2-yl]ethyl-(4-methylphenyl)sulfonylamino]prop-2-enoate
CID 102297277
methyl (E)-3-[(2-methoxy-2-oxoethyl)-(4-methylphenyl)sulfonylamino]prop-2-enoate
CID 122398667
methyl (E)-3-[(4-methylphenyl)sulfonyl-prop-2-enylamino]prop-2-enoate
CID 102471626
methyl (E)-3-[(4-methoxyphenyl)methyl-(4-methylphenyl)sulfonylamino]prop-2-enoate
CID 102471627
methyl (Z)-3-[[(E)-benzylideneamino]-(4-methylphenyl)sulfonylamino]prop-2-enoate
CID 162659948
methyl (E)-4-(4-methylphenyl)sulfonylbut-2-enoate
CID 10934043
methyl 2-[(4-methylphenyl)sulfonyl-propan-2-ylamino]acetate
CID 54942029
methyl (Z)-5-[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pent-2-enoate
CID 10596129
methyl (E)-3-[2-[(2R,3S)-3-[(4-methylphenyl)sulfonyloxymethyl]oxiran-2-yl]phenyl]prop-2-enoate
CID 24939592
methyl (Z,4R)-5-methyl-4-[[(4-methylphenyl)sulfonylamino]methyl]hex-2-enoate
CID 10404064
methyl (E)-6-(4-methylphenyl)sulfonyl-4-oxohept-2-enoate
CID 10566921
methyl (Z)-3-[[(E)-cyclohexen-1-ylmethylideneamino]-(4-methylphenyl)sulfonylamino]prop-2-enoate
CID 162648952

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[2-[(2S,3S)-3-(hydroxymethyl)oxiran-2-yl]ethyl-(4-methylphenyl)sulfonylamino]prop-2-enoate?
The IUPAC name of methyl (E)-3-[2-[(2S,3S)-3-(hydroxymethyl)oxiran-2-yl]ethyl-(4-methylphenyl)sulfonylamino]prop-2-enoate (CID 102297270) is methyl (E)-3-[2-[(2S,3S)-3-(hydroxymethyl)oxiran-2-yl]ethyl-(4-methylphenyl)sulfonylamino]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[2-[(2S,3S)-3-(hydroxymethyl)oxiran-2-yl]ethyl-(4-methylphenyl)sulfonylamino]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[2-[(2S,3S)-3-(hydroxymethyl)oxiran-2-yl]ethyl-(4-methylphenyl)sulfonylamino]prop-2-enoate is COC(=O)/C=C/N(CC[C@@H]1O[C@H]1CO)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl (E)-3-[2-[(2S,3S)-3-(hydroxymethyl)oxiran-2-yl]ethyl-(4-methylphenyl)sulfonylamino]prop-2-enoate?
The InChIKey is FDRRVAPBTROIDQ-VFDMCBIDSA-N. The full InChI is InChI=1S/C16H21NO6S/c1-12-3-5-13(6-4-12)24(20,21)17(10-8-16(19)22-2)9-7-14-15(11-18)23-14/h3-6,8,10,14-15,18H,7,9,11H2,1-2H3/b10-8+/t14-,15-/m0/s1.
What are the key properties of methyl (E)-3-[2-[(2S,3S)-3-(hydroxymethyl)oxiran-2-yl]ethyl-(4-methylphenyl)sulfonylamino]prop-2-enoate?
methyl (E)-3-[2-[(2S,3S)-3-(hydroxymethyl)oxiran-2-yl]ethyl-(4-methylphenyl)sulfonylamino]prop-2-enoate has a molecular weight of 355.41 g/mol, XLogP of 0.82, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[2-[(2S,3S)-3-(hydroxymethyl)oxiran-2-yl]ethyl-(4-methylphenyl)sulfonylamino]prop-2-enoate is sourced from PubChem (CID 102297270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).