methyl (Z,4R)-5-methyl-4-[[(4-methylphenyl)sulfonylamino]methyl]hex-2-enoate

C16H23NO4S — CID 10404064

IUPACmethyl (Z,4R)-5-methyl-4-[[(4-methylphenyl)sulfonylamino]methyl]hex-2-enoate
SMILESCOC(=O)/C=C\[C@H](CNS(=O)(=O)c1ccc(C)cc1)C(C)C
InChIInChI=1S/C16H23NO4S/c1-12(2)14(7-10-16(18)21-4)11-17-22(19,20)15-8-5-13(3)6-9-15/h5-10,12,14,17H,11H2,1-4H3/b10-7-/t14-/m1/s1
InChIKeyMKTUHCALKZKTBP-JKEYDSJLSA-N
MW325.43 g/mol
LogP2.27
Rot. Bonds7

About methyl (Z,4R)-5-methyl-4-[[(4-methylphenyl)sulfonylamino]methyl]hex-2-enoate

methyl (Z,4R)-5-methyl-4-[[(4-methylphenyl)sulfonylamino]methyl]hex-2-enoate (PubChem CID 10404064) has the molecular formula C16H23NO4S and a molecular weight of 325.43 g/mol. Its IUPAC name is methyl (Z,4R)-5-methyl-4-[[(4-methylphenyl)sulfonylamino]methyl]hex-2-enoate.

Molecular Properties

Compound Namemethyl (Z,4R)-5-methyl-4-[[(4-methylphenyl)sulfonylamino]methyl]hex-2-enoate
PubChem CID10404064
Molecular FormulaC16H23NO4S
Molecular Weight325.43 g/mol
Exact Mass325.13
IUPAC Namemethyl (Z,4R)-5-methyl-4-[[(4-methylphenyl)sulfonylamino]methyl]hex-2-enoate
SMILESCOC(=O)/C=C\[C@H](CNS(=O)(=O)c1ccc(C)cc1)C(C)C
InChIInChI=1S/C16H23NO4S/c1-12(2)14(7-10-16(18)21-4)11-17-22(19,20)15-8-5-13(3)6-9-15/h5-10,12,14,17H,11H2,1-4H3/b10-7-/t14-/m1/s1
InChIKeyMKTUHCALKZKTBP-JKEYDSJLSA-N
XLogP2.27
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.43
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (E,4S,5S)-4-ethoxy-5-[(4-methylphenyl)sulfonylamino]hex-2-enoate
CID 24764386
methyl (E,4S,5S)-4-acetyloxy-5-[(4-methylphenyl)sulfonylamino]hex-2-enoate
CID 24764387
N'-hydroxy-2-methyl-3-[(4-methylphenyl)sulfonylamino]propanimidamide
CID 76953347
(2S)-2,3-bis[(4-methylphenyl)sulfonylamino]propanoic acid
CID 44722108
4-(4-methylphenyl)-N-(2-methylpropyl)benzenesulfonamide
CID 70038697
methyl (E)-6-(4-methylphenyl)sulfonyl-4-oxohept-2-enoate
CID 10566921
N-(2-bromo-2-hydroxyethyl)-4-methylbenzenesulfonamide
CID 141352763
methyl (E)-4-(4-methylphenyl)sulfonylbut-2-enoate
CID 10934043
tert-butyl N-[(Z,2R,5R)-5-hydroxy-1-[(4-methylphenyl)sulfonylamino]hex-3-en-2-yl]carbamate
CID 134971085
ethyl (Z)-6-methyl-4-[(4-methylphenyl)sulfonylamino]hept-2-enoate
CID 23239877
(E)-3-[4-(2-methoxypropylsulfamoyl)phenyl]prop-2-enoic acid
CID 102695662
N-[2,2-bis[(4-methylphenyl)sulfonylamino]ethyl]-4-methylbenzenesulfonamide
CID 175193129

Frequently Asked Questions

What is the IUPAC name of methyl (Z,4R)-5-methyl-4-[[(4-methylphenyl)sulfonylamino]methyl]hex-2-enoate?
The IUPAC name of methyl (Z,4R)-5-methyl-4-[[(4-methylphenyl)sulfonylamino]methyl]hex-2-enoate (CID 10404064) is methyl (Z,4R)-5-methyl-4-[[(4-methylphenyl)sulfonylamino]methyl]hex-2-enoate.
What is the SMILES notation for methyl (Z,4R)-5-methyl-4-[[(4-methylphenyl)sulfonylamino]methyl]hex-2-enoate?
The canonical SMILES for methyl (Z,4R)-5-methyl-4-[[(4-methylphenyl)sulfonylamino]methyl]hex-2-enoate is COC(=O)/C=C\[C@H](CNS(=O)(=O)c1ccc(C)cc1)C(C)C.
What is the InChIKey of methyl (Z,4R)-5-methyl-4-[[(4-methylphenyl)sulfonylamino]methyl]hex-2-enoate?
The InChIKey is MKTUHCALKZKTBP-JKEYDSJLSA-N. The full InChI is InChI=1S/C16H23NO4S/c1-12(2)14(7-10-16(18)21-4)11-17-22(19,20)15-8-5-13(3)6-9-15/h5-10,12,14,17H,11H2,1-4H3/b10-7-/t14-/m1/s1.
What are the key properties of methyl (Z,4R)-5-methyl-4-[[(4-methylphenyl)sulfonylamino]methyl]hex-2-enoate?
methyl (Z,4R)-5-methyl-4-[[(4-methylphenyl)sulfonylamino]methyl]hex-2-enoate has a molecular weight of 325.43 g/mol, XLogP of 2.27, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z,4R)-5-methyl-4-[[(4-methylphenyl)sulfonylamino]methyl]hex-2-enoate is sourced from PubChem (CID 10404064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).