methyl (2S)-2-[2-cyclohexylideneethyl-(4-methylphenyl)sulfonylamino]propanoate

C19H27NO4S — CID 102114938

IUPACmethyl (2S)-2-[2-cyclohexylideneethyl-(4-methylphenyl)sulfonylamino]propanoate
SMILESCOC(=O)[C@H](C)N(CC=C1CCCCC1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C19H27NO4S/c1-15-9-11-18(12-10-15)25(22,23)20(16(2)19(21)24-3)14-13-17-7-5-4-6-8-17/h9-13,16H,4-8,14H2,1-3H3/t16-/m0/s1
InChIKeyDFFKUAORKDRMFJ-INIZCTEOSA-N
MW365.50 g/mol
LogP3.44
Rot. Bonds6

About methyl (2S)-2-[2-cyclohexylideneethyl-(4-methylphenyl)sulfonylamino]propanoate

methyl (2S)-2-[2-cyclohexylideneethyl-(4-methylphenyl)sulfonylamino]propanoate (PubChem CID 102114938) has the molecular formula C19H27NO4S and a molecular weight of 365.50 g/mol. Its IUPAC name is methyl (2S)-2-[2-cyclohexylideneethyl-(4-methylphenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[2-cyclohexylideneethyl-(4-methylphenyl)sulfonylamino]propanoate
PubChem CID102114938
Molecular FormulaC19H27NO4S
Molecular Weight365.50 g/mol
Exact Mass365.17
IUPAC Namemethyl (2S)-2-[2-cyclohexylideneethyl-(4-methylphenyl)sulfonylamino]propanoate
SMILESCOC(=O)[C@H](C)N(CC=C1CCCCC1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C19H27NO4S/c1-15-9-11-18(12-10-15)25(22,23)20(16(2)19(21)24-3)14-13-17-7-5-4-6-8-17/h9-13,16H,4-8,14H2,1-3H3/t16-/m0/s1
InChIKeyDFFKUAORKDRMFJ-INIZCTEOSA-N
XLogP3.44
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.50
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(4-methylphenyl)sulfonyl-propan-2-ylamino]acetate
CID 54942029
methyl (2S)-2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]pent-4-enoate
CID 10496158
2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]propanoate
CID 4740986
methyl (2R)-2-[methyl-[4-[2-(4-methylphenyl)ethynyl]phenyl]sulfonylamino]propanoate
CID 67588444
(2S)-2-[ethyl-(4-methylphenyl)sulfonylamino]propanoic acid
CID 67639025
methyl (2S)-2-[but-2-ynyl-(4-methylphenyl)sulfonylamino]but-3-enoate
CID 44521580
methyl [(Z)-4-[(4-methylphenyl)sulfonyl-(2-oxoethyl)amino]but-2-enyl] carbonate
CID 25150175
(2S)-N-hydroxy-3-methyl-2-[(4-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]butanamide
CID 100984443
methyl (2S)-3-(cyclohexylamino)-2-[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 10874124
2-[furan-2-ylmethyl-(4-methylphenyl)sulfonylamino]propanoyl chloride
CID 50894365
methyl 3-cycloheptylidenepropanoate
CID 11600790
methyl 4-[(2R)-2-[ethyl-(4-methylphenyl)sulfonylamino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 93141887

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[2-cyclohexylideneethyl-(4-methylphenyl)sulfonylamino]propanoate?
The IUPAC name of methyl (2S)-2-[2-cyclohexylideneethyl-(4-methylphenyl)sulfonylamino]propanoate (CID 102114938) is methyl (2S)-2-[2-cyclohexylideneethyl-(4-methylphenyl)sulfonylamino]propanoate.
What is the SMILES notation for methyl (2S)-2-[2-cyclohexylideneethyl-(4-methylphenyl)sulfonylamino]propanoate?
The canonical SMILES for methyl (2S)-2-[2-cyclohexylideneethyl-(4-methylphenyl)sulfonylamino]propanoate is COC(=O)[C@H](C)N(CC=C1CCCCC1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl (2S)-2-[2-cyclohexylideneethyl-(4-methylphenyl)sulfonylamino]propanoate?
The InChIKey is DFFKUAORKDRMFJ-INIZCTEOSA-N. The full InChI is InChI=1S/C19H27NO4S/c1-15-9-11-18(12-10-15)25(22,23)20(16(2)19(21)24-3)14-13-17-7-5-4-6-8-17/h9-13,16H,4-8,14H2,1-3H3/t16-/m0/s1.
What are the key properties of methyl (2S)-2-[2-cyclohexylideneethyl-(4-methylphenyl)sulfonylamino]propanoate?
methyl (2S)-2-[2-cyclohexylideneethyl-(4-methylphenyl)sulfonylamino]propanoate has a molecular weight of 365.50 g/mol, XLogP of 3.44, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[2-cyclohexylideneethyl-(4-methylphenyl)sulfonylamino]propanoate is sourced from PubChem (CID 102114938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).