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

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Biphenylsulfonamide carboxylate, 15
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CID 3235736
Ethyl 1,4-bis[(4-methylphenyl)sulfonyl]-2-piperazinecarboxylate
CID 2974596
2-(N-benzyl-4-methylphenylsulfonamido)acetic acid
CID 294713
Methyl 2-(5-methylidene-1,1-dioxo-3,4-dihydro-1lambda6,2-benzothiazepin-2-yl)propanoate
CID 16746548
2-{[(4-Methylphenyl)sulfonyl](2-phenylethyl)amino}acetic acid
CID 740569
2-(Butanoyloxy)-N,N,N-trimethylethan-1-aminium 4-methylbenzene-1-sulfonate
CID 24189112
methyl (2S)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-2-carboxylate
CID 391520
methyl (2R)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate
CID 819500
Methyl 1-[(4-methylphenyl)sulfonyl]piperidine-2-carboxylate
CID 2968792
methyl N-benzyl-N-[(4-fluorophenyl)sulfonyl]glycinate
CID 2993744

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).