[(2R)-2-amino-2-cyanoethyl] 4-methylbenzenesulfonate;4-methylcyclohexa-2,4-diene-1-sulfonic acid

C17H22N2O6S2 — CID 121005454

IUPAC[(2R)-2-amino-2-cyanoethyl] 4-methylbenzenesulfonate;4-methylcyclohexa-2,4-diene-1-sulfonic acid
SMILESCC1=CCC(S(=O)(=O)O)C=C1.Cc1ccc(S(=O)(=O)OC[C@H](N)C#N)cc1
InChIInChI=1S/C10H12N2O3S.C7H10O3S/c1-8-2-4-10(5-3-8)16(13,14)15-7-9(12)6-11;1-6-2-4-7(5-3-6)11(8,9)10/h2-5,9H,7,12H2,1H3;2-4,7H,5H2,1H3,(H,8,9,10)/t9-;/m1./s1
InChIKeyNWFLJOLYTMUEIB-SBSPUUFOSA-N
MW414.51 g/mol
LogP1.70
Rot. Bonds5

About [(2R)-2-amino-2-cyanoethyl] 4-methylbenzenesulfonate;4-methylcyclohexa-2,4-diene-1-sulfonic acid

[(2R)-2-amino-2-cyanoethyl] 4-methylbenzenesulfonate;4-methylcyclohexa-2,4-diene-1-sulfonic acid (PubChem CID 121005454) has the molecular formula C17H22N2O6S2 and a molecular weight of 414.51 g/mol. Its IUPAC name is [(2R)-2-amino-2-cyanoethyl] 4-methylbenzenesulfonate;4-methylcyclohexa-2,4-diene-1-sulfonic acid.

Molecular Properties

Compound Name[(2R)-2-amino-2-cyanoethyl] 4-methylbenzenesulfonate;4-methylcyclohexa-2,4-diene-1-sulfonic acid
PubChem CID121005454
Molecular FormulaC17H22N2O6S2
Molecular Weight414.51 g/mol
Exact Mass414.09
IUPAC Name[(2R)-2-amino-2-cyanoethyl] 4-methylbenzenesulfonate;4-methylcyclohexa-2,4-diene-1-sulfonic acid
SMILESCC1=CCC(S(=O)(=O)O)C=C1.Cc1ccc(S(=O)(=O)OC[C@H](N)C#N)cc1
InChIInChI=1S/C10H12N2O3S.C7H10O3S/c1-8-2-4-10(5-3-8)16(13,14)15-7-9(12)6-11;1-6-2-4-7(5-3-6)11(8,9)10/h2-5,9H,7,12H2,1H3;2-4,7H,5H2,1H3,(H,8,9,10)/t9-;/m1./s1
InChIKeyNWFLJOLYTMUEIB-SBSPUUFOSA-N
XLogP1.70
TPSA147.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze [(2R)-2-amino-2-cyanoethyl] 4-methylbenzenesulfonate;4-methylcyclohexa-2,4-diene-1-sulfonic acid with MolForge

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Launch Full Analysis

Related Compounds

(2-amino-2-cyanoethyl) 4-methylbenzenesulfonate
CID 14656670
1-methyl-4-(4-methylcyclohexa-2,4-dien-1-yl)sulfonylbenzene
CID 13404328
[3-fluoro-2-(fluoromethyl)propyl] 4-methylbenzenesulfonate
CID 168719745
2,3-dihydroxybutyl 4-methylbenzenesulfonate
CID 599294
[(2S,3S)-3-hydroxy-1,4-bis-(4-methylphenyl)sulfonyloxybutan-2-yl]azanium
CID 59915616
2,3-dihydroxypentyl 4-methylbenzenesulfonate
CID 14237203
[(2R,3R,4R,5R)-2,5-dihydroxy-3,4,6-tris-(4-methylphenyl)sulfonyloxyhexyl] 4-methylbenzenesulfonate
CID 10557292
tert-butyl (2R)-2-benzyl-3-(4-methylphenyl)sulfonyloxypropanoate
CID 87909464
[(2R)-2,3-dihydroxy-3-methylbutyl] 4-methylbenzenesulfonate
CID 11000254
[(2R,3S)-2-hydroxy-3-methylpentyl] 4-methylbenzenesulfonate
CID 59131945
[(2S,3R)-2-bromo-3-hydroxybutyl] 4-methylbenzenesulfonate
CID 134993248
2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl 4-methylbenzenesulfonate
CID 23245179

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-amino-2-cyanoethyl] 4-methylbenzenesulfonate;4-methylcyclohexa-2,4-diene-1-sulfonic acid?
The IUPAC name of [(2R)-2-amino-2-cyanoethyl] 4-methylbenzenesulfonate;4-methylcyclohexa-2,4-diene-1-sulfonic acid (CID 121005454) is [(2R)-2-amino-2-cyanoethyl] 4-methylbenzenesulfonate;4-methylcyclohexa-2,4-diene-1-sulfonic acid.
What is the SMILES notation for [(2R)-2-amino-2-cyanoethyl] 4-methylbenzenesulfonate;4-methylcyclohexa-2,4-diene-1-sulfonic acid?
The canonical SMILES for [(2R)-2-amino-2-cyanoethyl] 4-methylbenzenesulfonate;4-methylcyclohexa-2,4-diene-1-sulfonic acid is CC1=CCC(S(=O)(=O)O)C=C1.Cc1ccc(S(=O)(=O)OC[C@H](N)C#N)cc1.
What is the InChIKey of [(2R)-2-amino-2-cyanoethyl] 4-methylbenzenesulfonate;4-methylcyclohexa-2,4-diene-1-sulfonic acid?
The InChIKey is NWFLJOLYTMUEIB-SBSPUUFOSA-N. The full InChI is InChI=1S/C10H12N2O3S.C7H10O3S/c1-8-2-4-10(5-3-8)16(13,14)15-7-9(12)6-11;1-6-2-4-7(5-3-6)11(8,9)10/h2-5,9H,7,12H2,1H3;2-4,7H,5H2,1H3,(H,8,9,10)/t9-;/m1./s1.
What are the key properties of [(2R)-2-amino-2-cyanoethyl] 4-methylbenzenesulfonate;4-methylcyclohexa-2,4-diene-1-sulfonic acid?
[(2R)-2-amino-2-cyanoethyl] 4-methylbenzenesulfonate;4-methylcyclohexa-2,4-diene-1-sulfonic acid has a molecular weight of 414.51 g/mol, XLogP of 1.70, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-amino-2-cyanoethyl] 4-methylbenzenesulfonate;4-methylcyclohexa-2,4-diene-1-sulfonic acid is sourced from PubChem (CID 121005454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).