[6-amino-5-[(Z)-prop-1-enyl]-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylbenzenesulfonate

C19H21NO5S — CID 87781178

IUPAC[6-amino-5-[(Z)-prop-1-enyl]-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylbenzenesulfonate
SMILESC/C=C\c1c(N)ccc2c1OC(COS(=O)(=O)c1ccc(C)cc1)CO2
InChIInChI=1S/C19H21NO5S/c1-3-4-16-17(20)9-10-18-19(16)25-14(11-23-18)12-24-26(21,22)15-7-5-13(2)6-8-15/h3-10,14H,11-12,20H2,1-2H3/b4-3-
InChIKeyUUBXQMVVFPQXMN-ARJAWSKDSA-N
MW375.45 g/mol
LogP3.16
Rot. Bonds5

About [6-amino-5-[(Z)-prop-1-enyl]-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylbenzenesulfonate

[6-amino-5-[(Z)-prop-1-enyl]-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylbenzenesulfonate (PubChem CID 87781178) has the molecular formula C19H21NO5S and a molecular weight of 375.45 g/mol. Its IUPAC name is [6-amino-5-[(Z)-prop-1-enyl]-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[6-amino-5-[(Z)-prop-1-enyl]-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylbenzenesulfonate
PubChem CID87781178
Molecular FormulaC19H21NO5S
Molecular Weight375.45 g/mol
Exact Mass375.11
IUPAC Name[6-amino-5-[(Z)-prop-1-enyl]-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylbenzenesulfonate
SMILESC/C=C\c1c(N)ccc2c1OC(COS(=O)(=O)c1ccc(C)cc1)CO2
InChIInChI=1S/C19H21NO5S/c1-3-4-16-17(20)9-10-18-19(16)25-14(11-23-18)12-24-26(21,22)15-7-5-13(2)6-8-15/h3-10,14H,11-12,20H2,1-2H3/b4-3-
InChIKeyUUBXQMVVFPQXMN-ARJAWSKDSA-N
XLogP3.16
TPSA87.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [6-amino-5-[(Z)-prop-1-enyl]-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylbenzenesulfonate with MolForge

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Related Compounds

[(3R)-5,6-diamino-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylbenzenesulfonate
CID 11302542
[(2S)-2,3-dihydrofuro[2,3-h][1,4]benzodioxin-2-yl]methyl 4-methylbenzenesulfonate
CID 87955105
[(3R)-5-(2-cyanoethenyl)-6-nitro-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylbenzenesulfonate
CID 86586359
[(2R)-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methyl 4-methylbenzenesulfonate
CID 11280604
[(8R)-2-methyl-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzoxazol-8-yl]methyl 4-methylbenzenesulfonate
CID 11245807
[(2S)-7-amino-6-methoxy-2,3-dihydro-1,4-benzodioxin-2-yl]methyl 4-methylbenzenesulfonate
CID 86586357
[(2R)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methyl 4-methylbenzenesulfonate
CID 12042423
[(8R)-2-ethyl-7,8-dihydro-3H-[1,4]dioxino[2,3-e]benzimidazol-8-yl]methyl 4-methylbenzenesulfonate
CID 86586538
[6-nitro-5-(2-nitrobut-1-enyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylbenzenesulfonate
CID 86586528
[(6S)-6,7-dihydro-[1,3]dioxolo[4,5-g][1,4]benzodioxin-6-yl]methyl 4-methylbenzenesulfonate
CID 2729114
(6-bromo-2,3-dihydro-1,4-benzodioxin-3-yl)methyl 4-methylbenzenesulfonate
CID 23284889
[(3R)-6-bromo-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylbenzenesulfonate
CID 54071671

Frequently Asked Questions

What is the IUPAC name of [6-amino-5-[(Z)-prop-1-enyl]-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [6-amino-5-[(Z)-prop-1-enyl]-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylbenzenesulfonate (CID 87781178) is [6-amino-5-[(Z)-prop-1-enyl]-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [6-amino-5-[(Z)-prop-1-enyl]-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [6-amino-5-[(Z)-prop-1-enyl]-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylbenzenesulfonate is C/C=C\c1c(N)ccc2c1OC(COS(=O)(=O)c1ccc(C)cc1)CO2.
What is the InChIKey of [6-amino-5-[(Z)-prop-1-enyl]-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is UUBXQMVVFPQXMN-ARJAWSKDSA-N. The full InChI is InChI=1S/C19H21NO5S/c1-3-4-16-17(20)9-10-18-19(16)25-14(11-23-18)12-24-26(21,22)15-7-5-13(2)6-8-15/h3-10,14H,11-12,20H2,1-2H3/b4-3-.
What are the key properties of [6-amino-5-[(Z)-prop-1-enyl]-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylbenzenesulfonate?
[6-amino-5-[(Z)-prop-1-enyl]-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 375.45 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-amino-5-[(Z)-prop-1-enyl]-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 87781178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).