[5-(2-aminophenyl)-2-methyl-1,3-dioxolan-4-yl]-methylsulfamic acid

C11H16N2O5S — CID 129068489

IUPAC[5-(2-aminophenyl)-2-methyl-1,3-dioxolan-4-yl]-methylsulfamic acid
SMILESCC1OC(c2ccccc2N)C(N(C)S(=O)(=O)O)O1
InChIInChI=1S/C11H16N2O5S/c1-7-17-10(8-5-3-4-6-9(8)12)11(18-7)13(2)19(14,15)16/h3-7,10-11H,12H2,1-2H3,(H,14,15,16)
InChIKeyINYWQKJXNUGBMS-UHFFFAOYSA-N
MW288.32 g/mol
LogP0.76
Rot. Bonds3

About [5-(2-aminophenyl)-2-methyl-1,3-dioxolan-4-yl]-methylsulfamic acid

[5-(2-aminophenyl)-2-methyl-1,3-dioxolan-4-yl]-methylsulfamic acid (PubChem CID 129068489) has the molecular formula C11H16N2O5S and a molecular weight of 288.32 g/mol. Its IUPAC name is [5-(2-aminophenyl)-2-methyl-1,3-dioxolan-4-yl]-methylsulfamic acid.

Molecular Properties

Compound Name[5-(2-aminophenyl)-2-methyl-1,3-dioxolan-4-yl]-methylsulfamic acid
PubChem CID129068489
Molecular FormulaC11H16N2O5S
Molecular Weight288.32 g/mol
Exact Mass288.08
IUPAC Name[5-(2-aminophenyl)-2-methyl-1,3-dioxolan-4-yl]-methylsulfamic acid
SMILESCC1OC(c2ccccc2N)C(N(C)S(=O)(=O)O)O1
InChIInChI=1S/C11H16N2O5S/c1-7-17-10(8-5-3-4-6-9(8)12)11(18-7)13(2)19(14,15)16/h3-7,10-11H,12H2,1-2H3,(H,14,15,16)
InChIKeyINYWQKJXNUGBMS-UHFFFAOYSA-N
XLogP0.76
TPSA102.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.32
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[5-(2,4-dichlorophenyl)-2-methyl-1,3-dioxolan-4-yl]-methylsulfamic acid
CID 129068448
[5-(2,6-dichlorophenyl)-2-methyl-1,3-dioxolan-4-yl]-methylsulfamic acid
CID 129068497
2-(3-methyloxiran-2-yl)aniline
CID 163937160
[2,2-diethyl-5-(2-fluorophenyl)-1,3-dioxolan-4-yl]-methylsulfamic acid
CID 129068419
methyl-[5-(2-nitrophenyl)-2-oxo-1,3-dioxolan-4-yl]sulfamic acid
CID 129068463
(3S,5R)-3-(2-aminophenyl)-5-methylpyrrolidin-2-one
CID 97355958
2-[(2R,4R,5S,6S)-2,5,6-trimethyl-1,3-dioxan-4-yl]phenol
CID 98170311
3-(2-aminophenyl)-N-ethyloxiran-2-amine
CID 123178084
2-(3-ethenyloxiran-2-yl)aniline
CID 139629004
2-ethylaniline;sulfuric acid
CID 67820112
[5-(2-aminophenyl)-2,2-diethyl-1,3-dioxolan-4-yl]methyl sulfamate
CID 90026561
2-aminophenol;ethane;methane
CID 158189798

Frequently Asked Questions

What is the IUPAC name of [5-(2-aminophenyl)-2-methyl-1,3-dioxolan-4-yl]-methylsulfamic acid?
The IUPAC name of [5-(2-aminophenyl)-2-methyl-1,3-dioxolan-4-yl]-methylsulfamic acid (CID 129068489) is [5-(2-aminophenyl)-2-methyl-1,3-dioxolan-4-yl]-methylsulfamic acid.
What is the SMILES notation for [5-(2-aminophenyl)-2-methyl-1,3-dioxolan-4-yl]-methylsulfamic acid?
The canonical SMILES for [5-(2-aminophenyl)-2-methyl-1,3-dioxolan-4-yl]-methylsulfamic acid is CC1OC(c2ccccc2N)C(N(C)S(=O)(=O)O)O1.
What is the InChIKey of [5-(2-aminophenyl)-2-methyl-1,3-dioxolan-4-yl]-methylsulfamic acid?
The InChIKey is INYWQKJXNUGBMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O5S/c1-7-17-10(8-5-3-4-6-9(8)12)11(18-7)13(2)19(14,15)16/h3-7,10-11H,12H2,1-2H3,(H,14,15,16).
What are the key properties of [5-(2-aminophenyl)-2-methyl-1,3-dioxolan-4-yl]-methylsulfamic acid?
[5-(2-aminophenyl)-2-methyl-1,3-dioxolan-4-yl]-methylsulfamic acid has a molecular weight of 288.32 g/mol, XLogP of 0.76, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-aminophenyl)-2-methyl-1,3-dioxolan-4-yl]-methylsulfamic acid is sourced from PubChem (CID 129068489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).