methyl 2-aminobenzoate;propan-2-ylsulfamic acid

C11H18N2O5S — CID 175033943

IUPACmethyl 2-aminobenzoate;propan-2-ylsulfamic acid
SMILESCC(C)NS(=O)(=O)O.COC(=O)c1ccccc1N
InChIInChI=1S/C8H9NO2.C3H9NO3S/c1-11-8(10)6-4-2-3-5-7(6)9;1-3(2)4-8(5,6)7/h2-5H,9H2,1H3;3-4H,1-2H3,(H,5,6,7)
InChIKeyAWXWYPDYCNJKIA-UHFFFAOYSA-N
MW290.34 g/mol
LogP0.84
Rot. Bonds3

About methyl 2-aminobenzoate;propan-2-ylsulfamic acid

methyl 2-aminobenzoate;propan-2-ylsulfamic acid (PubChem CID 175033943) has the molecular formula C11H18N2O5S and a molecular weight of 290.34 g/mol. Its IUPAC name is methyl 2-aminobenzoate;propan-2-ylsulfamic acid.

Molecular Properties

Compound Namemethyl 2-aminobenzoate;propan-2-ylsulfamic acid
PubChem CID175033943
Molecular FormulaC11H18N2O5S
Molecular Weight290.34 g/mol
Exact Mass290.09
IUPAC Namemethyl 2-aminobenzoate;propan-2-ylsulfamic acid
SMILESCC(C)NS(=O)(=O)O.COC(=O)c1ccccc1N
InChIInChI=1S/C8H9NO2.C3H9NO3S/c1-11-8(10)6-4-2-3-5-7(6)9;1-3(2)4-8(5,6)7/h2-5H,9H2,1H3;3-4H,1-2H3,(H,5,6,7)
InChIKeyAWXWYPDYCNJKIA-UHFFFAOYSA-N
XLogP0.84
TPSA118.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 50.84
H-Bond Donors ≤ 53
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

hydrogen sulfite;methyl 2-aminobenzoate
CID 175096987
methyl 2-(2-aminobenzoyl)benzoate
CID 83381352
4-aminobenzoic acid;methyl 2-aminobenzoate
CID 174874321
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
methyl 2-[(1S)-1-aminoethyl]benzoate
CID 130987830
dimethyl 3-aminobenzene-1,2-dicarboxylate
CID 13399384
dimethyl benzene-1,2-dicarboxylate;methane
CID 161056666
(1-amino-1-oxopropan-2-yl) 2-aminobenzoate
CID 60625431
methyl 2-sulfanylbenzoate;sulfuryl dichloride
CID 87177187
4-methylpentan-2-yl 2-aminobenzoate
CID 61278616
methyl 3-amino-2-(3-methylbutan-2-yloxy)benzoate
CID 112579913
CID 143927120
CID 143927120

Frequently Asked Questions

What is the IUPAC name of methyl 2-aminobenzoate;propan-2-ylsulfamic acid?
The IUPAC name of methyl 2-aminobenzoate;propan-2-ylsulfamic acid (CID 175033943) is methyl 2-aminobenzoate;propan-2-ylsulfamic acid.
What is the SMILES notation for methyl 2-aminobenzoate;propan-2-ylsulfamic acid?
The canonical SMILES for methyl 2-aminobenzoate;propan-2-ylsulfamic acid is CC(C)NS(=O)(=O)O.COC(=O)c1ccccc1N.
What is the InChIKey of methyl 2-aminobenzoate;propan-2-ylsulfamic acid?
The InChIKey is AWXWYPDYCNJKIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO2.C3H9NO3S/c1-11-8(10)6-4-2-3-5-7(6)9;1-3(2)4-8(5,6)7/h2-5H,9H2,1H3;3-4H,1-2H3,(H,5,6,7).
What are the key properties of methyl 2-aminobenzoate;propan-2-ylsulfamic acid?
methyl 2-aminobenzoate;propan-2-ylsulfamic acid has a molecular weight of 290.34 g/mol, XLogP of 0.84, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-aminobenzoate;propan-2-ylsulfamic acid is sourced from PubChem (CID 175033943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).