(2-methyl-4-oxopentan-2-yl)azanium;2-sulfamoylbenzoate

C13H20N2O5S — CID 139077111

IUPAC(2-methyl-4-oxopentan-2-yl)azanium;2-sulfamoylbenzoate
SMILESCC(=O)CC(C)(C)[NH3+].NS(=O)(=O)c1ccccc1C(=O)[O-]
InChIInChI=1S/C7H7NO4S.C6H13NO/c8-13(11,12)6-4-2-1-3-5(6)7(9)10;1-5(8)4-6(2,3)7/h1-4H,(H,9,10)(H2,8,11,12);4,7H2,1-3H3
InChIKeyCQQJCNPJJDRTCI-UHFFFAOYSA-N
MW316.38 g/mol
LogP-1.32
Rot. Bonds4

About (2-methyl-4-oxopentan-2-yl)azanium;2-sulfamoylbenzoate

(2-methyl-4-oxopentan-2-yl)azanium;2-sulfamoylbenzoate (PubChem CID 139077111) has the molecular formula C13H20N2O5S and a molecular weight of 316.38 g/mol. Its IUPAC name is (2-methyl-4-oxopentan-2-yl)azanium;2-sulfamoylbenzoate.

Molecular Properties

Compound Name(2-methyl-4-oxopentan-2-yl)azanium;2-sulfamoylbenzoate
PubChem CID139077111
Molecular FormulaC13H20N2O5S
Molecular Weight316.38 g/mol
Exact Mass316.11
IUPAC Name(2-methyl-4-oxopentan-2-yl)azanium;2-sulfamoylbenzoate
SMILESCC(=O)CC(C)(C)[NH3+].NS(=O)(=O)c1ccccc1C(=O)[O-]
InChIInChI=1S/C7H7NO4S.C6H13NO/c8-13(11,12)6-4-2-1-3-5(6)7(9)10;1-5(8)4-6(2,3)7/h1-4H,(H,9,10)(H2,8,11,12);4,7H2,1-3H3
InChIKeyCQQJCNPJJDRTCI-UHFFFAOYSA-N
XLogP-1.32
TPSA145.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 5-1.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-sulfamoylphenyl)sulfanylbenzoate
CID 6924052
magnesium bis(2-sulfobenzoate)
CID 141193251
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CID 21449237
N-butan-2-yl-N-methyl-2-sulfamoylbenzamide
CID 43273244
N-(3-methylbutyl)-2-sulfamoylbenzamide
CID 43164717
decyl 2-sulfamoylbenzoate
CID 139665617
lithium 2-prop-1-en-2-ylbenzoate
CID 102161119
2-tert-butylsulfonylbenzene-1,3-dicarboxylate
CID 7196595
2-aminobenzoate;ethylazanium
CID 160595326
trimagnesium;phthalate
CID 142758668
nickel(2+);phthalate
CID 15798393
lead(2+) dihydride;phthalate
CID 155293254

Frequently Asked Questions

What is the IUPAC name of (2-methyl-4-oxopentan-2-yl)azanium;2-sulfamoylbenzoate?
The IUPAC name of (2-methyl-4-oxopentan-2-yl)azanium;2-sulfamoylbenzoate (CID 139077111) is (2-methyl-4-oxopentan-2-yl)azanium;2-sulfamoylbenzoate.
What is the SMILES notation for (2-methyl-4-oxopentan-2-yl)azanium;2-sulfamoylbenzoate?
The canonical SMILES for (2-methyl-4-oxopentan-2-yl)azanium;2-sulfamoylbenzoate is CC(=O)CC(C)(C)[NH3+].NS(=O)(=O)c1ccccc1C(=O)[O-].
What is the InChIKey of (2-methyl-4-oxopentan-2-yl)azanium;2-sulfamoylbenzoate?
The InChIKey is CQQJCNPJJDRTCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO4S.C6H13NO/c8-13(11,12)6-4-2-1-3-5(6)7(9)10;1-5(8)4-6(2,3)7/h1-4H,(H,9,10)(H2,8,11,12);4,7H2,1-3H3.
What are the key properties of (2-methyl-4-oxopentan-2-yl)azanium;2-sulfamoylbenzoate?
(2-methyl-4-oxopentan-2-yl)azanium;2-sulfamoylbenzoate has a molecular weight of 316.38 g/mol, XLogP of -1.32, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-4-oxopentan-2-yl)azanium;2-sulfamoylbenzoate is sourced from PubChem (CID 139077111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).