methyl 3-(2,2-dimethylbutanoylamino)benzenesulfonate

C13H19NO4S — CID 59464563

IUPACmethyl 3-(2,2-dimethylbutanoylamino)benzenesulfonate
SMILESCCC(C)(C)C(=O)Nc1cccc(S(=O)(=O)OC)c1
InChIInChI=1S/C13H19NO4S/c1-5-13(2,3)12(15)14-10-7-6-8-11(9-10)19(16,17)18-4/h6-9H,5H2,1-4H3,(H,14,15)
InChIKeyHSXUIHMISQFCTP-UHFFFAOYSA-N
MW285.37 g/mol
LogP2.40
Rot. Bonds5

About methyl 3-(2,2-dimethylbutanoylamino)benzenesulfonate

methyl 3-(2,2-dimethylbutanoylamino)benzenesulfonate (PubChem CID 59464563) has the molecular formula C13H19NO4S and a molecular weight of 285.37 g/mol. Its IUPAC name is methyl 3-(2,2-dimethylbutanoylamino)benzenesulfonate.

Molecular Properties

Compound Namemethyl 3-(2,2-dimethylbutanoylamino)benzenesulfonate
PubChem CID59464563
Molecular FormulaC13H19NO4S
Molecular Weight285.37 g/mol
Exact Mass285.10
IUPAC Namemethyl 3-(2,2-dimethylbutanoylamino)benzenesulfonate
SMILESCCC(C)(C)C(=O)Nc1cccc(S(=O)(=O)OC)c1
InChIInChI=1S/C13H19NO4S/c1-5-13(2,3)12(15)14-10-7-6-8-11(9-10)19(16,17)18-4/h6-9H,5H2,1-4H3,(H,14,15)
InChIKeyHSXUIHMISQFCTP-UHFFFAOYSA-N
XLogP2.40
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,2-dimethyl-N-(3-methylphenyl)butanamide
CID 669985
N-(3-bromophenyl)-2,2-dimethylbutanamide
CID 670009
2,2-dimethyl-N-[3-(trifluoromethyl)phenyl]butanamide
CID 669889
N-[3-(ethylaminomethyl)phenyl]-2,2-dimethylbutanamide
CID 55102725
2-[3-(2,2-dimethylbutanoylamino)phenoxy]acetic acid
CID 62678206
(3-acetamidophenyl)sulfonyl 3-acetamidobenzenesulfonate
CID 57013358
2,2-dimethyl-N-[3-[(2-phenylacetyl)amino]phenyl]butanamide
CID 160938577
2-amino-2-methyl-N-[3-(methylsulfamoyl)phenyl]butanamide
CID 79797461
N-(3-methoxy-4-sulfamoylphenyl)-2,2-dimethylbutanamide
CID 62677873
dimethyl benzene-1,3-disulfonate
CID 19918774
2-(ethylamino)-2-methyl-N-(3-sulfamoylphenyl)propanamide
CID 55121317
methyl 2,2-dimethyl-3-[(3-methylsulfonylphenyl)carbamoylamino]propanoate
CID 122143204

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2,2-dimethylbutanoylamino)benzenesulfonate?
The IUPAC name of methyl 3-(2,2-dimethylbutanoylamino)benzenesulfonate (CID 59464563) is methyl 3-(2,2-dimethylbutanoylamino)benzenesulfonate.
What is the SMILES notation for methyl 3-(2,2-dimethylbutanoylamino)benzenesulfonate?
The canonical SMILES for methyl 3-(2,2-dimethylbutanoylamino)benzenesulfonate is CCC(C)(C)C(=O)Nc1cccc(S(=O)(=O)OC)c1.
What is the InChIKey of methyl 3-(2,2-dimethylbutanoylamino)benzenesulfonate?
The InChIKey is HSXUIHMISQFCTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4S/c1-5-13(2,3)12(15)14-10-7-6-8-11(9-10)19(16,17)18-4/h6-9H,5H2,1-4H3,(H,14,15).
What are the key properties of methyl 3-(2,2-dimethylbutanoylamino)benzenesulfonate?
methyl 3-(2,2-dimethylbutanoylamino)benzenesulfonate has a molecular weight of 285.37 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2,2-dimethylbutanoylamino)benzenesulfonate is sourced from PubChem (CID 59464563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).