3-(2-acetamidoethylsulfamoyl)-2-methylbenzoic acid

C12H16N2O5S — CID 63742484

IUPAC3-(2-acetamidoethylsulfamoyl)-2-methylbenzoic acid
SMILESCC(=O)NCCNS(=O)(=O)c1cccc(C(=O)O)c1C
InChIInChI=1S/C12H16N2O5S/c1-8-10(12(16)17)4-3-5-11(8)20(18,19)14-7-6-13-9(2)15/h3-5,14H,6-7H2,1-2H3,(H,13,15)(H,16,17)
InChIKeyCWFDIYHUQHTMGP-UHFFFAOYSA-N
MW300.34 g/mol
LogP0.11
Rot. Bonds6

About 3-(2-acetamidoethylsulfamoyl)-2-methylbenzoic acid

3-(2-acetamidoethylsulfamoyl)-2-methylbenzoic acid (PubChem CID 63742484) has the molecular formula C12H16N2O5S and a molecular weight of 300.34 g/mol. Its IUPAC name is 3-(2-acetamidoethylsulfamoyl)-2-methylbenzoic acid.

Molecular Properties

Compound Name3-(2-acetamidoethylsulfamoyl)-2-methylbenzoic acid
PubChem CID63742484
Molecular FormulaC12H16N2O5S
Molecular Weight300.34 g/mol
Exact Mass300.08
IUPAC Name3-(2-acetamidoethylsulfamoyl)-2-methylbenzoic acid
SMILESCC(=O)NCCNS(=O)(=O)c1cccc(C(=O)O)c1C
InChIInChI=1S/C12H16N2O5S/c1-8-10(12(16)17)4-3-5-11(8)20(18,19)14-7-6-13-9(2)15/h3-5,14H,6-7H2,1-2H3,(H,13,15)(H,16,17)
InChIKeyCWFDIYHUQHTMGP-UHFFFAOYSA-N
XLogP0.11
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 50.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[(3-chloro-2-methylphenyl)sulfonylamino]ethyl]acetamide
CID 39621833
3-(but-3-enylsulfamoyl)-2-methylbenzoic acid
CID 113465362
3-(3-methoxypropylsulfamoyl)-2-methylbenzoic acid
CID 55230128
3-(4-hydroxypentylsulfamoyl)-2-methylbenzoic acid
CID 106120528
3-(cyanomethylsulfamoyl)-2-methylbenzoic acid
CID 63743988
3-(hex-5-ynylsulfamoyl)-2-methylbenzoic acid
CID 106208962
2-methyl-3-(3-propoxypropylsulfamoyl)benzoic acid
CID 82941000
3-[2-(furan-2-yl)ethylsulfamoyl]-2-methylbenzoic acid
CID 63743675
3-(2,3-dimethylbutylsulfamoyl)-2-methylbenzoic acid
CID 64570035
3-[(2,3-dihydroxy-2-methylpropyl)sulfamoyl]-2-methylbenzoic acid
CID 66186486
N-[2-[[2-(methylamino)phenyl]sulfonylamino]ethyl]acetamide
CID 55043683
3-(2,2-dimethoxyethylsulfamoyl)-2-methylbenzoic acid
CID 79548241

Frequently Asked Questions

What is the IUPAC name of 3-(2-acetamidoethylsulfamoyl)-2-methylbenzoic acid?
The IUPAC name of 3-(2-acetamidoethylsulfamoyl)-2-methylbenzoic acid (CID 63742484) is 3-(2-acetamidoethylsulfamoyl)-2-methylbenzoic acid.
What is the SMILES notation for 3-(2-acetamidoethylsulfamoyl)-2-methylbenzoic acid?
The canonical SMILES for 3-(2-acetamidoethylsulfamoyl)-2-methylbenzoic acid is CC(=O)NCCNS(=O)(=O)c1cccc(C(=O)O)c1C.
What is the InChIKey of 3-(2-acetamidoethylsulfamoyl)-2-methylbenzoic acid?
The InChIKey is CWFDIYHUQHTMGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O5S/c1-8-10(12(16)17)4-3-5-11(8)20(18,19)14-7-6-13-9(2)15/h3-5,14H,6-7H2,1-2H3,(H,13,15)(H,16,17).
What are the key properties of 3-(2-acetamidoethylsulfamoyl)-2-methylbenzoic acid?
3-(2-acetamidoethylsulfamoyl)-2-methylbenzoic acid has a molecular weight of 300.34 g/mol, XLogP of 0.11, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-acetamidoethylsulfamoyl)-2-methylbenzoic acid is sourced from PubChem (CID 63742484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).