4-chloro-3-(2-methoxyethylsulfamoylamino)benzoic acid

C10H13ClN2O5S — CID 114814349

IUPAC4-chloro-3-(2-methoxyethylsulfamoylamino)benzoic acid
SMILESCOCCNS(=O)(=O)Nc1cc(C(=O)O)ccc1Cl
InChIInChI=1S/C10H13ClN2O5S/c1-18-5-4-12-19(16,17)13-9-6-7(10(14)15)2-3-8(9)11/h2-3,6,12-13H,4-5H2,1H3,(H,14,15)
InChIKeyNLAKOOSIIGIIDQ-UHFFFAOYSA-N
MW308.74 g/mol
LogP0.93
Rot. Bonds7

About 4-chloro-3-(2-methoxyethylsulfamoylamino)benzoic acid

4-chloro-3-(2-methoxyethylsulfamoylamino)benzoic acid (PubChem CID 114814349) has the molecular formula C10H13ClN2O5S and a molecular weight of 308.74 g/mol. Its IUPAC name is 4-chloro-3-(2-methoxyethylsulfamoylamino)benzoic acid.

Molecular Properties

Compound Name4-chloro-3-(2-methoxyethylsulfamoylamino)benzoic acid
PubChem CID114814349
Molecular FormulaC10H13ClN2O5S
Molecular Weight308.74 g/mol
Exact Mass308.02
IUPAC Name4-chloro-3-(2-methoxyethylsulfamoylamino)benzoic acid
SMILESCOCCNS(=O)(=O)Nc1cc(C(=O)O)ccc1Cl
InChIInChI=1S/C10H13ClN2O5S/c1-18-5-4-12-19(16,17)13-9-6-7(10(14)15)2-3-8(9)11/h2-3,6,12-13H,4-5H2,1H3,(H,14,15)
InChIKeyNLAKOOSIIGIIDQ-UHFFFAOYSA-N
XLogP0.93
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.74
LogP ≤ 50.93
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

4-chloro-3-(2-methoxyethylsulfonylamino)benzoic acid
CID 55010075
5-(2-methoxyethylsulfamoylamino)benzene-1,3-dicarboxylic acid
CID 114814430
2-chloro-6-(2-methoxyethylsulfamoylamino)phenol
CID 114815567
5-fluoro-2-(2-methoxyethylsulfamoylamino)benzoic acid
CID 114814358
4-amino-2-(2-methoxyethylsulfamoylamino)benzoic acid
CID 114814171
4-chloro-3-(3-methoxypropylsulfamoyl)benzoic acid
CID 19096061
3-[(2-methoxyethylsulfamoylamino)methyl]benzoic acid
CID 114814467
4-chloro-3-[[2-(4-methoxybutylamino)acetyl]amino]benzoic acid
CID 103244317
1-[4-chloro-3-(2-methoxyethylamino)phenyl]ethanone
CID 82535653
5-(2-methoxyethylsulfamoylamino)-3-methylthiophene-2-carboxylic acid
CID 114814326
3-[5-chloro-2-(2-methoxyethylsulfamoylamino)phenyl]prop-2-yn-1-ol
CID 114816474
4-methoxy-3-(2,2,2-trifluoroethylsulfamoylamino)benzoic acid
CID 114806155

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(2-methoxyethylsulfamoylamino)benzoic acid?
The IUPAC name of 4-chloro-3-(2-methoxyethylsulfamoylamino)benzoic acid (CID 114814349) is 4-chloro-3-(2-methoxyethylsulfamoylamino)benzoic acid.
What is the SMILES notation for 4-chloro-3-(2-methoxyethylsulfamoylamino)benzoic acid?
The canonical SMILES for 4-chloro-3-(2-methoxyethylsulfamoylamino)benzoic acid is COCCNS(=O)(=O)Nc1cc(C(=O)O)ccc1Cl.
What is the InChIKey of 4-chloro-3-(2-methoxyethylsulfamoylamino)benzoic acid?
The InChIKey is NLAKOOSIIGIIDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClN2O5S/c1-18-5-4-12-19(16,17)13-9-6-7(10(14)15)2-3-8(9)11/h2-3,6,12-13H,4-5H2,1H3,(H,14,15).
What are the key properties of 4-chloro-3-(2-methoxyethylsulfamoylamino)benzoic acid?
4-chloro-3-(2-methoxyethylsulfamoylamino)benzoic acid has a molecular weight of 308.74 g/mol, XLogP of 0.93, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(2-methoxyethylsulfamoylamino)benzoic acid is sourced from PubChem (CID 114814349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).