5-acetamido-2-amino-3-chlorobenzenesulfonic acid

C8H9ClN2O4S — CID 101429249

IUPAC5-acetamido-2-amino-3-chlorobenzenesulfonic acid
SMILESCC(=O)Nc1cc(Cl)c(N)c(S(=O)(=O)O)c1
InChIInChI=1S/C8H9ClN2O4S/c1-4(12)11-5-2-6(9)8(10)7(3-5)16(13,14)15/h2-3H,10H2,1H3,(H,11,12)(H,13,14,15)
InChIKeyOLJINZLJIVBQDY-UHFFFAOYSA-N
MW264.69 g/mol
LogP1.13
Rot. Bonds2

About 5-acetamido-2-amino-3-chlorobenzenesulfonic acid

5-acetamido-2-amino-3-chlorobenzenesulfonic acid (PubChem CID 101429249) has the molecular formula C8H9ClN2O4S and a molecular weight of 264.69 g/mol. Its IUPAC name is 5-acetamido-2-amino-3-chlorobenzenesulfonic acid.

Molecular Properties

Compound Name5-acetamido-2-amino-3-chlorobenzenesulfonic acid
PubChem CID101429249
Molecular FormulaC8H9ClN2O4S
Molecular Weight264.69 g/mol
Exact Mass264.00
IUPAC Name5-acetamido-2-amino-3-chlorobenzenesulfonic acid
SMILESCC(=O)Nc1cc(Cl)c(N)c(S(=O)(=O)O)c1
InChIInChI=1S/C8H9ClN2O4S/c1-4(12)11-5-2-6(9)8(10)7(3-5)16(13,14)15/h2-3H,10H2,1H3,(H,11,12)(H,13,14,15)
InChIKeyOLJINZLJIVBQDY-UHFFFAOYSA-N
XLogP1.13
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.69
LogP ≤ 51.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

N-(3-amino-5-chloro-4-hydroxyphenyl)acetamide
CID 70464969
5-acetamido-2-amino-4-chlorobenzenesulfonic acid
CID 23374009
N-[4-[(4-amino-3,5-dichlorophenyl)sulfamoyl]phenyl]acetamide
CID 8538672
N-(3,5-dichloro-4-iodophenyl)acetamide
CID 156599788
N-(3,5-diacetamidophenyl)acetamide
CID 12731559
2-acetamido-N-(4-amino-3,5-dichlorophenyl)-3-methylbutanamide
CID 46665139
N-(4,5-dichloro-2-sulfamoylphenyl)acetamide
CID 154352075
N-(3,5-dichloro-4-cyanophenyl)acetamide
CID 134176863
2-acetamido-4-aminobenzenesulfonic acid
CID 19766995
2-amino-5-(3-chloro-4-methyl-5-sulfoanilino)-5-oxopentanoic acid
CID 54587968
2-amino-3-[(3-chloro-4-methyl-5-sulfophenyl)carbamoyloxy]propanoic acid
CID 54587970
N-(4-acetyl-3-chloro-5-methylphenyl)acetamide;1-(4-amino-2-chloro-6-methylphenyl)ethanone
CID 158053967

Frequently Asked Questions

What is the IUPAC name of 5-acetamido-2-amino-3-chlorobenzenesulfonic acid?
The IUPAC name of 5-acetamido-2-amino-3-chlorobenzenesulfonic acid (CID 101429249) is 5-acetamido-2-amino-3-chlorobenzenesulfonic acid.
What is the SMILES notation for 5-acetamido-2-amino-3-chlorobenzenesulfonic acid?
The canonical SMILES for 5-acetamido-2-amino-3-chlorobenzenesulfonic acid is CC(=O)Nc1cc(Cl)c(N)c(S(=O)(=O)O)c1.
What is the InChIKey of 5-acetamido-2-amino-3-chlorobenzenesulfonic acid?
The InChIKey is OLJINZLJIVBQDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClN2O4S/c1-4(12)11-5-2-6(9)8(10)7(3-5)16(13,14)15/h2-3H,10H2,1H3,(H,11,12)(H,13,14,15).
What are the key properties of 5-acetamido-2-amino-3-chlorobenzenesulfonic acid?
5-acetamido-2-amino-3-chlorobenzenesulfonic acid has a molecular weight of 264.69 g/mol, XLogP of 1.13, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetamido-2-amino-3-chlorobenzenesulfonic acid is sourced from PubChem (CID 101429249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).