2-acetamido-5-amino-4-methoxybenzenesulfonic acid

C9H12N2O5S — CID 154133379

IUPAC2-acetamido-5-amino-4-methoxybenzenesulfonic acid
SMILESCOc1cc(NC(C)=O)c(S(=O)(=O)O)cc1N
InChIInChI=1S/C9H12N2O5S/c1-5(12)11-7-4-8(16-2)6(10)3-9(7)17(13,14)15/h3-4H,10H2,1-2H3,(H,11,12)(H,13,14,15)
InChIKeyNFCYUGLRXTXNBI-UHFFFAOYSA-N
MW260.27 g/mol
LogP0.48
Rot. Bonds3

About 2-acetamido-5-amino-4-methoxybenzenesulfonic acid

2-acetamido-5-amino-4-methoxybenzenesulfonic acid (PubChem CID 154133379) has the molecular formula C9H12N2O5S and a molecular weight of 260.27 g/mol. Its IUPAC name is 2-acetamido-5-amino-4-methoxybenzenesulfonic acid.

Molecular Properties

Compound Name2-acetamido-5-amino-4-methoxybenzenesulfonic acid
PubChem CID154133379
Molecular FormulaC9H12N2O5S
Molecular Weight260.27 g/mol
Exact Mass260.05
IUPAC Name2-acetamido-5-amino-4-methoxybenzenesulfonic acid
SMILESCOc1cc(NC(C)=O)c(S(=O)(=O)O)cc1N
InChIInChI=1S/C9H12N2O5S/c1-5(12)11-7-4-8(16-2)6(10)3-9(7)17(13,14)15/h3-4H,10H2,1-2H3,(H,11,12)(H,13,14,15)
InChIKeyNFCYUGLRXTXNBI-UHFFFAOYSA-N
XLogP0.48
TPSA118.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.27
LogP ≤ 50.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

5-amino-2-chloro-4-methoxybenzenesulfonic acid
CID 154102437
N-(2,4,5-trimethoxyphenyl)acetamide
CID 54074808
2-acetamido-4-aminobenzenesulfonic acid
CID 19766995
2-amino-5-methoxybenzene-1,4-disulfonic acid;benzene
CID 163746802
5-acetamido-2-amino-4-chlorobenzenesulfonic acid
CID 23374009
5-methoxy-4-methyl-2-(3-oxobutanoylamino)benzenesulfonic acid
CID 18365872
N-(2-chloro-4,5-dimethoxyphenyl)acetamide
CID 60709552
(2-acetamido-4,5-dimethoxyphenyl) acetate
CID 102408596
methyl N-(2-amino-4,5-dimethoxyphenyl)carbamate
CID 43551388
N-(4-amino-2,5-dimethoxyphenyl)methanesulfonamide
CID 57266401
4-amino-2-methoxy-5-sulfobenzoic acid
CID 88698300
3-acetamido-5-hydroxynaphthalene-2,7-disulfonic acid;3-amino-5-hydroxynaphthalene-2,7-disulfonic acid
CID 19105479

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-5-amino-4-methoxybenzenesulfonic acid?
The IUPAC name of 2-acetamido-5-amino-4-methoxybenzenesulfonic acid (CID 154133379) is 2-acetamido-5-amino-4-methoxybenzenesulfonic acid.
What is the SMILES notation for 2-acetamido-5-amino-4-methoxybenzenesulfonic acid?
The canonical SMILES for 2-acetamido-5-amino-4-methoxybenzenesulfonic acid is COc1cc(NC(C)=O)c(S(=O)(=O)O)cc1N.
What is the InChIKey of 2-acetamido-5-amino-4-methoxybenzenesulfonic acid?
The InChIKey is NFCYUGLRXTXNBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O5S/c1-5(12)11-7-4-8(16-2)6(10)3-9(7)17(13,14)15/h3-4H,10H2,1-2H3,(H,11,12)(H,13,14,15).
What are the key properties of 2-acetamido-5-amino-4-methoxybenzenesulfonic acid?
2-acetamido-5-amino-4-methoxybenzenesulfonic acid has a molecular weight of 260.27 g/mol, XLogP of 0.48, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-5-amino-4-methoxybenzenesulfonic acid is sourced from PubChem (CID 154133379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).