2-[(4-acetamidophenyl)sulfonylamino]-5-sulfobenzoic acid

C15H14N2O8S2 — CID 3753672

IUPAC2-[(4-acetamidophenyl)sulfonylamino]-5-sulfobenzoic acid
SMILESCC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)O)cc2C(=O)O)cc1
InChIInChI=1S/C15H14N2O8S2/c1-9(18)16-10-2-4-11(5-3-10)26(21,22)17-14-7-6-12(27(23,24)25)8-13(14)15(19)20/h2-8,17H,1H3,(H,16,18)(H,19,20)(H,23,24,25)
InChIKeyJLCPQHXCWCDUFZ-UHFFFAOYSA-N
MW414.42 g/mol
LogP1.39
Rot. Bonds6

About 2-[(4-acetamidophenyl)sulfonylamino]-5-sulfobenzoic acid

2-[(4-acetamidophenyl)sulfonylamino]-5-sulfobenzoic acid (PubChem CID 3753672) has the molecular formula C15H14N2O8S2 and a molecular weight of 414.42 g/mol. Its IUPAC name is 2-[(4-acetamidophenyl)sulfonylamino]-5-sulfobenzoic acid.

Molecular Properties

Compound Name2-[(4-acetamidophenyl)sulfonylamino]-5-sulfobenzoic acid
PubChem CID3753672
Molecular FormulaC15H14N2O8S2
Molecular Weight414.42 g/mol
Exact Mass414.02
IUPAC Name2-[(4-acetamidophenyl)sulfonylamino]-5-sulfobenzoic acid
SMILESCC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)O)cc2C(=O)O)cc1
InChIInChI=1S/C15H14N2O8S2/c1-9(18)16-10-2-4-11(5-3-10)26(21,22)17-14-7-6-12(27(23,24)25)8-13(14)15(19)20/h2-8,17H,1H3,(H,16,18)(H,19,20)(H,23,24,25)
InChIKeyJLCPQHXCWCDUFZ-UHFFFAOYSA-N
XLogP1.39
TPSA166.94 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.42
LogP ≤ 51.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-[(4-acetamidophenyl)sulfonylamino]benzoic acid
CID 3863821
2-[(4-acetamidophenyl)sulfonylamino]benzoate
CID 7040069
3-[(4-acetamidophenyl)sulfonylamino]-4-methylbenzoic acid
CID 2975645
4-acetamidobenzenesulfonic acid chloride
CID 53446633
4-[[4-acetamido-2-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid
CID 24591397
N-[4-[(4-acetamidophenyl)sulfonylsulfamoyl]phenyl]acetamide
CID 71349024
5-bromo-2-[(4-tert-butylphenyl)sulfonylamino]benzoic acid
CID 24762558
N-[4-[(2-methoxy-4,5-dimethylphenyl)sulfamoyl]phenyl]acetamide
CID 110776847
5-acetamido-2-(ethylsulfamoylamino)benzoic acid
CID 114805338
8-hydroxy-7-[[4-[[4-[(1-hydroxy-7-sulfonaphthalen-2-yl)sulfamoyl]phenyl]carbamoylamino]phenyl]sulfonylamino]naphthalene-2-sulfonic acid
CID 23314479
8-hydroxy-5-[[4-[[4-[(4-hydroxy-6-sulfonaphthalen-1-yl)sulfamoyl]phenyl]carbamoylamino]phenyl]sulfonylamino]naphthalene-2-sulfonic acid
CID 23314360
2-(methylamino)-5-(phenylsulfamoyl)benzoic acid
CID 99988698

Frequently Asked Questions

What is the IUPAC name of 2-[(4-acetamidophenyl)sulfonylamino]-5-sulfobenzoic acid?
The IUPAC name of 2-[(4-acetamidophenyl)sulfonylamino]-5-sulfobenzoic acid (CID 3753672) is 2-[(4-acetamidophenyl)sulfonylamino]-5-sulfobenzoic acid.
What is the SMILES notation for 2-[(4-acetamidophenyl)sulfonylamino]-5-sulfobenzoic acid?
The canonical SMILES for 2-[(4-acetamidophenyl)sulfonylamino]-5-sulfobenzoic acid is CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)O)cc2C(=O)O)cc1.
What is the InChIKey of 2-[(4-acetamidophenyl)sulfonylamino]-5-sulfobenzoic acid?
The InChIKey is JLCPQHXCWCDUFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O8S2/c1-9(18)16-10-2-4-11(5-3-10)26(21,22)17-14-7-6-12(27(23,24)25)8-13(14)15(19)20/h2-8,17H,1H3,(H,16,18)(H,19,20)(H,23,24,25).
What are the key properties of 2-[(4-acetamidophenyl)sulfonylamino]-5-sulfobenzoic acid?
2-[(4-acetamidophenyl)sulfonylamino]-5-sulfobenzoic acid has a molecular weight of 414.42 g/mol, XLogP of 1.39, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-acetamidophenyl)sulfonylamino]-5-sulfobenzoic acid is sourced from PubChem (CID 3753672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).