2-[4-[(4-aminobenzoyl)amino]phenyl]sulfonylethanesulfonic acid

C15H16N2O6S2 — CID 11257609

IUPAC2-[4-[(4-aminobenzoyl)amino]phenyl]sulfonylethanesulfonic acid
SMILESNc1ccc(C(=O)Nc2ccc(S(=O)(=O)CCS(=O)(=O)O)cc2)cc1
InChIInChI=1S/C15H16N2O6S2/c16-12-3-1-11(2-4-12)15(18)17-13-5-7-14(8-6-13)24(19,20)9-10-25(21,22)23/h1-8H,9-10,16H2,(H,17,18)(H,21,22,23)
InChIKeyVRKBIAVCHYQPIS-UHFFFAOYSA-N
MW384.44 g/mol
LogP1.18
Rot. Bonds6

About 2-[4-[(4-aminobenzoyl)amino]phenyl]sulfonylethanesulfonic acid

2-[4-[(4-aminobenzoyl)amino]phenyl]sulfonylethanesulfonic acid (PubChem CID 11257609) has the molecular formula C15H16N2O6S2 and a molecular weight of 384.44 g/mol. Its IUPAC name is 2-[4-[(4-aminobenzoyl)amino]phenyl]sulfonylethanesulfonic acid.

Molecular Properties

Compound Name2-[4-[(4-aminobenzoyl)amino]phenyl]sulfonylethanesulfonic acid
PubChem CID11257609
Molecular FormulaC15H16N2O6S2
Molecular Weight384.44 g/mol
Exact Mass384.04
IUPAC Name2-[4-[(4-aminobenzoyl)amino]phenyl]sulfonylethanesulfonic acid
SMILESNc1ccc(C(=O)Nc2ccc(S(=O)(=O)CCS(=O)(=O)O)cc2)cc1
InChIInChI=1S/C15H16N2O6S2/c16-12-3-1-11(2-4-12)15(18)17-13-5-7-14(8-6-13)24(19,20)9-10-25(21,22)23/h1-8H,9-10,16H2,(H,17,18)(H,21,22,23)
InChIKeyVRKBIAVCHYQPIS-UHFFFAOYSA-N
XLogP1.18
TPSA143.63 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 51.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

4-amino-N-(4-aminophenyl)benzamide;ethanamine
CID 19078068
3-(4-benzamidophenyl)sulfonylpropanoic acid
CID 18368976
4-(aminomethyl)-N-(4-aminophenyl)benzamide
CID 90103909
4-acetamido-N-(4-sulfamoylphenyl)benzamide
CID 766030
N-(4-aminophenyl)-4-[(2-methylsulfonylethylamino)methyl]benzamide
CID 90104457
5-[(4-aminobenzoyl)amino]-2-[2-[4-[[4-[(4-aminobenzoyl)amino]benzoyl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate
CID 5163953
4-amino-N-[4-[[4-[(4-aminobenzoyl)amino]phenyl]diazenyl]phenyl]benzamide
CID 134597340
4-amino-N-(4-hydroxyphenyl)benzamide;N-methylmethanamine;propane
CID 145495797
6-[(4-aminobenzoyl)amino]-4-(3-sulfopropoxy)naphthalene-2-sulfonic acid
CID 126503731
N-(4-aminophenyl)-4-ethenylbenzamide
CID 13082944
4-amino-N-[4-[3-amino-5-[4-[(4-aminobenzoyl)amino]phenyl]phenyl]phenyl]benzamide
CID 150367219
4-amino-N-[4-[2-(methylamino)-2-oxoethyl]phenyl]benzamide
CID 43707293

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-aminobenzoyl)amino]phenyl]sulfonylethanesulfonic acid?
The IUPAC name of 2-[4-[(4-aminobenzoyl)amino]phenyl]sulfonylethanesulfonic acid (CID 11257609) is 2-[4-[(4-aminobenzoyl)amino]phenyl]sulfonylethanesulfonic acid.
What is the SMILES notation for 2-[4-[(4-aminobenzoyl)amino]phenyl]sulfonylethanesulfonic acid?
The canonical SMILES for 2-[4-[(4-aminobenzoyl)amino]phenyl]sulfonylethanesulfonic acid is Nc1ccc(C(=O)Nc2ccc(S(=O)(=O)CCS(=O)(=O)O)cc2)cc1.
What is the InChIKey of 2-[4-[(4-aminobenzoyl)amino]phenyl]sulfonylethanesulfonic acid?
The InChIKey is VRKBIAVCHYQPIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O6S2/c16-12-3-1-11(2-4-12)15(18)17-13-5-7-14(8-6-13)24(19,20)9-10-25(21,22)23/h1-8H,9-10,16H2,(H,17,18)(H,21,22,23).
What are the key properties of 2-[4-[(4-aminobenzoyl)amino]phenyl]sulfonylethanesulfonic acid?
2-[4-[(4-aminobenzoyl)amino]phenyl]sulfonylethanesulfonic acid has a molecular weight of 384.44 g/mol, XLogP of 1.18, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-aminobenzoyl)amino]phenyl]sulfonylethanesulfonic acid is sourced from PubChem (CID 11257609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).