5-amino-2-[2,5-bis(2-hydroxyethylsulfonylmethyl)anilino]benzenesulfonic acid

C18H24N2O9S3 — CID 19809348

IUPAC5-amino-2-[2,5-bis(2-hydroxyethylsulfonylmethyl)anilino]benzenesulfonic acid
SMILESNc1ccc(Nc2cc(CS(=O)(=O)CCO)ccc2CS(=O)(=O)CCO)c(S(=O)(=O)O)c1
InChIInChI=1S/C18H24N2O9S3/c19-15-3-4-16(18(10-15)32(27,28)29)20-17-9-13(11-30(23,24)7-5-21)1-2-14(17)12-31(25,26)8-6-22/h1-4,9-10,20-22H,5-8,11-12,19H2,(H,27,28,29)
InChIKeyRUHWZUODUQSPEY-UHFFFAOYSA-N
MW508.60 g/mol
LogP0.07
Rot. Bonds11

About 5-amino-2-[2,5-bis(2-hydroxyethylsulfonylmethyl)anilino]benzenesulfonic acid

5-amino-2-[2,5-bis(2-hydroxyethylsulfonylmethyl)anilino]benzenesulfonic acid (PubChem CID 19809348) has the molecular formula C18H24N2O9S3 and a molecular weight of 508.60 g/mol. Its IUPAC name is 5-amino-2-[2,5-bis(2-hydroxyethylsulfonylmethyl)anilino]benzenesulfonic acid.

Molecular Properties

Compound Name5-amino-2-[2,5-bis(2-hydroxyethylsulfonylmethyl)anilino]benzenesulfonic acid
PubChem CID19809348
Molecular FormulaC18H24N2O9S3
Molecular Weight508.60 g/mol
Exact Mass508.06
IUPAC Name5-amino-2-[2,5-bis(2-hydroxyethylsulfonylmethyl)anilino]benzenesulfonic acid
SMILESNc1ccc(Nc2cc(CS(=O)(=O)CCO)ccc2CS(=O)(=O)CCO)c(S(=O)(=O)O)c1
InChIInChI=1S/C18H24N2O9S3/c19-15-3-4-16(18(10-15)32(27,28)29)20-17-9-13(11-30(23,24)7-5-21)1-2-14(17)12-31(25,26)8-6-22/h1-4,9-10,20-22H,5-8,11-12,19H2,(H,27,28,29)
InChIKeyRUHWZUODUQSPEY-UHFFFAOYSA-N
XLogP0.07
TPSA201.16 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.60
LogP ≤ 50.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[2,5-bis(2-hydroxyethylsulfonylmethyl)anilino]benzenesulfonic acid?
The IUPAC name of 5-amino-2-[2,5-bis(2-hydroxyethylsulfonylmethyl)anilino]benzenesulfonic acid (CID 19809348) is 5-amino-2-[2,5-bis(2-hydroxyethylsulfonylmethyl)anilino]benzenesulfonic acid.
What is the SMILES notation for 5-amino-2-[2,5-bis(2-hydroxyethylsulfonylmethyl)anilino]benzenesulfonic acid?
The canonical SMILES for 5-amino-2-[2,5-bis(2-hydroxyethylsulfonylmethyl)anilino]benzenesulfonic acid is Nc1ccc(Nc2cc(CS(=O)(=O)CCO)ccc2CS(=O)(=O)CCO)c(S(=O)(=O)O)c1.
What is the InChIKey of 5-amino-2-[2,5-bis(2-hydroxyethylsulfonylmethyl)anilino]benzenesulfonic acid?
The InChIKey is RUHWZUODUQSPEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O9S3/c19-15-3-4-16(18(10-15)32(27,28)29)20-17-9-13(11-30(23,24)7-5-21)1-2-14(17)12-31(25,26)8-6-22/h1-4,9-10,20-22H,5-8,11-12,19H2,(H,27,28,29).
What are the key properties of 5-amino-2-[2,5-bis(2-hydroxyethylsulfonylmethyl)anilino]benzenesulfonic acid?
5-amino-2-[2,5-bis(2-hydroxyethylsulfonylmethyl)anilino]benzenesulfonic acid has a molecular weight of 508.60 g/mol, XLogP of 0.07, 11 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[2,5-bis(2-hydroxyethylsulfonylmethyl)anilino]benzenesulfonic acid is sourced from PubChem (CID 19809348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).