2-[5-amino-2-[4-(2-hydroxyethylsulfonyl)-N-methylanilino]phenyl]sulfonylethanesulfonic acid

C17H22N2O8S3 — CID 19868163

IUPAC2-[5-amino-2-[4-(2-hydroxyethylsulfonyl)-N-methylanilino]phenyl]sulfonylethanesulfonic acid
SMILESCN(c1ccc(S(=O)(=O)CCO)cc1)c1ccc(N)cc1S(=O)(=O)CCS(=O)(=O)O
InChIInChI=1S/C17H22N2O8S3/c1-19(14-3-5-15(6-4-14)28(21,22)9-8-20)16-7-2-13(18)12-17(16)29(23,24)10-11-30(25,26)27/h2-7,12,20H,8-11,18H2,1H3,(H,25,26,27)
InChIKeyGYMJBUBQHRUIGB-UHFFFAOYSA-N
MW478.57 g/mol
LogP0.46
Rot. Bonds9

About 2-[5-amino-2-[4-(2-hydroxyethylsulfonyl)-N-methylanilino]phenyl]sulfonylethanesulfonic acid

2-[5-amino-2-[4-(2-hydroxyethylsulfonyl)-N-methylanilino]phenyl]sulfonylethanesulfonic acid (PubChem CID 19868163) has the molecular formula C17H22N2O8S3 and a molecular weight of 478.57 g/mol. Its IUPAC name is 2-[5-amino-2-[4-(2-hydroxyethylsulfonyl)-N-methylanilino]phenyl]sulfonylethanesulfonic acid.

Molecular Properties

Compound Name2-[5-amino-2-[4-(2-hydroxyethylsulfonyl)-N-methylanilino]phenyl]sulfonylethanesulfonic acid
PubChem CID19868163
Molecular FormulaC17H22N2O8S3
Molecular Weight478.57 g/mol
Exact Mass478.05
IUPAC Name2-[5-amino-2-[4-(2-hydroxyethylsulfonyl)-N-methylanilino]phenyl]sulfonylethanesulfonic acid
SMILESCN(c1ccc(S(=O)(=O)CCO)cc1)c1ccc(N)cc1S(=O)(=O)CCS(=O)(=O)O
InChIInChI=1S/C17H22N2O8S3/c1-19(14-3-5-15(6-4-14)28(21,22)9-8-20)16-7-2-13(18)12-17(16)29(23,24)10-11-30(25,26)27/h2-7,12,20H,8-11,18H2,1H3,(H,25,26,27)
InChIKeyGYMJBUBQHRUIGB-UHFFFAOYSA-N
XLogP0.46
TPSA172.14 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.57
LogP ≤ 50.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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 2-[5-amino-2-[4-(2-hydroxyethylsulfonyl)-N-methylanilino]phenyl]sulfonylethanesulfonic acid?
The IUPAC name of 2-[5-amino-2-[4-(2-hydroxyethylsulfonyl)-N-methylanilino]phenyl]sulfonylethanesulfonic acid (CID 19868163) is 2-[5-amino-2-[4-(2-hydroxyethylsulfonyl)-N-methylanilino]phenyl]sulfonylethanesulfonic acid.
What is the SMILES notation for 2-[5-amino-2-[4-(2-hydroxyethylsulfonyl)-N-methylanilino]phenyl]sulfonylethanesulfonic acid?
The canonical SMILES for 2-[5-amino-2-[4-(2-hydroxyethylsulfonyl)-N-methylanilino]phenyl]sulfonylethanesulfonic acid is CN(c1ccc(S(=O)(=O)CCO)cc1)c1ccc(N)cc1S(=O)(=O)CCS(=O)(=O)O.
What is the InChIKey of 2-[5-amino-2-[4-(2-hydroxyethylsulfonyl)-N-methylanilino]phenyl]sulfonylethanesulfonic acid?
The InChIKey is GYMJBUBQHRUIGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O8S3/c1-19(14-3-5-15(6-4-14)28(21,22)9-8-20)16-7-2-13(18)12-17(16)29(23,24)10-11-30(25,26)27/h2-7,12,20H,8-11,18H2,1H3,(H,25,26,27).
What are the key properties of 2-[5-amino-2-[4-(2-hydroxyethylsulfonyl)-N-methylanilino]phenyl]sulfonylethanesulfonic acid?
2-[5-amino-2-[4-(2-hydroxyethylsulfonyl)-N-methylanilino]phenyl]sulfonylethanesulfonic acid has a molecular weight of 478.57 g/mol, XLogP of 0.46, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-amino-2-[4-(2-hydroxyethylsulfonyl)-N-methylanilino]phenyl]sulfonylethanesulfonic acid is sourced from PubChem (CID 19868163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).