2-[(dimethylamino)methyl]-5-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzenesulfonic acid

C15H19N3O6S — CID 168558209

IUPAC2-[(dimethylamino)methyl]-5-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzenesulfonic acid
SMILESCN(C)Cc1ccc(NC2=CC(=O)N(CCO)C2=O)cc1S(=O)(=O)O
InChIInChI=1S/C15H19N3O6S/c1-17(2)9-10-3-4-11(7-13(10)25(22,23)24)16-12-8-14(20)18(5-6-19)15(12)21/h3-4,7-8,16,19H,5-6,9H2,1-2H3,(H,22,23,24)
InChIKeyLDMUGRZWAQQMGX-UHFFFAOYSA-N
MW369.40 g/mol
LogP-0.35
Rot. Bonds7

About 2-[(dimethylamino)methyl]-5-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzenesulfonic acid

2-[(dimethylamino)methyl]-5-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzenesulfonic acid (PubChem CID 168558209) has the molecular formula C15H19N3O6S and a molecular weight of 369.40 g/mol. Its IUPAC name is 2-[(dimethylamino)methyl]-5-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzenesulfonic acid.

Molecular Properties

Compound Name2-[(dimethylamino)methyl]-5-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzenesulfonic acid
PubChem CID168558209
Molecular FormulaC15H19N3O6S
Molecular Weight369.40 g/mol
Exact Mass369.10
IUPAC Name2-[(dimethylamino)methyl]-5-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzenesulfonic acid
SMILESCN(C)Cc1ccc(NC2=CC(=O)N(CCO)C2=O)cc1S(=O)(=O)O
InChIInChI=1S/C15H19N3O6S/c1-17(2)9-10-3-4-11(7-13(10)25(22,23)24)16-12-8-14(20)18(5-6-19)15(12)21/h3-4,7-8,16,19H,5-6,9H2,1-2H3,(H,22,23,24)
InChIKeyLDMUGRZWAQQMGX-UHFFFAOYSA-N
XLogP-0.35
TPSA127.25 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.40
LogP ≤ 5-0.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', '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-[(dimethylamino)methyl]-5-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzenesulfonic acid?
The IUPAC name of 2-[(dimethylamino)methyl]-5-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzenesulfonic acid (CID 168558209) is 2-[(dimethylamino)methyl]-5-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzenesulfonic acid.
What is the SMILES notation for 2-[(dimethylamino)methyl]-5-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzenesulfonic acid?
The canonical SMILES for 2-[(dimethylamino)methyl]-5-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzenesulfonic acid is CN(C)Cc1ccc(NC2=CC(=O)N(CCO)C2=O)cc1S(=O)(=O)O.
What is the InChIKey of 2-[(dimethylamino)methyl]-5-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzenesulfonic acid?
The InChIKey is LDMUGRZWAQQMGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O6S/c1-17(2)9-10-3-4-11(7-13(10)25(22,23)24)16-12-8-14(20)18(5-6-19)15(12)21/h3-4,7-8,16,19H,5-6,9H2,1-2H3,(H,22,23,24).
What are the key properties of 2-[(dimethylamino)methyl]-5-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzenesulfonic acid?
2-[(dimethylamino)methyl]-5-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzenesulfonic acid has a molecular weight of 369.40 g/mol, XLogP of -0.35, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(dimethylamino)methyl]-5-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzenesulfonic acid is sourced from PubChem (CID 168558209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).