5-carbamoyl-2-[2-(2-ethenylsulfonylethylamino)ethylamino]benzenesulfonic acid

C13H19N3O6S2 — CID 54237216

IUPAC5-carbamoyl-2-[2-(2-ethenylsulfonylethylamino)ethylamino]benzenesulfonic acid
SMILESC=CS(=O)(=O)CCNCCNc1ccc(C(N)=O)cc1S(=O)(=O)O
InChIInChI=1S/C13H19N3O6S2/c1-2-23(18,19)8-7-15-5-6-16-11-4-3-10(13(14)17)9-12(11)24(20,21)22/h2-4,9,15-16H,1,5-8H2,(H2,14,17)(H,20,21,22)
InChIKeyQNKGSYSSVWKVSO-UHFFFAOYSA-N
MW377.44 g/mol
LogP-0.41
Rot. Bonds10

About 5-carbamoyl-2-[2-(2-ethenylsulfonylethylamino)ethylamino]benzenesulfonic acid

5-carbamoyl-2-[2-(2-ethenylsulfonylethylamino)ethylamino]benzenesulfonic acid (PubChem CID 54237216) has the molecular formula C13H19N3O6S2 and a molecular weight of 377.44 g/mol. Its IUPAC name is 5-carbamoyl-2-[2-(2-ethenylsulfonylethylamino)ethylamino]benzenesulfonic acid.

Molecular Properties

Compound Name5-carbamoyl-2-[2-(2-ethenylsulfonylethylamino)ethylamino]benzenesulfonic acid
PubChem CID54237216
Molecular FormulaC13H19N3O6S2
Molecular Weight377.44 g/mol
Exact Mass377.07
IUPAC Name5-carbamoyl-2-[2-(2-ethenylsulfonylethylamino)ethylamino]benzenesulfonic acid
SMILESC=CS(=O)(=O)CCNCCNc1ccc(C(N)=O)cc1S(=O)(=O)O
InChIInChI=1S/C13H19N3O6S2/c1-2-23(18,19)8-7-15-5-6-16-11-4-3-10(13(14)17)9-12(11)24(20,21)22/h2-4,9,15-16H,1,5-8H2,(H2,14,17)(H,20,21,22)
InChIKeyQNKGSYSSVWKVSO-UHFFFAOYSA-N
XLogP-0.41
TPSA155.66 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 5-0.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-carbamoyl-2-[2-(2-ethenylsulfonylethylamino)ethylamino]benzenesulfonic acid?
The IUPAC name of 5-carbamoyl-2-[2-(2-ethenylsulfonylethylamino)ethylamino]benzenesulfonic acid (CID 54237216) is 5-carbamoyl-2-[2-(2-ethenylsulfonylethylamino)ethylamino]benzenesulfonic acid.
What is the SMILES notation for 5-carbamoyl-2-[2-(2-ethenylsulfonylethylamino)ethylamino]benzenesulfonic acid?
The canonical SMILES for 5-carbamoyl-2-[2-(2-ethenylsulfonylethylamino)ethylamino]benzenesulfonic acid is C=CS(=O)(=O)CCNCCNc1ccc(C(N)=O)cc1S(=O)(=O)O.
What is the InChIKey of 5-carbamoyl-2-[2-(2-ethenylsulfonylethylamino)ethylamino]benzenesulfonic acid?
The InChIKey is QNKGSYSSVWKVSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O6S2/c1-2-23(18,19)8-7-15-5-6-16-11-4-3-10(13(14)17)9-12(11)24(20,21)22/h2-4,9,15-16H,1,5-8H2,(H2,14,17)(H,20,21,22).
What are the key properties of 5-carbamoyl-2-[2-(2-ethenylsulfonylethylamino)ethylamino]benzenesulfonic acid?
5-carbamoyl-2-[2-(2-ethenylsulfonylethylamino)ethylamino]benzenesulfonic acid has a molecular weight of 377.44 g/mol, XLogP of -0.41, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-carbamoyl-2-[2-(2-ethenylsulfonylethylamino)ethylamino]benzenesulfonic acid is sourced from PubChem (CID 54237216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).