2-[2-[(2-iodoacetyl)amino]ethylamino]naphthalene-1-sulfonic acid

C14H15IN2O4S — CID 54078373

IUPAC2-[2-[(2-iodoacetyl)amino]ethylamino]naphthalene-1-sulfonic acid
SMILESO=C(CI)NCCNc1ccc2ccccc2c1S(=O)(=O)O
InChIInChI=1S/C14H15IN2O4S/c15-9-13(18)17-8-7-16-12-6-5-10-3-1-2-4-11(10)14(12)22(19,20)21/h1-6,16H,7-9H2,(H,17,18)(H,19,20,21)
InChIKeyMLIKGSCTVOKSTA-UHFFFAOYSA-N
MW434.26 g/mol
LogP2.05
Rot. Bonds6

About 2-[2-[(2-iodoacetyl)amino]ethylamino]naphthalene-1-sulfonic acid

2-[2-[(2-iodoacetyl)amino]ethylamino]naphthalene-1-sulfonic acid (PubChem CID 54078373) has the molecular formula C14H15IN2O4S and a molecular weight of 434.26 g/mol. Its IUPAC name is 2-[2-[(2-iodoacetyl)amino]ethylamino]naphthalene-1-sulfonic acid.

Molecular Properties

Compound Name2-[2-[(2-iodoacetyl)amino]ethylamino]naphthalene-1-sulfonic acid
PubChem CID54078373
Molecular FormulaC14H15IN2O4S
Molecular Weight434.26 g/mol
Exact Mass433.98
IUPAC Name2-[2-[(2-iodoacetyl)amino]ethylamino]naphthalene-1-sulfonic acid
SMILESO=C(CI)NCCNc1ccc2ccccc2c1S(=O)(=O)O
InChIInChI=1S/C14H15IN2O4S/c15-9-13(18)17-8-7-16-12-6-5-10-3-1-2-4-11(10)14(12)22(19,20)21/h1-6,16H,7-9H2,(H,17,18)(H,19,20,21)
InChIKeyMLIKGSCTVOKSTA-UHFFFAOYSA-N
XLogP2.05
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.26
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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-[2-[(2-iodoacetyl)amino]ethylamino]naphthalene-1-sulfonic acid?
The IUPAC name of 2-[2-[(2-iodoacetyl)amino]ethylamino]naphthalene-1-sulfonic acid (CID 54078373) is 2-[2-[(2-iodoacetyl)amino]ethylamino]naphthalene-1-sulfonic acid.
What is the SMILES notation for 2-[2-[(2-iodoacetyl)amino]ethylamino]naphthalene-1-sulfonic acid?
The canonical SMILES for 2-[2-[(2-iodoacetyl)amino]ethylamino]naphthalene-1-sulfonic acid is O=C(CI)NCCNc1ccc2ccccc2c1S(=O)(=O)O.
What is the InChIKey of 2-[2-[(2-iodoacetyl)amino]ethylamino]naphthalene-1-sulfonic acid?
The InChIKey is MLIKGSCTVOKSTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15IN2O4S/c15-9-13(18)17-8-7-16-12-6-5-10-3-1-2-4-11(10)14(12)22(19,20)21/h1-6,16H,7-9H2,(H,17,18)(H,19,20,21).
What are the key properties of 2-[2-[(2-iodoacetyl)amino]ethylamino]naphthalene-1-sulfonic acid?
2-[2-[(2-iodoacetyl)amino]ethylamino]naphthalene-1-sulfonic acid has a molecular weight of 434.26 g/mol, XLogP of 2.05, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-iodoacetyl)amino]ethylamino]naphthalene-1-sulfonic acid is sourced from PubChem (CID 54078373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).