5-[2-[acetyl(iodo)amino]ethylamino]naphthalene-1-sulfonic acid

C14H15IN2O4S — CID 18424904

IUPAC5-[2-[acetyl(iodo)amino]ethylamino]naphthalene-1-sulfonic acid
SMILESCC(=O)N(I)CCNc1cccc2c(S(=O)(=O)O)cccc12
InChIInChI=1S/C14H15IN2O4S/c1-10(18)17(15)9-8-16-13-6-2-5-12-11(13)4-3-7-14(12)22(19,20)21/h2-7,16H,8-9H2,1H3,(H,19,20,21)
InChIKeyDRQMHCPIIAHIJK-UHFFFAOYSA-N
MW434.26 g/mol
LogP2.70
Rot. Bonds5

About 5-[2-[acetyl(iodo)amino]ethylamino]naphthalene-1-sulfonic acid

5-[2-[acetyl(iodo)amino]ethylamino]naphthalene-1-sulfonic acid (PubChem CID 18424904) has the molecular formula C14H15IN2O4S and a molecular weight of 434.26 g/mol. Its IUPAC name is 5-[2-[acetyl(iodo)amino]ethylamino]naphthalene-1-sulfonic acid.

Molecular Properties

Compound Name5-[2-[acetyl(iodo)amino]ethylamino]naphthalene-1-sulfonic acid
PubChem CID18424904
Molecular FormulaC14H15IN2O4S
Molecular Weight434.26 g/mol
Exact Mass433.98
IUPAC Name5-[2-[acetyl(iodo)amino]ethylamino]naphthalene-1-sulfonic acid
SMILESCC(=O)N(I)CCNc1cccc2c(S(=O)(=O)O)cccc12
InChIInChI=1S/C14H15IN2O4S/c1-10(18)17(15)9-8-16-13-6-2-5-12-11(13)4-3-7-14(12)22(19,20)21/h2-7,16H,8-9H2,1H3,(H,19,20,21)
InChIKeyDRQMHCPIIAHIJK-UHFFFAOYSA-N
XLogP2.70
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.26
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

N-[4-({[5-(Dimethylamino)-1-naphthyl]sulfonyl}amino)butyl]-3-sulfanylpropanamide
CID 11963499
Iaedans
CID 91621
TG2-IN-3h
CID 73775533
Dansylethylenediamine
CID 161851
2-(Acetylamino)naphthalene-1,5-disulfonic acid
CID 132055
2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-prop-2-enylacetamide
CID 2435704
N-cyclohexyl-2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetamide
CID 2444564
2-(1,1-dioxido-2H-naphtho[1,8-cd]isothiazol-2-yl)-N-methylpropanamide
CID 2969207
6-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-N-hydroxyhexanamide
CID 44124386
5-Acetylamino-8-aminonaphthalene-2-sulfonic acid
CID 235553
Edans
CID 92329
1-Naphthalenesulfonic acid, 5-((1,3-dioxobutyl)amino)-, potassium salt (1:1)
CID 44151405

Frequently Asked Questions

What is the IUPAC name of 5-[2-[acetyl(iodo)amino]ethylamino]naphthalene-1-sulfonic acid?
The IUPAC name of 5-[2-[acetyl(iodo)amino]ethylamino]naphthalene-1-sulfonic acid (CID 18424904) is 5-[2-[acetyl(iodo)amino]ethylamino]naphthalene-1-sulfonic acid.
What is the SMILES notation for 5-[2-[acetyl(iodo)amino]ethylamino]naphthalene-1-sulfonic acid?
The canonical SMILES for 5-[2-[acetyl(iodo)amino]ethylamino]naphthalene-1-sulfonic acid is CC(=O)N(I)CCNc1cccc2c(S(=O)(=O)O)cccc12.
What is the InChIKey of 5-[2-[acetyl(iodo)amino]ethylamino]naphthalene-1-sulfonic acid?
The InChIKey is DRQMHCPIIAHIJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15IN2O4S/c1-10(18)17(15)9-8-16-13-6-2-5-12-11(13)4-3-7-14(12)22(19,20)21/h2-7,16H,8-9H2,1H3,(H,19,20,21).
What are the key properties of 5-[2-[acetyl(iodo)amino]ethylamino]naphthalene-1-sulfonic acid?
5-[2-[acetyl(iodo)amino]ethylamino]naphthalene-1-sulfonic acid has a molecular weight of 434.26 g/mol, XLogP of 2.70, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[acetyl(iodo)amino]ethylamino]naphthalene-1-sulfonic acid is sourced from PubChem (CID 18424904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).