sodium 5-[2-[(2-iodoacetyl)amino]ethylamino]naphthalene-1-sulfonate

C14H14IN2NaO4S — CID 25059324

IUPACsodium 5-[2-[(2-iodoacetyl)amino]ethylamino]naphthalene-1-sulfonate
SMILESO=C(CI)NCCNc1cccc2c(S(=O)(=O)[O-])cccc12.[Na+]
InChIInChI=1S/C14H15IN2O4S.Na/c15-9-14(18)17-8-7-16-12-5-1-4-11-10(12)3-2-6-13(11)22(19,20)21;/h1-6,16H,7-9H2,(H,17,18)(H,19,20,21);/q;+1/p-1
InChIKeyUEADDASJDXPGQU-UHFFFAOYSA-M
MW456.24 g/mol
LogP-1.29
Rot. Bonds6

About sodium 5-[2-[(2-iodoacetyl)amino]ethylamino]naphthalene-1-sulfonate

sodium 5-[2-[(2-iodoacetyl)amino]ethylamino]naphthalene-1-sulfonate (PubChem CID 25059324) has the molecular formula C14H14IN2NaO4S and a molecular weight of 456.24 g/mol. Its IUPAC name is sodium 5-[2-[(2-iodoacetyl)amino]ethylamino]naphthalene-1-sulfonate.

Molecular Properties

Compound Namesodium 5-[2-[(2-iodoacetyl)amino]ethylamino]naphthalene-1-sulfonate
PubChem CID25059324
Molecular FormulaC14H14IN2NaO4S
Molecular Weight456.24 g/mol
Exact Mass455.96
IUPAC Namesodium 5-[2-[(2-iodoacetyl)amino]ethylamino]naphthalene-1-sulfonate
SMILESO=C(CI)NCCNc1cccc2c(S(=O)(=O)[O-])cccc12.[Na+]
InChIInChI=1S/C14H15IN2O4S.Na/c15-9-14(18)17-8-7-16-12-5-1-4-11-10(12)3-2-6-13(11)22(19,20)21;/h1-6,16H,7-9H2,(H,17,18)(H,19,20,21);/q;+1/p-1
InChIKeyUEADDASJDXPGQU-UHFFFAOYSA-M
XLogP-1.29
TPSA98.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.24
LogP ≤ 5-1.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Related Compounds

(2S)-2-amino-4-oxo-4-[2-[(5-sulfonaphthalen-1-yl)amino]ethylamino]butanoic acid
CID 102520409
2-[[(2S)-2-methyl-5-oxo-5-[2-[(5-sulfonaphthalen-1-yl)amino]ethylamino]pentanoyl]amino]acetic acid
CID 170370693
disodium;5-sulfonatonaphthalene-1-carboxylate
CID 160700903
5-sulfonaphthalene-1-sulfonate
CID 3517121
tricalcium;bis(naphthalene-1-sulfonate);dicarbonate
CID 173383364
molecular hydrogen;5-[2-[[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylacetyl]amino]ethylamino]naphthalene-1-sulfonic acid
CID 157075089
2-[(5-sulfamoylnaphthalen-1-yl)amino]ethylazanium
CID 163620983
2-(2-amino-3-methylsulfonylanilino)ethylurea
CID 83117083
(2S)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]-5-oxo-5-[2-[(5-sulfonaphthalen-1-yl)amino]ethylamino]pentanoic acid
CID 10053981
(2S)-2-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)-5-oxo-5-[2-[(5-sulfonaphthalen-1-yl)amino]ethylamino]pentanoic acid
CID 87088608
sodium 5-(methanesulfonamido)-1-methylsulfonyloxynaphthalene-2-sulfonate
CID 23692291
calcium bis(5-methylnaphthalene-1-sulfonate)
CID 101317270

Frequently Asked Questions

What is the IUPAC name of sodium 5-[2-[(2-iodoacetyl)amino]ethylamino]naphthalene-1-sulfonate?
The IUPAC name of sodium 5-[2-[(2-iodoacetyl)amino]ethylamino]naphthalene-1-sulfonate (CID 25059324) is sodium 5-[2-[(2-iodoacetyl)amino]ethylamino]naphthalene-1-sulfonate.
What is the SMILES notation for sodium 5-[2-[(2-iodoacetyl)amino]ethylamino]naphthalene-1-sulfonate?
The canonical SMILES for sodium 5-[2-[(2-iodoacetyl)amino]ethylamino]naphthalene-1-sulfonate is O=C(CI)NCCNc1cccc2c(S(=O)(=O)[O-])cccc12.[Na+].
What is the InChIKey of sodium 5-[2-[(2-iodoacetyl)amino]ethylamino]naphthalene-1-sulfonate?
The InChIKey is UEADDASJDXPGQU-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H15IN2O4S.Na/c15-9-14(18)17-8-7-16-12-5-1-4-11-10(12)3-2-6-13(11)22(19,20)21;/h1-6,16H,7-9H2,(H,17,18)(H,19,20,21);/q;+1/p-1.
What are the key properties of sodium 5-[2-[(2-iodoacetyl)amino]ethylamino]naphthalene-1-sulfonate?
sodium 5-[2-[(2-iodoacetyl)amino]ethylamino]naphthalene-1-sulfonate has a molecular weight of 456.24 g/mol, XLogP of -1.29, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5-[2-[(2-iodoacetyl)amino]ethylamino]naphthalene-1-sulfonate is sourced from PubChem (CID 25059324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).