[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]sulfanyl hydrogen sulfate

C7H7ClN2O5S2 — CID 141094479

IUPAC[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]sulfanyl hydrogen sulfate
SMILESO=C(CSOS(=O)(=O)O)Nc1ccc(Cl)cn1
InChIInChI=1S/C7H7ClN2O5S2/c8-5-1-2-6(9-3-5)10-7(11)4-16-15-17(12,13)14/h1-3H,4H2,(H,9,10,11)(H,12,13,14)
InChIKeyOUCDMJMQWGKWAS-UHFFFAOYSA-N
MW298.73 g/mol
LogP1.14
Rot. Bonds5

About [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]sulfanyl hydrogen sulfate

[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]sulfanyl hydrogen sulfate (PubChem CID 141094479) has the molecular formula C7H7ClN2O5S2 and a molecular weight of 298.73 g/mol. Its IUPAC name is [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]sulfanyl hydrogen sulfate.

Molecular Properties

Compound Name[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]sulfanyl hydrogen sulfate
PubChem CID141094479
Molecular FormulaC7H7ClN2O5S2
Molecular Weight298.73 g/mol
Exact Mass297.95
IUPAC Name[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]sulfanyl hydrogen sulfate
SMILESO=C(CSOS(=O)(=O)O)Nc1ccc(Cl)cn1
InChIInChI=1S/C7H7ClN2O5S2/c8-5-1-2-6(9-3-5)10-7(11)4-16-15-17(12,13)14/h1-3H,4H2,(H,9,10,11)(H,12,13,14)
InChIKeyOUCDMJMQWGKWAS-UHFFFAOYSA-N
XLogP1.14
TPSA105.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.73
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

S-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 2-ethenylbut-2-enethioate
CID 123589003
N-(5-chloro-2-pyridinyl)-2-pyridin-2-ylsulfanylacetamide
CID 3918454
2-(benzenesulfonyl)-N-(5-chloro-2-pyridinyl)acetamide
CID 2985129
N-(5-chloro-2-pyridinyl)-2-(2-methylphenyl)sulfanylacetamide
CID 34135048
N-(5-chloro-2-pyridinyl)-2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanylacetamide
CID 2534109
N-(5-chloro-2-pyridinyl)-2-[(3-chloro-2-pyridinyl)sulfanyl]acetamide
CID 51319436
N-(5-chloro-2-pyridinyl)-2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetamide
CID 34136142
N-(5-chloro-2-pyridinyl)-2-(4-methylsulfonylpiperazin-1-yl)acetamide
CID 17376167
N-(5-chloro-2-pyridinyl)prop-2-enamide
CID 43616360
N-(5-chloro-2-pyridinyl)-2-(3-methoxyphenyl)sulfanylacetamide
CID 47152631
N-(5-chloro-2-pyridinyl)-2-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanylacetamide
CID 9456862
N-(5-chloro-2-pyridinyl)-2-(2,5-dimethylphenyl)sulfanylacetamide
CID 2121854

Frequently Asked Questions

What is the IUPAC name of [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]sulfanyl hydrogen sulfate?
The IUPAC name of [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]sulfanyl hydrogen sulfate (CID 141094479) is [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]sulfanyl hydrogen sulfate.
What is the SMILES notation for [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]sulfanyl hydrogen sulfate?
The canonical SMILES for [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]sulfanyl hydrogen sulfate is O=C(CSOS(=O)(=O)O)Nc1ccc(Cl)cn1.
What is the InChIKey of [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]sulfanyl hydrogen sulfate?
The InChIKey is OUCDMJMQWGKWAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7ClN2O5S2/c8-5-1-2-6(9-3-5)10-7(11)4-16-15-17(12,13)14/h1-3H,4H2,(H,9,10,11)(H,12,13,14).
What are the key properties of [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]sulfanyl hydrogen sulfate?
[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]sulfanyl hydrogen sulfate has a molecular weight of 298.73 g/mol, XLogP of 1.14, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]sulfanyl hydrogen sulfate is sourced from PubChem (CID 141094479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).