2-[2-(N-[4-chloro-6-(cyanoamino)-1,3,5-triazin-2-yl]anilino)ethylsulfonyl]ethyl hydrogen sulfate

C14H15ClN6O6S2 — CID 15476369

IUPAC2-[2-(N-[4-chloro-6-(cyanoamino)-1,3,5-triazin-2-yl]anilino)ethylsulfonyl]ethyl hydrogen sulfate
SMILESN#CNc1nc(Cl)nc(N(CCS(=O)(=O)CCOS(=O)(=O)O)c2ccccc2)n1
InChIInChI=1S/C14H15ClN6O6S2/c15-12-18-13(17-10-16)20-14(19-12)21(11-4-2-1-3-5-11)6-8-28(22,23)9-7-27-29(24,25)26/h1-5H,6-9H2,(H,24,25,26)(H,17,18,19,20)
InChIKeyUPKZTQSMTVXYOC-UHFFFAOYSA-N
MW462.90 g/mol
LogP0.79
Rot. Bonds10

About 2-[2-(N-[4-chloro-6-(cyanoamino)-1,3,5-triazin-2-yl]anilino)ethylsulfonyl]ethyl hydrogen sulfate

2-[2-(N-[4-chloro-6-(cyanoamino)-1,3,5-triazin-2-yl]anilino)ethylsulfonyl]ethyl hydrogen sulfate (PubChem CID 15476369) has the molecular formula C14H15ClN6O6S2 and a molecular weight of 462.90 g/mol. Its IUPAC name is 2-[2-(N-[4-chloro-6-(cyanoamino)-1,3,5-triazin-2-yl]anilino)ethylsulfonyl]ethyl hydrogen sulfate.

Molecular Properties

Compound Name2-[2-(N-[4-chloro-6-(cyanoamino)-1,3,5-triazin-2-yl]anilino)ethylsulfonyl]ethyl hydrogen sulfate
PubChem CID15476369
Molecular FormulaC14H15ClN6O6S2
Molecular Weight462.90 g/mol
Exact Mass462.02
IUPAC Name2-[2-(N-[4-chloro-6-(cyanoamino)-1,3,5-triazin-2-yl]anilino)ethylsulfonyl]ethyl hydrogen sulfate
SMILESN#CNc1nc(Cl)nc(N(CCS(=O)(=O)CCOS(=O)(=O)O)c2ccccc2)n1
InChIInChI=1S/C14H15ClN6O6S2/c15-12-18-13(17-10-16)20-14(19-12)21(11-4-2-1-3-5-11)6-8-28(22,23)9-7-27-29(24,25)26/h1-5H,6-9H2,(H,24,25,26)(H,17,18,19,20)
InChIKeyUPKZTQSMTVXYOC-UHFFFAOYSA-N
XLogP0.79
TPSA175.47 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.90
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', '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-(N-[4-chloro-6-(cyanoamino)-1,3,5-triazin-2-yl]anilino)ethylsulfonyl]ethyl hydrogen sulfate?
The IUPAC name of 2-[2-(N-[4-chloro-6-(cyanoamino)-1,3,5-triazin-2-yl]anilino)ethylsulfonyl]ethyl hydrogen sulfate (CID 15476369) is 2-[2-(N-[4-chloro-6-(cyanoamino)-1,3,5-triazin-2-yl]anilino)ethylsulfonyl]ethyl hydrogen sulfate.
What is the SMILES notation for 2-[2-(N-[4-chloro-6-(cyanoamino)-1,3,5-triazin-2-yl]anilino)ethylsulfonyl]ethyl hydrogen sulfate?
The canonical SMILES for 2-[2-(N-[4-chloro-6-(cyanoamino)-1,3,5-triazin-2-yl]anilino)ethylsulfonyl]ethyl hydrogen sulfate is N#CNc1nc(Cl)nc(N(CCS(=O)(=O)CCOS(=O)(=O)O)c2ccccc2)n1.
What is the InChIKey of 2-[2-(N-[4-chloro-6-(cyanoamino)-1,3,5-triazin-2-yl]anilino)ethylsulfonyl]ethyl hydrogen sulfate?
The InChIKey is UPKZTQSMTVXYOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN6O6S2/c15-12-18-13(17-10-16)20-14(19-12)21(11-4-2-1-3-5-11)6-8-28(22,23)9-7-27-29(24,25)26/h1-5H,6-9H2,(H,24,25,26)(H,17,18,19,20).
What are the key properties of 2-[2-(N-[4-chloro-6-(cyanoamino)-1,3,5-triazin-2-yl]anilino)ethylsulfonyl]ethyl hydrogen sulfate?
2-[2-(N-[4-chloro-6-(cyanoamino)-1,3,5-triazin-2-yl]anilino)ethylsulfonyl]ethyl hydrogen sulfate has a molecular weight of 462.90 g/mol, XLogP of 0.79, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(N-[4-chloro-6-(cyanoamino)-1,3,5-triazin-2-yl]anilino)ethylsulfonyl]ethyl hydrogen sulfate is sourced from PubChem (CID 15476369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).