2-[6-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)amino]naphthalen-2-yl]sulfonylethyl hydrogen sulfate

C16H15ClN4O6S2 — CID 89361531

IUPAC2-[6-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)amino]naphthalen-2-yl]sulfonylethyl hydrogen sulfate
SMILESCc1nc(Cl)nc(Nc2ccc3cc(S(=O)(=O)CCOS(=O)(=O)O)ccc3c2)n1
InChIInChI=1S/C16H15ClN4O6S2/c1-10-18-15(17)21-16(19-10)20-13-4-2-12-9-14(5-3-11(12)8-13)28(22,23)7-6-27-29(24,25)26/h2-5,8-9H,6-7H2,1H3,(H,24,25,26)(H,18,19,20,21)
InChIKeyNYCQSIJLHSRANW-UHFFFAOYSA-N
MW458.91 g/mol
LogP2.32
Rot. Bonds7

About 2-[6-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)amino]naphthalen-2-yl]sulfonylethyl hydrogen sulfate

2-[6-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)amino]naphthalen-2-yl]sulfonylethyl hydrogen sulfate (PubChem CID 89361531) has the molecular formula C16H15ClN4O6S2 and a molecular weight of 458.91 g/mol. Its IUPAC name is 2-[6-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)amino]naphthalen-2-yl]sulfonylethyl hydrogen sulfate.

Molecular Properties

Compound Name2-[6-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)amino]naphthalen-2-yl]sulfonylethyl hydrogen sulfate
PubChem CID89361531
Molecular FormulaC16H15ClN4O6S2
Molecular Weight458.91 g/mol
Exact Mass458.01
IUPAC Name2-[6-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)amino]naphthalen-2-yl]sulfonylethyl hydrogen sulfate
SMILESCc1nc(Cl)nc(Nc2ccc3cc(S(=O)(=O)CCOS(=O)(=O)O)ccc3c2)n1
InChIInChI=1S/C16H15ClN4O6S2/c1-10-18-15(17)21-16(19-10)20-13-4-2-12-9-14(5-3-11(12)8-13)28(22,23)7-6-27-29(24,25)26/h2-5,8-9H,6-7H2,1H3,(H,24,25,26)(H,18,19,20,21)
InChIKeyNYCQSIJLHSRANW-UHFFFAOYSA-N
XLogP2.32
TPSA148.44 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.91
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[6-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)amino]naphthalen-2-yl]sulfonylethyl hydrogen sulfate with MolForge

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Related Compounds

4-[[4-chloro-6-[3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
CID 155077928
2-amino-4-[[4-chloro-6-[N-ethyl-4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
CID 59847223
4-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)amino]-2-methylbenzenesulfonic acid
CID 21343192
2-[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]phenyl]ethyl hydrogen sulfate
CID 101054965
2-[3-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)-ethylamino]phenyl]sulfonylethyl hydrogen sulfate
CID 23405189
4-[[4-chloro-6-[2-(2-sulfooxyethylsulfonyl)ethylamino]-1,3,5-triazin-2-yl]amino]-2-methylbenzenesulfonic acid
CID 20705358
2-[4-[[4-[3-(carbamoylamino)-4-methylanilino]-6-chloro-1,3,5-triazin-2-yl]amino]phenyl]sulfanylethyl hydrogen sulfate
CID 142234900
3-amino-4-[[5-[[4-chloro-6-[4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]naphthalene-2,7-disulfonic acid
CID 23399330
trisodium;7-[[4-chloro-6-[3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-3-[(4-methoxy-2-sulfonatophenyl)diazenyl]-4-oxidonaphthalene-2-sulfonate
CID 102240231
7-[[4-chloro-6-[3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(4-methoxy-2-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
CID 136914879
4-[[4-chloro-6-[3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-2-[[3-methyl-5-oxo-1-(4-sulfophenyl)-4H-pyrazol-4-yl]diazenyl]benzenesulfonic acid
CID 11970761
7-[[4-chloro-6-[4-(2-sulfooxyethylsulfanyl)anilino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-methylnaphthalene-2-sulfonic acid
CID 142234891

Frequently Asked Questions

What is the IUPAC name of 2-[6-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)amino]naphthalen-2-yl]sulfonylethyl hydrogen sulfate?
The IUPAC name of 2-[6-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)amino]naphthalen-2-yl]sulfonylethyl hydrogen sulfate (CID 89361531) is 2-[6-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)amino]naphthalen-2-yl]sulfonylethyl hydrogen sulfate.
What is the SMILES notation for 2-[6-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)amino]naphthalen-2-yl]sulfonylethyl hydrogen sulfate?
The canonical SMILES for 2-[6-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)amino]naphthalen-2-yl]sulfonylethyl hydrogen sulfate is Cc1nc(Cl)nc(Nc2ccc3cc(S(=O)(=O)CCOS(=O)(=O)O)ccc3c2)n1.
What is the InChIKey of 2-[6-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)amino]naphthalen-2-yl]sulfonylethyl hydrogen sulfate?
The InChIKey is NYCQSIJLHSRANW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN4O6S2/c1-10-18-15(17)21-16(19-10)20-13-4-2-12-9-14(5-3-11(12)8-13)28(22,23)7-6-27-29(24,25)26/h2-5,8-9H,6-7H2,1H3,(H,24,25,26)(H,18,19,20,21).
What are the key properties of 2-[6-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)amino]naphthalen-2-yl]sulfonylethyl hydrogen sulfate?
2-[6-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)amino]naphthalen-2-yl]sulfonylethyl hydrogen sulfate has a molecular weight of 458.91 g/mol, XLogP of 2.32, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)amino]naphthalen-2-yl]sulfonylethyl hydrogen sulfate is sourced from PubChem (CID 89361531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).