8-[(4-chloro-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-5-methylnaphthalene-1-sulfonic acid

C18H18ClN5O4S — CID 88871968

IUPAC8-[(4-chloro-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-5-methylnaphthalene-1-sulfonic acid
SMILESCc1ccc(Nc2nc(Cl)nc(N3CCOCC3)n2)c2c(S(=O)(=O)O)cccc12
InChIInChI=1S/C18H18ClN5O4S/c1-11-5-6-13(15-12(11)3-2-4-14(15)29(25,26)27)20-17-21-16(19)22-18(23-17)24-7-9-28-10-8-24/h2-6H,7-10H2,1H3,(H,25,26,27)(H,20,21,22,23)
InChIKeyCQHOQPCXPSPOGQ-UHFFFAOYSA-N
MW435.89 g/mol
LogP2.81
Rot. Bonds4

About 8-[(4-chloro-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-5-methylnaphthalene-1-sulfonic acid

8-[(4-chloro-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-5-methylnaphthalene-1-sulfonic acid (PubChem CID 88871968) has the molecular formula C18H18ClN5O4S and a molecular weight of 435.89 g/mol. Its IUPAC name is 8-[(4-chloro-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-5-methylnaphthalene-1-sulfonic acid.

Molecular Properties

Compound Name8-[(4-chloro-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-5-methylnaphthalene-1-sulfonic acid
PubChem CID88871968
Molecular FormulaC18H18ClN5O4S
Molecular Weight435.89 g/mol
Exact Mass435.08
IUPAC Name8-[(4-chloro-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-5-methylnaphthalene-1-sulfonic acid
SMILESCc1ccc(Nc2nc(Cl)nc(N3CCOCC3)n2)c2c(S(=O)(=O)O)cccc12
InChIInChI=1S/C18H18ClN5O4S/c1-11-5-6-13(15-12(11)3-2-4-14(15)29(25,26)27)20-17-21-16(19)22-18(23-17)24-7-9-28-10-8-24/h2-6H,7-10H2,1H3,(H,25,26,27)(H,20,21,22,23)
InChIKeyCQHOQPCXPSPOGQ-UHFFFAOYSA-N
XLogP2.81
TPSA117.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.89
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 8-[(4-chloro-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-5-methylnaphthalene-1-sulfonic acid with MolForge

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Related Compounds

7-[[4-[[4-[(4-chloro-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-5-sulfonaphthalen-1-yl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]naphthalene-1,6-disulfonic acid
CID 88871971
4-chloro-N-(2-methylphenyl)-6-morpholin-4-yl-1,3,5-triazin-2-amine
CID 748919
4-chloro-N-(2,5-dimethylphenyl)-6-morpholin-4-yl-1,3,5-triazin-2-amine
CID 3732346
4-chloro-N-(2-chlorophenyl)-6-morpholin-4-yl-1,3,5-triazin-2-amine
CID 62869174
2-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)amino]naphthalene-1,5-disulfonic acid
CID 58879255
5-[[4-(2-methylanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-[2-(2-sulfophenyl)ethenyl]benzenesulfonic acid
CID 175866375
N-(5-chloro-2-methylphenyl)-4,6-dimorpholin-4-yl-1,3,5-triazin-2-amine;hydrochloride
CID 45136694
2-[2-[4-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]ethenyl]-5-[(4-methoxy-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]benzenesulfonic acid
CID 87355406
4-[[4-chloro-6-[4-[2-[[4-chloro-6-(4,5-dimethyl-2-sulfoanilino)-1,3,5-triazin-2-yl]amino]ethyl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-6-methylbenzene-1,3-disulfonic acid
CID 21343186
2-N,4-N-bis(2,4-dimethylphenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine
CID 16955713
N-(2-chlorophenyl)-4,6-dimorpholin-4-yl-1,3,5-triazin-2-amine
CID 7589315
4-chloro-N-(4-fluorophenyl)-6-morpholin-4-yl-1,3,5-triazin-2-amine
CID 23381719

Frequently Asked Questions

What is the IUPAC name of 8-[(4-chloro-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-5-methylnaphthalene-1-sulfonic acid?
The IUPAC name of 8-[(4-chloro-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-5-methylnaphthalene-1-sulfonic acid (CID 88871968) is 8-[(4-chloro-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-5-methylnaphthalene-1-sulfonic acid.
What is the SMILES notation for 8-[(4-chloro-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-5-methylnaphthalene-1-sulfonic acid?
The canonical SMILES for 8-[(4-chloro-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-5-methylnaphthalene-1-sulfonic acid is Cc1ccc(Nc2nc(Cl)nc(N3CCOCC3)n2)c2c(S(=O)(=O)O)cccc12.
What is the InChIKey of 8-[(4-chloro-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-5-methylnaphthalene-1-sulfonic acid?
The InChIKey is CQHOQPCXPSPOGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN5O4S/c1-11-5-6-13(15-12(11)3-2-4-14(15)29(25,26)27)20-17-21-16(19)22-18(23-17)24-7-9-28-10-8-24/h2-6H,7-10H2,1H3,(H,25,26,27)(H,20,21,22,23).
What are the key properties of 8-[(4-chloro-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-5-methylnaphthalene-1-sulfonic acid?
8-[(4-chloro-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-5-methylnaphthalene-1-sulfonic acid has a molecular weight of 435.89 g/mol, XLogP of 2.81, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(4-chloro-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-5-methylnaphthalene-1-sulfonic acid is sourced from PubChem (CID 88871968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).