2-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)amino]naphthalene-1-sulfonic acid

C14H11ClN4O3S — CID 58879252

IUPAC2-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)amino]naphthalene-1-sulfonic acid
SMILESCc1nc(Cl)nc(Nc2ccc3ccccc3c2S(=O)(=O)O)n1
InChIInChI=1S/C14H11ClN4O3S/c1-8-16-13(15)19-14(17-8)18-11-7-6-9-4-2-3-5-10(9)12(11)23(20,21)22/h2-7H,1H3,(H,20,21,22)(H,16,17,18,19)
InChIKeyNYFMSYMQCBZEAD-UHFFFAOYSA-N
MW350.79 g/mol
LogP2.98
Rot. Bonds3

About 2-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)amino]naphthalene-1-sulfonic acid

2-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)amino]naphthalene-1-sulfonic acid (PubChem CID 58879252) has the molecular formula C14H11ClN4O3S and a molecular weight of 350.79 g/mol. Its IUPAC name is 2-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)amino]naphthalene-1-sulfonic acid.

Molecular Properties

Compound Name2-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)amino]naphthalene-1-sulfonic acid
PubChem CID58879252
Molecular FormulaC14H11ClN4O3S
Molecular Weight350.79 g/mol
Exact Mass350.02
IUPAC Name2-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)amino]naphthalene-1-sulfonic acid
SMILESCc1nc(Cl)nc(Nc2ccc3ccccc3c2S(=O)(=O)O)n1
InChIInChI=1S/C14H11ClN4O3S/c1-8-16-13(15)19-14(17-8)18-11-7-6-9-4-2-3-5-10(9)12(11)23(20,21)22/h2-7H,1H3,(H,20,21,22)(H,16,17,18,19)
InChIKeyNYFMSYMQCBZEAD-UHFFFAOYSA-N
XLogP2.98
TPSA105.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.79
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)amino]naphthalene-1,5-disulfonic acid
CID 58879255
2-(1,3,5-triazin-2-ylamino)naphthalene-1-sulfonic acid
CID 88646684
2-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)amino]-5-(methylamino)benzenesulfonic acid
CID 23532452
2-[[4-chloro-6-[2-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)amino]ethylamino]-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid
CID 23532450
CID 87562735
CID 87562735
2-(2,2-dimethylbutanoylamino)naphthalene-1-sulfonic acid
CID 59749911
4-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)amino]-2-methylbenzenesulfonic acid
CID 21343192
CID 137239117
CID 137239117
bis(4-chloro-6-methyl-N-phenyl-1,3,5-triazin-2-amine);ethane
CID 159104924
azane;2-[(1-sulfonaphthalen-2-yl)methyl]naphthalene-1-sulfonic acid
CID 138400262
4-[(4-amino-3-methyl-9,10-dioxoanthracen-1-yl)amino]-2-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)amino]benzenesulfonic acid
CID 54258240
1-amino-4-[4-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)amino]-2-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid
CID 88944976

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)amino]naphthalene-1-sulfonic acid?
The IUPAC name of 2-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)amino]naphthalene-1-sulfonic acid (CID 58879252) is 2-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)amino]naphthalene-1-sulfonic acid.
What is the SMILES notation for 2-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)amino]naphthalene-1-sulfonic acid?
The canonical SMILES for 2-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)amino]naphthalene-1-sulfonic acid is Cc1nc(Cl)nc(Nc2ccc3ccccc3c2S(=O)(=O)O)n1.
What is the InChIKey of 2-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)amino]naphthalene-1-sulfonic acid?
The InChIKey is NYFMSYMQCBZEAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN4O3S/c1-8-16-13(15)19-14(17-8)18-11-7-6-9-4-2-3-5-10(9)12(11)23(20,21)22/h2-7H,1H3,(H,20,21,22)(H,16,17,18,19).
What are the key properties of 2-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)amino]naphthalene-1-sulfonic acid?
2-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)amino]naphthalene-1-sulfonic acid has a molecular weight of 350.79 g/mol, XLogP of 2.98, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)amino]naphthalene-1-sulfonic acid is sourced from PubChem (CID 58879252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).