2-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-4-(methylsulfamoyl)benzenesulfonic acid

C10H11ClN6O5S2 — CID 89318529

IUPAC2-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-4-(methylsulfamoyl)benzenesulfonic acid
SMILESCNS(=O)(=O)c1ccc(S(=O)(=O)O)c(Nc2nc(N)nc(Cl)n2)c1
InChIInChI=1S/C10H11ClN6O5S2/c1-13-23(18,19)5-2-3-7(24(20,21)22)6(4-5)14-10-16-8(11)15-9(12)17-10/h2-4,13H,1H3,(H,20,21,22)(H3,12,14,15,16,17)
InChIKeyCAZNXUCGTICSNZ-UHFFFAOYSA-N
MW394.82 g/mol
LogP0.01
Rot. Bonds5

About 2-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-4-(methylsulfamoyl)benzenesulfonic acid

2-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-4-(methylsulfamoyl)benzenesulfonic acid (PubChem CID 89318529) has the molecular formula C10H11ClN6O5S2 and a molecular weight of 394.82 g/mol. Its IUPAC name is 2-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-4-(methylsulfamoyl)benzenesulfonic acid.

Molecular Properties

Compound Name2-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-4-(methylsulfamoyl)benzenesulfonic acid
PubChem CID89318529
Molecular FormulaC10H11ClN6O5S2
Molecular Weight394.82 g/mol
Exact Mass393.99
IUPAC Name2-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-4-(methylsulfamoyl)benzenesulfonic acid
SMILESCNS(=O)(=O)c1ccc(S(=O)(=O)O)c(Nc2nc(N)nc(Cl)n2)c1
InChIInChI=1S/C10H11ClN6O5S2/c1-13-23(18,19)5-2-3-7(24(20,21)22)6(4-5)14-10-16-8(11)15-9(12)17-10/h2-4,13H,1H3,(H,20,21,22)(H3,12,14,15,16,17)
InChIKeyCAZNXUCGTICSNZ-UHFFFAOYSA-N
XLogP0.01
TPSA177.26 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.82
LogP ≤ 50.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-[(4,6-diamino-1,3,5-triazin-2-yl)amino]benzene-1,4-disulfonic acid
CID 89224120
2-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-5-methylbenzenesulfonic acid
CID 20658967
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
4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-2-(2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12(39),13,15,17,19,21(38),22,24,26,28,30(37),31,33,35-icosaen-6-ylsulfonylamino)benzenesulfonic acid;copper
CID 143766308
2-[[4-[[4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-7-sulfonaphthalen-1-yl]diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]benzene-1,4-disulfonic acid
CID 11970962
2-amino-4-[[4-chloro-6-(2-methyl-4-sulfoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
CID 89226276
5-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-4-hydroxy-3-phenyldiazenylnaphthalene-2,7-disulfonic acid
CID 136703984
sodium 2-amino-4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]benzenesulfonate
CID 23684092
4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-2-methyl-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzenesulfonic acid
CID 89159828
CID 131883720
CID 131883720
7-[[4-[[4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]phenyl]diazenyl]-2-methylphenyl]diazenyl]naphthalene-1,3,5-trisulfonic acid
CID 102240210
N-(4-amino-6-chloro-1,3,5-triazin-2-yl)-4-methylbenzenesulfonamide
CID 110190709

Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-4-(methylsulfamoyl)benzenesulfonic acid?
The IUPAC name of 2-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-4-(methylsulfamoyl)benzenesulfonic acid (CID 89318529) is 2-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-4-(methylsulfamoyl)benzenesulfonic acid.
What is the SMILES notation for 2-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-4-(methylsulfamoyl)benzenesulfonic acid?
The canonical SMILES for 2-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-4-(methylsulfamoyl)benzenesulfonic acid is CNS(=O)(=O)c1ccc(S(=O)(=O)O)c(Nc2nc(N)nc(Cl)n2)c1.
What is the InChIKey of 2-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-4-(methylsulfamoyl)benzenesulfonic acid?
The InChIKey is CAZNXUCGTICSNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClN6O5S2/c1-13-23(18,19)5-2-3-7(24(20,21)22)6(4-5)14-10-16-8(11)15-9(12)17-10/h2-4,13H,1H3,(H,20,21,22)(H3,12,14,15,16,17).
What are the key properties of 2-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-4-(methylsulfamoyl)benzenesulfonic acid?
2-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-4-(methylsulfamoyl)benzenesulfonic acid has a molecular weight of 394.82 g/mol, XLogP of 0.01, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-4-(methylsulfamoyl)benzenesulfonic acid is sourced from PubChem (CID 89318529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).