2-[[4-(dimethylamino)-6-[[2-(methanesulfonamido)cyclohexyl]amino]-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid

C18H27N7O8S3 — CID 90227410

IUPAC2-[[4-(dimethylamino)-6-[[2-(methanesulfonamido)cyclohexyl]amino]-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid
SMILESCN(C)c1nc(Nc2cc(S(=O)(=O)O)ccc2S(=O)(=O)O)nc(NC2CCCCC2NS(C)(=O)=O)n1
InChIInChI=1S/C18H27N7O8S3/c1-25(2)18-22-16(19-12-6-4-5-7-13(12)24-34(3,26)27)21-17(23-18)20-14-10-11(35(28,29)30)8-9-15(14)36(31,32)33/h8-10,12-13,24H,4-7H2,1-3H3,(H,28,29,30)(H,31,32,33)(H2,19,20,21,22,23)
InChIKeyWPZQBCPMRDRAAC-UHFFFAOYSA-N
MW565.66 g/mol
LogP0.45
Rot. Bonds9

About 2-[[4-(dimethylamino)-6-[[2-(methanesulfonamido)cyclohexyl]amino]-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid

2-[[4-(dimethylamino)-6-[[2-(methanesulfonamido)cyclohexyl]amino]-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid (PubChem CID 90227410) has the molecular formula C18H27N7O8S3 and a molecular weight of 565.66 g/mol. Its IUPAC name is 2-[[4-(dimethylamino)-6-[[2-(methanesulfonamido)cyclohexyl]amino]-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid.

Molecular Properties

Compound Name2-[[4-(dimethylamino)-6-[[2-(methanesulfonamido)cyclohexyl]amino]-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid
PubChem CID90227410
Molecular FormulaC18H27N7O8S3
Molecular Weight565.66 g/mol
Exact Mass565.11
IUPAC Name2-[[4-(dimethylamino)-6-[[2-(methanesulfonamido)cyclohexyl]amino]-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid
SMILESCN(C)c1nc(Nc2cc(S(=O)(=O)O)ccc2S(=O)(=O)O)nc(NC2CCCCC2NS(C)(=O)=O)n1
InChIInChI=1S/C18H27N7O8S3/c1-25(2)18-22-16(19-12-6-4-5-7-13(12)24-34(3,26)27)21-17(23-18)20-14-10-11(35(28,29)30)8-9-15(14)36(31,32)33/h8-10,12-13,24H,4-7H2,1-3H3,(H,28,29,30)(H,31,32,33)(H2,19,20,21,22,23)
InChIKeyWPZQBCPMRDRAAC-UHFFFAOYSA-N
XLogP0.45
TPSA220.88 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.66
LogP ≤ 50.45
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(dimethylamino)-6-[[2-(methanesulfonamido)cyclohexyl]amino]-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid?
The IUPAC name of 2-[[4-(dimethylamino)-6-[[2-(methanesulfonamido)cyclohexyl]amino]-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid (CID 90227410) is 2-[[4-(dimethylamino)-6-[[2-(methanesulfonamido)cyclohexyl]amino]-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid.
What is the SMILES notation for 2-[[4-(dimethylamino)-6-[[2-(methanesulfonamido)cyclohexyl]amino]-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid?
The canonical SMILES for 2-[[4-(dimethylamino)-6-[[2-(methanesulfonamido)cyclohexyl]amino]-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid is CN(C)c1nc(Nc2cc(S(=O)(=O)O)ccc2S(=O)(=O)O)nc(NC2CCCCC2NS(C)(=O)=O)n1.
What is the InChIKey of 2-[[4-(dimethylamino)-6-[[2-(methanesulfonamido)cyclohexyl]amino]-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid?
The InChIKey is WPZQBCPMRDRAAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N7O8S3/c1-25(2)18-22-16(19-12-6-4-5-7-13(12)24-34(3,26)27)21-17(23-18)20-14-10-11(35(28,29)30)8-9-15(14)36(31,32)33/h8-10,12-13,24H,4-7H2,1-3H3,(H,28,29,30)(H,31,32,33)(H2,19,20,21,22,23).
What are the key properties of 2-[[4-(dimethylamino)-6-[[2-(methanesulfonamido)cyclohexyl]amino]-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid?
2-[[4-(dimethylamino)-6-[[2-(methanesulfonamido)cyclohexyl]amino]-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid has a molecular weight of 565.66 g/mol, XLogP of 0.45, 9 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(dimethylamino)-6-[[2-(methanesulfonamido)cyclohexyl]amino]-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid is sourced from PubChem (CID 90227410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).