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

C18H27N7O5S2 — CID 90225275

IUPAC3-[[4-(dimethylamino)-6-[[3-(methanesulfonamido)cyclohexyl]amino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
SMILESCN(C)c1nc(Nc2cccc(S(=O)(=O)O)c2)nc(NC2CCCC(NS(C)(=O)=O)C2)n1
InChIInChI=1S/C18H27N7O5S2/c1-25(2)18-22-16(19-12-6-4-8-14(10-12)24-31(3,26)27)21-17(23-18)20-13-7-5-9-15(11-13)32(28,29)30/h5,7,9,11-12,14,24H,4,6,8,10H2,1-3H3,(H,28,29,30)(H2,19,20,21,22,23)
InChIKeyQHNBSYAOGZCUCE-UHFFFAOYSA-N
MW485.59 g/mol
LogP1.20
Rot. Bonds8

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

3-[[4-(dimethylamino)-6-[[3-(methanesulfonamido)cyclohexyl]amino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid (PubChem CID 90225275) has the molecular formula C18H27N7O5S2 and a molecular weight of 485.59 g/mol. Its IUPAC name is 3-[[4-(dimethylamino)-6-[[3-(methanesulfonamido)cyclohexyl]amino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid.

Molecular Properties

Compound Name3-[[4-(dimethylamino)-6-[[3-(methanesulfonamido)cyclohexyl]amino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
PubChem CID90225275
Molecular FormulaC18H27N7O5S2
Molecular Weight485.59 g/mol
Exact Mass485.15
IUPAC Name3-[[4-(dimethylamino)-6-[[3-(methanesulfonamido)cyclohexyl]amino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
SMILESCN(C)c1nc(Nc2cccc(S(=O)(=O)O)c2)nc(NC2CCCC(NS(C)(=O)=O)C2)n1
InChIInChI=1S/C18H27N7O5S2/c1-25(2)18-22-16(19-12-6-4-8-14(10-12)24-31(3,26)27)21-17(23-18)20-13-7-5-9-15(11-13)32(28,29)30/h5,7,9,11-12,14,24H,4,6,8,10H2,1-3H3,(H,28,29,30)(H2,19,20,21,22,23)
InChIKeyQHNBSYAOGZCUCE-UHFFFAOYSA-N
XLogP1.20
TPSA166.51 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.59
LogP ≤ 51.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 3-[[4-(dimethylamino)-6-[[3-(methanesulfonamido)cyclohexyl]amino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid with MolForge

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Related Compounds

3-[[4-amino-6-[[3-(methanesulfonamido)cyclohexyl]amino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
CID 90225282
3-[[4-amino-6-[[2-(methanesulfonamido)cyclohexyl]amino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
CID 90225262
3-[[4-(dimethylamino)-6-[4-(methanesulfonamido)anilino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid;ethane;sulfur trioxide
CID 160818573
2-[[4-(dimethylamino)-6-[[2-(methanesulfonamido)cyclohexyl]amino]-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid
CID 90227410
3-[[4-chloro-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
CID 147109405
3-[[4-(dimethylamino)-6-[(methoxymethylamino)methylamino]oxysulfanyl-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
CID 90367646
6-[[4-[(6-carboxynaphthalen-2-yl)amino]-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]naphthalene-2-carboxylic acid
CID 58716243
2-amino-4-(2,5-disulfoanilino)-6-[[3-(sulfinatoamino)cyclohexyl]amino]-1,3,5-triazine
CID 90227521
3-[[4,6-bis(4-methylsulfonylbutyl)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
CID 157285281
3-[[6-(dimethylamino)-2-[2-(methanesulfonamido)ethylamino]pyrimidin-4-yl]amino]benzenesulfonic acid
CID 163626070
2-[[4-(dimethylamino)-6-(ethylamino)-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid
CID 147563002
5-[[4-[bis(2-hydroxyethyl)amino]-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4-[bis(2-hydroxyethyl)amino]-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-methylsulfonylphenyl]ethenyl]benzenesulfonic acid
CID 123908753

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(dimethylamino)-6-[[3-(methanesulfonamido)cyclohexyl]amino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid?
The IUPAC name of 3-[[4-(dimethylamino)-6-[[3-(methanesulfonamido)cyclohexyl]amino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid (CID 90225275) is 3-[[4-(dimethylamino)-6-[[3-(methanesulfonamido)cyclohexyl]amino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid.
What is the SMILES notation for 3-[[4-(dimethylamino)-6-[[3-(methanesulfonamido)cyclohexyl]amino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid?
The canonical SMILES for 3-[[4-(dimethylamino)-6-[[3-(methanesulfonamido)cyclohexyl]amino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid is CN(C)c1nc(Nc2cccc(S(=O)(=O)O)c2)nc(NC2CCCC(NS(C)(=O)=O)C2)n1.
What is the InChIKey of 3-[[4-(dimethylamino)-6-[[3-(methanesulfonamido)cyclohexyl]amino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid?
The InChIKey is QHNBSYAOGZCUCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N7O5S2/c1-25(2)18-22-16(19-12-6-4-8-14(10-12)24-31(3,26)27)21-17(23-18)20-13-7-5-9-15(11-13)32(28,29)30/h5,7,9,11-12,14,24H,4,6,8,10H2,1-3H3,(H,28,29,30)(H2,19,20,21,22,23).
What are the key properties of 3-[[4-(dimethylamino)-6-[[3-(methanesulfonamido)cyclohexyl]amino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid?
3-[[4-(dimethylamino)-6-[[3-(methanesulfonamido)cyclohexyl]amino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid has a molecular weight of 485.59 g/mol, XLogP of 1.20, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(dimethylamino)-6-[[3-(methanesulfonamido)cyclohexyl]amino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid is sourced from PubChem (CID 90225275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).