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

C16H23N7O5S2 — CID 90225282

IUPAC3-[[4-amino-6-[[3-(methanesulfonamido)cyclohexyl]amino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
SMILESCS(=O)(=O)NC1CCCC(Nc2nc(N)nc(Nc3cccc(S(=O)(=O)O)c3)n2)C1
InChIInChI=1S/C16H23N7O5S2/c1-29(24,25)23-12-6-2-4-10(8-12)18-15-20-14(17)21-16(22-15)19-11-5-3-7-13(9-11)30(26,27)28/h3,5,7,9-10,12,23H,2,4,6,8H2,1H3,(H,26,27,28)(H4,17,18,19,20,21,22)
InChIKeyIRSKMKOLXFAPRD-UHFFFAOYSA-N
MW457.54 g/mol
LogP0.72
Rot. Bonds7

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

3-[[4-amino-6-[[3-(methanesulfonamido)cyclohexyl]amino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid (PubChem CID 90225282) has the molecular formula C16H23N7O5S2 and a molecular weight of 457.54 g/mol. Its IUPAC name is 3-[[4-amino-6-[[3-(methanesulfonamido)cyclohexyl]amino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid.

Molecular Properties

Compound Name3-[[4-amino-6-[[3-(methanesulfonamido)cyclohexyl]amino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
PubChem CID90225282
Molecular FormulaC16H23N7O5S2
Molecular Weight457.54 g/mol
Exact Mass457.12
IUPAC Name3-[[4-amino-6-[[3-(methanesulfonamido)cyclohexyl]amino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
SMILESCS(=O)(=O)NC1CCCC(Nc2nc(N)nc(Nc3cccc(S(=O)(=O)O)c3)n2)C1
InChIInChI=1S/C16H23N7O5S2/c1-29(24,25)23-12-6-2-4-10(8-12)18-15-20-14(17)21-16(22-15)19-11-5-3-7-13(9-11)30(26,27)28/h3,5,7,9-10,12,23H,2,4,6,8H2,1H3,(H,26,27,28)(H4,17,18,19,20,21,22)
InChIKeyIRSKMKOLXFAPRD-UHFFFAOYSA-N
XLogP0.72
TPSA189.29 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.54
LogP ≤ 50.72
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

3-[[4-(dimethylamino)-6-[[3-(methanesulfonamido)cyclohexyl]amino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
CID 90225275
3-[[4-amino-6-[[2-(methanesulfonamido)cyclohexyl]amino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
CID 90225262
2-amino-4-(2,5-disulfoanilino)-6-[[3-(sulfinatoamino)cyclohexyl]amino]-1,3,5-triazine
CID 90227521
3-[[4-chloro-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
CID 147109405
3-[[4,6-bis(4-methylsulfonylbutyl)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
CID 157285281
6-[[4-[(6-carboxynaphthalen-2-yl)amino]-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]naphthalene-2-carboxylic acid
CID 58716243
3-[[4-amino-6-(3-aminoanilino)-1,3,5-triazin-2-yl]amino]-4-(trioxidanylsulfanyl)benzenesulfonic acid
CID 59787554
3-[[4-(dimethylamino)-6-[4-(methanesulfonamido)anilino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid;ethane;sulfur trioxide
CID 160818573
4-N-(3-aminophenyl)-6-N-cyclopropyl-2-N-[3-(methylamino)phenyl]-1,3,5-triazine-2,4,6-triamine
CID 143193149
3-(4-aminoanilino)benzenesulfonic acid
CID 19865743
2-[[4-(dimethylamino)-6-[[2-(methanesulfonamido)cyclohexyl]amino]-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid
CID 90227410
3-[[4-(5-chloro-2-hydroxyanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
CID 57035254

Frequently Asked Questions

What is the IUPAC name of 3-[[4-amino-6-[[3-(methanesulfonamido)cyclohexyl]amino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid?
The IUPAC name of 3-[[4-amino-6-[[3-(methanesulfonamido)cyclohexyl]amino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid (CID 90225282) is 3-[[4-amino-6-[[3-(methanesulfonamido)cyclohexyl]amino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid.
What is the SMILES notation for 3-[[4-amino-6-[[3-(methanesulfonamido)cyclohexyl]amino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid?
The canonical SMILES for 3-[[4-amino-6-[[3-(methanesulfonamido)cyclohexyl]amino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid is CS(=O)(=O)NC1CCCC(Nc2nc(N)nc(Nc3cccc(S(=O)(=O)O)c3)n2)C1.
What is the InChIKey of 3-[[4-amino-6-[[3-(methanesulfonamido)cyclohexyl]amino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid?
The InChIKey is IRSKMKOLXFAPRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N7O5S2/c1-29(24,25)23-12-6-2-4-10(8-12)18-15-20-14(17)21-16(22-15)19-11-5-3-7-13(9-11)30(26,27)28/h3,5,7,9-10,12,23H,2,4,6,8H2,1H3,(H,26,27,28)(H4,17,18,19,20,21,22).
What are the key properties of 3-[[4-amino-6-[[3-(methanesulfonamido)cyclohexyl]amino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid?
3-[[4-amino-6-[[3-(methanesulfonamido)cyclohexyl]amino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid has a molecular weight of 457.54 g/mol, XLogP of 0.72, 7 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-amino-6-[[3-(methanesulfonamido)cyclohexyl]amino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid is sourced from PubChem (CID 90225282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).