3-[[4-hydroxy-6-[3-[(14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl)amino]anilino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid

C32H23N7O6S — CID 136622478

IUPAC3-[[4-hydroxy-6-[3-[(14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl)amino]anilino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
SMILESCn1c(=O)cc2c3c(c(Nc4cccc(Nc5nc(O)nc(Nc6cccc(S(=O)(=O)O)c6)n5)c4)ccc31)C(=O)c1ccccc1-2
InChIInChI=1S/C32H23N7O6S/c1-39-25-13-12-24(28-27(25)23(16-26(39)40)21-10-2-3-11-22(21)29(28)41)33-17-6-4-7-18(14-17)34-30-36-31(38-32(42)37-30)35-19-8-5-9-20(15-19)46(43,44)45/h2-16,33H,1H3,(H,43,44,45)(H3,34,35,36,37,38,42)
InChIKeyNUSZRTUMYSZSJO-UHFFFAOYSA-N
MW633.65 g/mol
LogP5.12
Rot. Bonds7

About 3-[[4-hydroxy-6-[3-[(14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl)amino]anilino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid

3-[[4-hydroxy-6-[3-[(14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl)amino]anilino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid (PubChem CID 136622478) has the molecular formula C32H23N7O6S and a molecular weight of 633.65 g/mol. Its IUPAC name is 3-[[4-hydroxy-6-[3-[(14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl)amino]anilino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid.

Molecular Properties

Compound Name3-[[4-hydroxy-6-[3-[(14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl)amino]anilino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
PubChem CID136622478
Molecular FormulaC32H23N7O6S
Molecular Weight633.65 g/mol
Exact Mass633.14
IUPAC Name3-[[4-hydroxy-6-[3-[(14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl)amino]anilino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
SMILESCn1c(=O)cc2c3c(c(Nc4cccc(Nc5nc(O)nc(Nc6cccc(S(=O)(=O)O)c6)n5)c4)ccc31)C(=O)c1ccccc1-2
InChIInChI=1S/C32H23N7O6S/c1-39-25-13-12-24(28-27(25)23(16-26(39)40)21-10-2-3-11-22(21)29(28)41)33-17-6-4-7-18(14-17)34-30-36-31(38-32(42)37-30)35-19-8-5-9-20(15-19)46(43,44)45/h2-16,33H,1H3,(H,43,44,45)(H3,34,35,36,37,38,42)
InChIKeyNUSZRTUMYSZSJO-UHFFFAOYSA-N
XLogP5.12
TPSA188.43 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500633.65
LogP ≤ 55.12
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 3-[[4-hydroxy-6-[3-[(14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl)amino]anilino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-hydroxy-6-[3-[(14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl)amino]anilino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid?
The IUPAC name of 3-[[4-hydroxy-6-[3-[(14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl)amino]anilino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid (CID 136622478) is 3-[[4-hydroxy-6-[3-[(14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl)amino]anilino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid.
What is the SMILES notation for 3-[[4-hydroxy-6-[3-[(14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl)amino]anilino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid?
The canonical SMILES for 3-[[4-hydroxy-6-[3-[(14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl)amino]anilino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid is Cn1c(=O)cc2c3c(c(Nc4cccc(Nc5nc(O)nc(Nc6cccc(S(=O)(=O)O)c6)n5)c4)ccc31)C(=O)c1ccccc1-2.
What is the InChIKey of 3-[[4-hydroxy-6-[3-[(14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl)amino]anilino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid?
The InChIKey is NUSZRTUMYSZSJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H23N7O6S/c1-39-25-13-12-24(28-27(25)23(16-26(39)40)21-10-2-3-11-22(21)29(28)41)33-17-6-4-7-18(14-17)34-30-36-31(38-32(42)37-30)35-19-8-5-9-20(15-19)46(43,44)45/h2-16,33H,1H3,(H,43,44,45)(H3,34,35,36,37,38,42).
What are the key properties of 3-[[4-hydroxy-6-[3-[(14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl)amino]anilino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid?
3-[[4-hydroxy-6-[3-[(14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl)amino]anilino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid has a molecular weight of 633.65 g/mol, XLogP of 5.12, 7 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-hydroxy-6-[3-[(14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl)amino]anilino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid is sourced from PubChem (CID 136622478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).