sodium 4-[[4-hydroxy-6-[5-(2-hydroxyethylamino)oxysulfonyl-2-(2-hydroxyethylsulfamoyloxy)anilino]-1,3,5-triazin-2-yl]amino]-2-[(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]benzenesulfonate

C36H32N9NaO14S3 — CID 135968663

IUPACsodium 4-[[4-hydroxy-6-[5-(2-hydroxyethylamino)oxysulfonyl-2-(2-hydroxyethylsulfamoyloxy)anilino]-1,3,5-triazin-2-yl]amino]-2-[(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]benzenesulfonate
SMILESCn1c(=O)cc2c3c(c(Nc4cc(Nc5nc(O)nc(Nc6cc(S(=O)(=O)ONCCO)ccc6OS(=O)(=O)NCCO)n5)ccc4S(=O)(=O)[O-])ccc31)C(=O)c1ccccc1-2.[Na+]
InChIInChI=1S/C36H33N9O14S3.Na/c1-45-27-9-8-24(32-31(27)23(18-30(45)48)21-4-2-3-5-22(21)33(32)49)40-26-16-19(6-11-29(26)60(51,52)53)39-34-42-35(44-36(50)43-34)41-25-17-20(61(54,55)59-37-12-14-46)7-10-28(25)58-62(56,57)38-13-15-47;/h2-11,16-18,37-38,40,46-47H,12-15H2,1H3,(H,51,52,53)(H3,39,41,42,43,44,50);/q;+1/p-1
InChIKeyQHOLJBBGOQALJA-UHFFFAOYSA-M
MW933.89 g/mol
LogP-1.81
Rot. Bonds17

About sodium 4-[[4-hydroxy-6-[5-(2-hydroxyethylamino)oxysulfonyl-2-(2-hydroxyethylsulfamoyloxy)anilino]-1,3,5-triazin-2-yl]amino]-2-[(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]benzenesulfonate

sodium 4-[[4-hydroxy-6-[5-(2-hydroxyethylamino)oxysulfonyl-2-(2-hydroxyethylsulfamoyloxy)anilino]-1,3,5-triazin-2-yl]amino]-2-[(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]benzenesulfonate (PubChem CID 135968663) has the molecular formula C36H32N9NaO14S3 and a molecular weight of 933.89 g/mol. Its IUPAC name is sodium 4-[[4-hydroxy-6-[5-(2-hydroxyethylamino)oxysulfonyl-2-(2-hydroxyethylsulfamoyloxy)anilino]-1,3,5-triazin-2-yl]amino]-2-[(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]benzenesulfonate.

Molecular Properties

Compound Namesodium 4-[[4-hydroxy-6-[5-(2-hydroxyethylamino)oxysulfonyl-2-(2-hydroxyethylsulfamoyloxy)anilino]-1,3,5-triazin-2-yl]amino]-2-[(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]benzenesulfonate
PubChem CID135968663
Molecular FormulaC36H32N9NaO14S3
Molecular Weight933.89 g/mol
Exact Mass933.11
IUPAC Namesodium 4-[[4-hydroxy-6-[5-(2-hydroxyethylamino)oxysulfonyl-2-(2-hydroxyethylsulfamoyloxy)anilino]-1,3,5-triazin-2-yl]amino]-2-[(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]benzenesulfonate
SMILESCn1c(=O)cc2c3c(c(Nc4cc(Nc5nc(O)nc(Nc6cc(S(=O)(=O)ONCCO)ccc6OS(=O)(=O)NCCO)n5)ccc4S(=O)(=O)[O-])ccc31)C(=O)c1ccccc1-2.[Na+]
InChIInChI=1S/C36H33N9O14S3.Na/c1-45-27-9-8-24(32-31(27)23(18-30(45)48)21-4-2-3-5-22(21)33(32)49)40-26-16-19(6-11-29(26)60(51,52)53)39-34-42-35(44-36(50)43-34)41-25-17-20(61(54,55)59-37-12-14-46)7-10-28(25)58-62(56,57)38-13-15-47;/h2-11,16-18,37-38,40,46-47H,12-15H2,1H3,(H,51,52,53)(H3,39,41,42,43,44,50);/q;+1/p-1
InChIKeyQHOLJBBGOQALJA-UHFFFAOYSA-M
XLogP-1.81
TPSA342.52 Ų
H-Bond Donors8
H-Bond Acceptors22
Rotatable Bonds17
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500933.89
LogP ≤ 5-1.81
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze sodium 4-[[4-hydroxy-6-[5-(2-hydroxyethylamino)oxysulfonyl-2-(2-hydroxyethylsulfamoyloxy)anilino]-1,3,5-triazin-2-yl]amino]-2-[(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]benzenesulfonate with MolForge

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Related Compounds

disodium;4-[[4-chloro-6-(4-hydroxy-2-sulfinatooxyanilino)-1,3,5-triazin-2-yl]amino]-2-[(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]benzenesulfonate
CID 21301635
sodium;amino 4-[[4-[(3-aminooxysulfonylbenzene-6-id-1-yl)amino]-6-hydroxy-1,3,5-triazin-2-yl]amino]-2-[(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]benzenesulfonate;sulfur trioxide
CID 159750241
4-[[4-(5-aminooxysulfonyl-2-sulfinooxyanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-[(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]benzenesulfonic acid
CID 21301640
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
sodium 2-chloro-4-[(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]benzenesulfonate
CID 23671012
dilithium;4-chloro-6-[(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]benzene-1,3-disulfonate
CID 22897963
4-[(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]-3-oxidoperoxysulfanylbenzenesulfonate
CID 58814461
10-[4-(1-hydroxy-3-oxobutan-2-yl)anilino]-14-methyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-8,15-dione
CID 70879875
N-ethylmethanesulfonamide;14-methyl-10-(4-methylanilino)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-8,15-dione
CID 91354209
14-methyl-10-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-8,15-dione
CID 21179889
10-(6-aminohexylamino)-14-methyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-8,15-dione
CID 123987145
10-(2,3-dimethylanilino)-14-methyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-8,15-dione
CID 58445104

Frequently Asked Questions

What is the IUPAC name of sodium 4-[[4-hydroxy-6-[5-(2-hydroxyethylamino)oxysulfonyl-2-(2-hydroxyethylsulfamoyloxy)anilino]-1,3,5-triazin-2-yl]amino]-2-[(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]benzenesulfonate?
The IUPAC name of sodium 4-[[4-hydroxy-6-[5-(2-hydroxyethylamino)oxysulfonyl-2-(2-hydroxyethylsulfamoyloxy)anilino]-1,3,5-triazin-2-yl]amino]-2-[(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]benzenesulfonate (CID 135968663) is sodium 4-[[4-hydroxy-6-[5-(2-hydroxyethylamino)oxysulfonyl-2-(2-hydroxyethylsulfamoyloxy)anilino]-1,3,5-triazin-2-yl]amino]-2-[(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]benzenesulfonate.
What is the SMILES notation for sodium 4-[[4-hydroxy-6-[5-(2-hydroxyethylamino)oxysulfonyl-2-(2-hydroxyethylsulfamoyloxy)anilino]-1,3,5-triazin-2-yl]amino]-2-[(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]benzenesulfonate?
The canonical SMILES for sodium 4-[[4-hydroxy-6-[5-(2-hydroxyethylamino)oxysulfonyl-2-(2-hydroxyethylsulfamoyloxy)anilino]-1,3,5-triazin-2-yl]amino]-2-[(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]benzenesulfonate is Cn1c(=O)cc2c3c(c(Nc4cc(Nc5nc(O)nc(Nc6cc(S(=O)(=O)ONCCO)ccc6OS(=O)(=O)NCCO)n5)ccc4S(=O)(=O)[O-])ccc31)C(=O)c1ccccc1-2.[Na+].
What is the InChIKey of sodium 4-[[4-hydroxy-6-[5-(2-hydroxyethylamino)oxysulfonyl-2-(2-hydroxyethylsulfamoyloxy)anilino]-1,3,5-triazin-2-yl]amino]-2-[(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]benzenesulfonate?
The InChIKey is QHOLJBBGOQALJA-UHFFFAOYSA-M. The full InChI is InChI=1S/C36H33N9O14S3.Na/c1-45-27-9-8-24(32-31(27)23(18-30(45)48)21-4-2-3-5-22(21)33(32)49)40-26-16-19(6-11-29(26)60(51,52)53)39-34-42-35(44-36(50)43-34)41-25-17-20(61(54,55)59-37-12-14-46)7-10-28(25)58-62(56,57)38-13-15-47;/h2-11,16-18,37-38,40,46-47H,12-15H2,1H3,(H,51,52,53)(H3,39,41,42,43,44,50);/q;+1/p-1.
What are the key properties of sodium 4-[[4-hydroxy-6-[5-(2-hydroxyethylamino)oxysulfonyl-2-(2-hydroxyethylsulfamoyloxy)anilino]-1,3,5-triazin-2-yl]amino]-2-[(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]benzenesulfonate?
sodium 4-[[4-hydroxy-6-[5-(2-hydroxyethylamino)oxysulfonyl-2-(2-hydroxyethylsulfamoyloxy)anilino]-1,3,5-triazin-2-yl]amino]-2-[(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]benzenesulfonate has a molecular weight of 933.89 g/mol, XLogP of -1.81, 17 rotatable bonds, 8 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-[[4-hydroxy-6-[5-(2-hydroxyethylamino)oxysulfonyl-2-(2-hydroxyethylsulfamoyloxy)anilino]-1,3,5-triazin-2-yl]amino]-2-[(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]benzenesulfonate is sourced from PubChem (CID 135968663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).