3-[[4-[(methoxymethylamino)methylamino]oxysulfanyl-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid;4-[[4-[(methoxymethylamino)methylamino]oxysulfanyl-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid;sulfur trioxide

C32H42N14O19S7 — CID 158870078

IUPAC3-[[4-[(methoxymethylamino)methylamino]oxysulfanyl-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid;4-[[4-[(methoxymethylamino)methylamino]oxysulfanyl-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid;sulfur trioxide
SMILESCOCNCNOSc1nc(NCCS(=O)(=O)O)nc(Nc2ccc(S(=O)(=O)O)cc2)n1.COCNCNOSc1nc(Nc2ccc(S(=O)(=O)O)cc2)nc(Nc2cccc(S(=O)(=O)O)c2)n1.O=S(=O)=O
InChIInChI=1S/C18H21N7O8S3.C14H21N7O8S3.O3S/c1-32-11-19-10-20-33-34-18-24-16(21-12-5-7-14(8-6-12)35(26,27)28)23-17(25-18)22-13-3-2-4-15(9-13)36(29,30)31;1-28-9-15-8-17-29-30-14-20-12(16-6-7-31(22,23)24)19-13(21-14)18-10-2-4-11(5-3-10)32(25,26)27;1-4(2)3/h2-9,19-20H,10-11H2,1H3,(H,26,27,28)(H,29,30,31)(H2,21,22,23,24,25);2-5,15,17H,6-9H2,1H3,(H,22,23,24)(H,25,26,27)(H2,16,18,19,20,21);
InChIKeyJBSSKJZAEVBIQT-UHFFFAOYSA-N
MW1151.24 g/mol
LogP0.37
Rot. Bonds27

About 3-[[4-[(methoxymethylamino)methylamino]oxysulfanyl-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid;4-[[4-[(methoxymethylamino)methylamino]oxysulfanyl-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid;sulfur trioxide

3-[[4-[(methoxymethylamino)methylamino]oxysulfanyl-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid;4-[[4-[(methoxymethylamino)methylamino]oxysulfanyl-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid;sulfur trioxide (PubChem CID 158870078) has the molecular formula C32H42N14O19S7 and a molecular weight of 1151.24 g/mol. Its IUPAC name is 3-[[4-[(methoxymethylamino)methylamino]oxysulfanyl-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid;4-[[4-[(methoxymethylamino)methylamino]oxysulfanyl-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid;sulfur trioxide.

Molecular Properties

Compound Name3-[[4-[(methoxymethylamino)methylamino]oxysulfanyl-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid;4-[[4-[(methoxymethylamino)methylamino]oxysulfanyl-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid;sulfur trioxide
PubChem CID158870078
Molecular FormulaC32H42N14O19S7
Molecular Weight1151.24 g/mol
Exact Mass1150.08
IUPAC Name3-[[4-[(methoxymethylamino)methylamino]oxysulfanyl-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid;4-[[4-[(methoxymethylamino)methylamino]oxysulfanyl-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid;sulfur trioxide
SMILESCOCNCNOSc1nc(NCCS(=O)(=O)O)nc(Nc2ccc(S(=O)(=O)O)cc2)n1.COCNCNOSc1nc(Nc2ccc(S(=O)(=O)O)cc2)nc(Nc2cccc(S(=O)(=O)O)c2)n1.O=S(=O)=O
InChIInChI=1S/C18H21N7O8S3.C14H21N7O8S3.O3S/c1-32-11-19-10-20-33-34-18-24-16(21-12-5-7-14(8-6-12)35(26,27)28)23-17(25-18)22-13-3-2-4-15(9-13)36(29,30)31;1-28-9-15-8-17-29-30-14-20-12(16-6-7-31(22,23)24)19-13(21-14)18-10-2-4-11(5-3-10)32(25,26)27;1-4(2)3/h2-9,19-20H,10-11H2,1H3,(H,26,27,28)(H,29,30,31)(H2,21,22,23,24,25);2-5,15,17H,6-9H2,1H3,(H,22,23,24)(H,25,26,27)(H2,16,18,19,20,21);
InChIKeyJBSSKJZAEVBIQT-UHFFFAOYSA-N
XLogP0.37
TPSA479.19 Ų
H-Bond Donors12
H-Bond Acceptors31
Rotatable Bonds27
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001151.24
LogP ≤ 50.37
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Analyze 3-[[4-[(methoxymethylamino)methylamino]oxysulfanyl-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid;4-[[4-[(methoxymethylamino)methylamino]oxysulfanyl-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid;sulfur trioxide with MolForge

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Related Compounds

3-[[4-(dimethylamino)-6-[(methoxymethylamino)methylamino]oxysulfanyl-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
CID 90367646
5-[[4-(4-sulfoanilino)-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[2-sulfo-4-[[4-(4-sulfoanilino)-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]phenyl]ethenyl]benzenesulfonic acid
CID 89391175
2-[[4-[4-[[4,6-bis(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]anilino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonic acid
CID 21351836
4-[[4-(aminomethyl)-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
CID 88584275
4-methoxy-3-[[4-[[4-[4-[(2-methoxy-5-sulfophenyl)diazenyl]anilino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]benzenesulfonic acid
CID 144569056
4-[[4-chloro-6-[3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
CID 155077928
4-[[4-(dodecylamino)-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
CID 154115477
3-[[4-(dimethylamino)-6-[4-(methanesulfonamido)anilino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid;ethane;sulfur trioxide
CID 160818573
2-[[4-[[4-amino-2-methyl-5-(3-sulfopropylsulfanyl)phenyl]diazenyl]-2-[[4-(3-sulfoanilino)-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]-5-(3-sulfopropylsulfanyl)phenyl]diazenyl]-5-nitrobenzenesulfonic acid;sulfur trioxide
CID 162252924
5-[[4-(2-hydroxyethylamino)-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-(2-hydroxyethylamino)-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 6441425
6-[[4-[(6-carboxynaphthalen-2-yl)amino]-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]naphthalene-2-carboxylic acid
CID 58716243
4-[[4-chloro-6-(3-methylanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
CID 59346269

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(methoxymethylamino)methylamino]oxysulfanyl-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid;4-[[4-[(methoxymethylamino)methylamino]oxysulfanyl-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid;sulfur trioxide?
The IUPAC name of 3-[[4-[(methoxymethylamino)methylamino]oxysulfanyl-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid;4-[[4-[(methoxymethylamino)methylamino]oxysulfanyl-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid;sulfur trioxide (CID 158870078) is 3-[[4-[(methoxymethylamino)methylamino]oxysulfanyl-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid;4-[[4-[(methoxymethylamino)methylamino]oxysulfanyl-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid;sulfur trioxide.
What is the SMILES notation for 3-[[4-[(methoxymethylamino)methylamino]oxysulfanyl-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid;4-[[4-[(methoxymethylamino)methylamino]oxysulfanyl-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid;sulfur trioxide?
The canonical SMILES for 3-[[4-[(methoxymethylamino)methylamino]oxysulfanyl-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid;4-[[4-[(methoxymethylamino)methylamino]oxysulfanyl-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid;sulfur trioxide is COCNCNOSc1nc(NCCS(=O)(=O)O)nc(Nc2ccc(S(=O)(=O)O)cc2)n1.COCNCNOSc1nc(Nc2ccc(S(=O)(=O)O)cc2)nc(Nc2cccc(S(=O)(=O)O)c2)n1.O=S(=O)=O.
What is the InChIKey of 3-[[4-[(methoxymethylamino)methylamino]oxysulfanyl-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid;4-[[4-[(methoxymethylamino)methylamino]oxysulfanyl-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid;sulfur trioxide?
The InChIKey is JBSSKJZAEVBIQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N7O8S3.C14H21N7O8S3.O3S/c1-32-11-19-10-20-33-34-18-24-16(21-12-5-7-14(8-6-12)35(26,27)28)23-17(25-18)22-13-3-2-4-15(9-13)36(29,30)31;1-28-9-15-8-17-29-30-14-20-12(16-6-7-31(22,23)24)19-13(21-14)18-10-2-4-11(5-3-10)32(25,26)27;1-4(2)3/h2-9,19-20H,10-11H2,1H3,(H,26,27,28)(H,29,30,31)(H2,21,22,23,24,25);2-5,15,17H,6-9H2,1H3,(H,22,23,24)(H,25,26,27)(H2,16,18,19,20,21);.
What are the key properties of 3-[[4-[(methoxymethylamino)methylamino]oxysulfanyl-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid;4-[[4-[(methoxymethylamino)methylamino]oxysulfanyl-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid;sulfur trioxide?
3-[[4-[(methoxymethylamino)methylamino]oxysulfanyl-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid;4-[[4-[(methoxymethylamino)methylamino]oxysulfanyl-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid;sulfur trioxide has a molecular weight of 1151.24 g/mol, XLogP of 0.37, 27 rotatable bonds, 12 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(methoxymethylamino)methylamino]oxysulfanyl-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid;4-[[4-[(methoxymethylamino)methylamino]oxysulfanyl-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid;sulfur trioxide is sourced from PubChem (CID 158870078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).