4-[[8,15-dioxo-12-sulfo-16-(3-sulfobenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaen-10-yl]amino]-6-[(4-methylphenyl)sulfanylamino]benzene-1,3-disulfonic acid

C36H25N3O15S5 — CID 123533964

About 4-[[8,15-dioxo-12-sulfo-16-(3-sulfobenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaen-10-yl]amino]-6-[(4-methylphenyl)sulfanylamino]benzene-1,3-disulfonic acid

4-[[8,15-dioxo-12-sulfo-16-(3-sulfobenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaen-10-yl]amino]-6-[(4-methylphenyl)sulfanylamino]benzene-1,3-disulfonic acid (PubChem CID 123533964) has the molecular formula C36H25N3O15S5 and a molecular weight of 899.94 g/mol. Its IUPAC name is 4-[[8,15-dioxo-12-sulfo-16-(3-sulfobenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaen-10-yl]amino]-6-[(4-methylphenyl)sulfanylamino]benzene-1,3-disulfonic acid.

Molecular Properties

• Compound Name: 4-[[8,15-dioxo-12-sulfo-16-(3-sulfobenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaen-10-yl]amino]-6-[(4-methylphenyl)sulfanylamino]benzene-1,3-disulfonic acid
• PubChem CID: 123533964
• Molecular Formula: C36H25N3O15S5
• Molecular Weight: 899.94 g/mol
• Exact Mass: 898.99
• IUPAC Name: 4-[[8,15-dioxo-12-sulfo-16-(3-sulfobenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaen-10-yl]amino]-6-[(4-methylphenyl)sulfanylamino]benzene-1,3-disulfonic acid
• SMILES: Cc1ccc(SNc2cc(Nc3cc(S(=O)(=O)O)c4[nH]c(=O)c(C(=O)c5cccc(S(=O)(=O)O)c5)c5c4c3C(=O)c3ccccc3-5)c(S(=O)(=O)O)cc2S(=O)(=O)O)cc1
• InChI: InChI=1S/C36H25N3O15S5/c1-17-9-11-19(12-10-17)55-39-24-14-23(26(57(46,47)48)16-27(24)58(49,50)51)37-25-15-28(59(52,53)54)33-31-29(21-7-2-3-8-22(21)35(41)30(25)31)32(36(42)38-33)34(40)18-5-4-6-20(13-18)56(43,44)45/h2-16,37,39H,1H3,(H,38,42)(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)
• InChIKey: RJDZAXZKXAHNRT-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 308.54 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	899.94
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[8,15-dioxo-12-sulfo-16-(3-sulfobenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaen-10-yl]amino]-6-[(4-methylphenyl)sulfanylamino]benzene-1,3-disulfonic acid?

The IUPAC name of 4-[[8,15-dioxo-12-sulfo-16-(3-sulfobenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaen-10-yl]amino]-6-[(4-methylphenyl)sulfanylamino]benzene-1,3-disulfonic acid (CID 123533964) is 4-[[8,15-dioxo-12-sulfo-16-(3-sulfobenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaen-10-yl]amino]-6-[(4-methylphenyl)sulfanylamino]benzene-1,3-disulfonic acid.

What is the SMILES notation for 4-[[8,15-dioxo-12-sulfo-16-(3-sulfobenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaen-10-yl]amino]-6-[(4-methylphenyl)sulfanylamino]benzene-1,3-disulfonic acid?

The canonical SMILES for 4-[[8,15-dioxo-12-sulfo-16-(3-sulfobenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaen-10-yl]amino]-6-[(4-methylphenyl)sulfanylamino]benzene-1,3-disulfonic acid is Cc1ccc(SNc2cc(Nc3cc(S(=O)(=O)O)c4[nH]c(=O)c(C(=O)c5cccc(S(=O)(=O)O)c5)c5c4c3C(=O)c3ccccc3-5)c(S(=O)(=O)O)cc2S(=O)(=O)O)cc1.

What is the InChIKey of 4-[[8,15-dioxo-12-sulfo-16-(3-sulfobenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaen-10-yl]amino]-6-[(4-methylphenyl)sulfanylamino]benzene-1,3-disulfonic acid?

The InChIKey is RJDZAXZKXAHNRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H25N3O15S5/c1-17-9-11-19(12-10-17)55-39-24-14-23(26(57(46,47)48)16-27(24)58(49,50)51)37-25-15-28(59(52,53)54)33-31-29(21-7-2-3-8-22(21)35(41)30(25)31)32(36(42)38-33)34(40)18-5-4-6-20(13-18)56(43,44)45/h2-16,37,39H,1H3,(H,38,42)(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54).

What are the key properties of 4-[[8,15-dioxo-12-sulfo-16-(3-sulfobenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaen-10-yl]amino]-6-[(4-methylphenyl)sulfanylamino]benzene-1,3-disulfonic acid?

4-[[8,15-dioxo-12-sulfo-16-(3-sulfobenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaen-10-yl]amino]-6-[(4-methylphenyl)sulfanylamino]benzene-1,3-disulfonic acid has a molecular weight of 899.94 g/mol, XLogP of 5.13, 11 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[8,15-dioxo-12-sulfo-16-(3-sulfobenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaen-10-yl]amino]-6-[(4-methylphenyl)sulfanylamino]benzene-1,3-disulfonic acid is sourced from PubChem (CID 123533964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).