7-(2-methyl-4-phenoxyphenyl)-3-(4-nitrophenyl)sulfonylcarbonyl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one

C28H18N4O7S2 — CID 139502850

IUPAC7-(2-methyl-4-phenoxyphenyl)-3-(4-nitrophenyl)sulfonylcarbonyl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one
SMILESCc1cc(Oc2ccccc2)ccc1N1C(=O)Nc2c(C(=O)S(=O)(=O)c3ccc([N+](=O)[O-])cc3)sc3nccc1c23
InChIInChI=1S/C28H18N4O7S2/c1-16-15-19(39-18-5-3-2-4-6-18)9-12-21(16)31-22-13-14-29-26-23(22)24(30-28(31)34)25(40-26)27(33)41(37,38)20-10-7-17(8-11-20)32(35)36/h2-15H,1H3,(H,30,34)
InChIKeyIRYIZBHXPMKITC-UHFFFAOYSA-N
MW586.61 g/mol
LogP6.60
Rot. Bonds6

About 7-(2-methyl-4-phenoxyphenyl)-3-(4-nitrophenyl)sulfonylcarbonyl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one

7-(2-methyl-4-phenoxyphenyl)-3-(4-nitrophenyl)sulfonylcarbonyl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one (PubChem CID 139502850) has the molecular formula C28H18N4O7S2 and a molecular weight of 586.61 g/mol. Its IUPAC name is 7-(2-methyl-4-phenoxyphenyl)-3-(4-nitrophenyl)sulfonylcarbonyl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one.

Molecular Properties

Compound Name7-(2-methyl-4-phenoxyphenyl)-3-(4-nitrophenyl)sulfonylcarbonyl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one
PubChem CID139502850
Molecular FormulaC28H18N4O7S2
Molecular Weight586.61 g/mol
Exact Mass586.06
IUPAC Name7-(2-methyl-4-phenoxyphenyl)-3-(4-nitrophenyl)sulfonylcarbonyl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one
SMILESCc1cc(Oc2ccccc2)ccc1N1C(=O)Nc2c(C(=O)S(=O)(=O)c3ccc([N+](=O)[O-])cc3)sc3nccc1c23
InChIInChI=1S/C28H18N4O7S2/c1-16-15-19(39-18-5-3-2-4-6-18)9-12-21(16)31-22-13-14-29-26-23(22)24(30-28(31)34)25(40-26)27(33)41(37,38)20-10-7-17(8-11-20)32(35)36/h2-15H,1H3,(H,30,34)
InChIKeyIRYIZBHXPMKITC-UHFFFAOYSA-N
XLogP6.60
TPSA148.81 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.61
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(2-methyl-4-phenoxyphenyl)-3-(4-nitrophenyl)sulfonylcarbonyl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one?
The IUPAC name of 7-(2-methyl-4-phenoxyphenyl)-3-(4-nitrophenyl)sulfonylcarbonyl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one (CID 139502850) is 7-(2-methyl-4-phenoxyphenyl)-3-(4-nitrophenyl)sulfonylcarbonyl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one.
What is the SMILES notation for 7-(2-methyl-4-phenoxyphenyl)-3-(4-nitrophenyl)sulfonylcarbonyl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one?
The canonical SMILES for 7-(2-methyl-4-phenoxyphenyl)-3-(4-nitrophenyl)sulfonylcarbonyl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one is Cc1cc(Oc2ccccc2)ccc1N1C(=O)Nc2c(C(=O)S(=O)(=O)c3ccc([N+](=O)[O-])cc3)sc3nccc1c23.
What is the InChIKey of 7-(2-methyl-4-phenoxyphenyl)-3-(4-nitrophenyl)sulfonylcarbonyl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one?
The InChIKey is IRYIZBHXPMKITC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18N4O7S2/c1-16-15-19(39-18-5-3-2-4-6-18)9-12-21(16)31-22-13-14-29-26-23(22)24(30-28(31)34)25(40-26)27(33)41(37,38)20-10-7-17(8-11-20)32(35)36/h2-15H,1H3,(H,30,34).
What are the key properties of 7-(2-methyl-4-phenoxyphenyl)-3-(4-nitrophenyl)sulfonylcarbonyl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one?
7-(2-methyl-4-phenoxyphenyl)-3-(4-nitrophenyl)sulfonylcarbonyl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one has a molecular weight of 586.61 g/mol, XLogP of 6.60, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-methyl-4-phenoxyphenyl)-3-(4-nitrophenyl)sulfonylcarbonyl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one is sourced from PubChem (CID 139502850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).