N-[3-[5-[(4-methoxyphenyl)methyl]-10,12-dioxo-11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraen-3-yl]phenyl]benzenesulfonamide

C36H29N5O5S — CID 59507102

IUPACN-[3-[5-[(4-methoxyphenyl)methyl]-10,12-dioxo-11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraen-3-yl]phenyl]benzenesulfonamide
SMILESCOc1ccc(Cn2nc(-c3cccc(NS(=O)(=O)c4ccccc4)c3)c3c4c(cnc32)C(=O)N(CCc2ccccc2)C4=O)cc1
InChIInChI=1S/C36H29N5O5S/c1-46-28-17-15-25(16-18-28)23-41-34-32(31-30(22-37-34)35(42)40(36(31)43)20-19-24-9-4-2-5-10-24)33(38-41)26-11-8-12-27(21-26)39-47(44,45)29-13-6-3-7-14-29/h2-18,21-22,39H,19-20,23H2,1H3
InChIKeyDDJVDZHGAVERFY-UHFFFAOYSA-N
MW643.73 g/mol
LogP5.79
Rot. Bonds10

About N-[3-[5-[(4-methoxyphenyl)methyl]-10,12-dioxo-11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraen-3-yl]phenyl]benzenesulfonamide

N-[3-[5-[(4-methoxyphenyl)methyl]-10,12-dioxo-11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraen-3-yl]phenyl]benzenesulfonamide (PubChem CID 59507102) has the molecular formula C36H29N5O5S and a molecular weight of 643.73 g/mol. Its IUPAC name is N-[3-[5-[(4-methoxyphenyl)methyl]-10,12-dioxo-11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraen-3-yl]phenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[3-[5-[(4-methoxyphenyl)methyl]-10,12-dioxo-11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraen-3-yl]phenyl]benzenesulfonamide
PubChem CID59507102
Molecular FormulaC36H29N5O5S
Molecular Weight643.73 g/mol
Exact Mass643.19
IUPAC NameN-[3-[5-[(4-methoxyphenyl)methyl]-10,12-dioxo-11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraen-3-yl]phenyl]benzenesulfonamide
SMILESCOc1ccc(Cn2nc(-c3cccc(NS(=O)(=O)c4ccccc4)c3)c3c4c(cnc32)C(=O)N(CCc2ccccc2)C4=O)cc1
InChIInChI=1S/C36H29N5O5S/c1-46-28-17-15-25(16-18-28)23-41-34-32(31-30(22-37-34)35(42)40(36(31)43)20-19-24-9-4-2-5-10-24)33(38-41)26-11-8-12-27(21-26)39-47(44,45)29-13-6-3-7-14-29/h2-18,21-22,39H,19-20,23H2,1H3
InChIKeyDDJVDZHGAVERFY-UHFFFAOYSA-N
XLogP5.79
TPSA123.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.73
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze N-[3-[5-[(4-methoxyphenyl)methyl]-10,12-dioxo-11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraen-3-yl]phenyl]benzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-[(4-methoxyphenyl)methyl]-10,12-dioxo-11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraen-3-yl]phenyl]benzenesulfonamide?
The IUPAC name of N-[3-[5-[(4-methoxyphenyl)methyl]-10,12-dioxo-11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraen-3-yl]phenyl]benzenesulfonamide (CID 59507102) is N-[3-[5-[(4-methoxyphenyl)methyl]-10,12-dioxo-11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraen-3-yl]phenyl]benzenesulfonamide.
What is the SMILES notation for N-[3-[5-[(4-methoxyphenyl)methyl]-10,12-dioxo-11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraen-3-yl]phenyl]benzenesulfonamide?
The canonical SMILES for N-[3-[5-[(4-methoxyphenyl)methyl]-10,12-dioxo-11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraen-3-yl]phenyl]benzenesulfonamide is COc1ccc(Cn2nc(-c3cccc(NS(=O)(=O)c4ccccc4)c3)c3c4c(cnc32)C(=O)N(CCc2ccccc2)C4=O)cc1.
What is the InChIKey of N-[3-[5-[(4-methoxyphenyl)methyl]-10,12-dioxo-11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraen-3-yl]phenyl]benzenesulfonamide?
The InChIKey is DDJVDZHGAVERFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H29N5O5S/c1-46-28-17-15-25(16-18-28)23-41-34-32(31-30(22-37-34)35(42)40(36(31)43)20-19-24-9-4-2-5-10-24)33(38-41)26-11-8-12-27(21-26)39-47(44,45)29-13-6-3-7-14-29/h2-18,21-22,39H,19-20,23H2,1H3.
What are the key properties of N-[3-[5-[(4-methoxyphenyl)methyl]-10,12-dioxo-11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraen-3-yl]phenyl]benzenesulfonamide?
N-[3-[5-[(4-methoxyphenyl)methyl]-10,12-dioxo-11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraen-3-yl]phenyl]benzenesulfonamide has a molecular weight of 643.73 g/mol, XLogP of 5.79, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-[(4-methoxyphenyl)methyl]-10,12-dioxo-11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraen-3-yl]phenyl]benzenesulfonamide is sourced from PubChem (CID 59507102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).