2-[5-(benzenesulfonyl)-11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-methyl-12-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-4-yl]acetaldehyde

C26H22F2N4O6S — CID 86705663

IUPAC2-[5-(benzenesulfonyl)-11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-methyl-12-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-4-yl]acetaldehyde
SMILESCOc1cc(OC)c(F)c(N2Cc3cnc4c(cc(CC=O)n4S(=O)(=O)c4ccccc4)c3N(C)C2=O)c1F
InChIInChI=1S/C26H22F2N4O6S/c1-30-23-15(14-31(26(30)34)24-21(27)19(37-2)12-20(38-3)22(24)28)13-29-25-18(23)11-16(9-10-33)32(25)39(35,36)17-7-5-4-6-8-17/h4-8,10-13H,9,14H2,1-3H3
InChIKeySSJFTZNTYUTXBL-UHFFFAOYSA-N
MW556.55 g/mol
LogP3.89
Rot. Bonds7

About 2-[5-(benzenesulfonyl)-11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-methyl-12-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-4-yl]acetaldehyde

2-[5-(benzenesulfonyl)-11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-methyl-12-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-4-yl]acetaldehyde (PubChem CID 86705663) has the molecular formula C26H22F2N4O6S and a molecular weight of 556.55 g/mol. Its IUPAC name is 2-[5-(benzenesulfonyl)-11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-methyl-12-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-4-yl]acetaldehyde.

Molecular Properties

Compound Name2-[5-(benzenesulfonyl)-11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-methyl-12-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-4-yl]acetaldehyde
PubChem CID86705663
Molecular FormulaC26H22F2N4O6S
Molecular Weight556.55 g/mol
Exact Mass556.12
IUPAC Name2-[5-(benzenesulfonyl)-11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-methyl-12-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-4-yl]acetaldehyde
SMILESCOc1cc(OC)c(F)c(N2Cc3cnc4c(cc(CC=O)n4S(=O)(=O)c4ccccc4)c3N(C)C2=O)c1F
InChIInChI=1S/C26H22F2N4O6S/c1-30-23-15(14-31(26(30)34)24-21(27)19(37-2)12-20(38-3)22(24)28)13-29-25-18(23)11-16(9-10-33)32(25)39(35,36)17-7-5-4-6-8-17/h4-8,10-13H,9,14H2,1-3H3
InChIKeySSJFTZNTYUTXBL-UHFFFAOYSA-N
XLogP3.89
TPSA111.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.55
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(benzenesulfonyl)-11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-methyl-12-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-4-yl]acetaldehyde?
The IUPAC name of 2-[5-(benzenesulfonyl)-11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-methyl-12-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-4-yl]acetaldehyde (CID 86705663) is 2-[5-(benzenesulfonyl)-11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-methyl-12-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-4-yl]acetaldehyde.
What is the SMILES notation for 2-[5-(benzenesulfonyl)-11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-methyl-12-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-4-yl]acetaldehyde?
The canonical SMILES for 2-[5-(benzenesulfonyl)-11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-methyl-12-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-4-yl]acetaldehyde is COc1cc(OC)c(F)c(N2Cc3cnc4c(cc(CC=O)n4S(=O)(=O)c4ccccc4)c3N(C)C2=O)c1F.
What is the InChIKey of 2-[5-(benzenesulfonyl)-11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-methyl-12-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-4-yl]acetaldehyde?
The InChIKey is SSJFTZNTYUTXBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F2N4O6S/c1-30-23-15(14-31(26(30)34)24-21(27)19(37-2)12-20(38-3)22(24)28)13-29-25-18(23)11-16(9-10-33)32(25)39(35,36)17-7-5-4-6-8-17/h4-8,10-13H,9,14H2,1-3H3.
What are the key properties of 2-[5-(benzenesulfonyl)-11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-methyl-12-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-4-yl]acetaldehyde?
2-[5-(benzenesulfonyl)-11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-methyl-12-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-4-yl]acetaldehyde has a molecular weight of 556.55 g/mol, XLogP of 3.89, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(benzenesulfonyl)-11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-methyl-12-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-4-yl]acetaldehyde is sourced from PubChem (CID 86705663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).