2,4-difluoro-N-methyl-3-[10,15,20-tris[2,6-difluoro-3-(methylsulfamoyl)phenyl]-2,3,12,13,22,24-hexahydroporphyrin-5-yl]benzenesulfonamide

C48H38F8N8O8S4 — CID 86287614

IUPAC2,4-difluoro-N-methyl-3-[10,15,20-tris[2,6-difluoro-3-(methylsulfamoyl)phenyl]-2,3,12,13,22,24-hexahydroporphyrin-5-yl]benzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(F)c(-c2c3nc(c(-c4c(F)ccc(S(=O)(=O)NC)c4F)c4ccc([nH]4)c(-c4c(F)ccc(S(=O)(=O)NC)c4F)c4nc(c(-c5c(F)ccc(S(=O)(=O)NC)c5F)c5ccc2[nH]5)CC4)CC3)c1F
InChIInChI=1S/C48H38F8N8O8S4/c1-57-73(65,66)33-17-5-21(49)37(45(33)53)41-25-9-11-27(61-25)42(38-22(50)6-18-34(46(38)54)74(67,68)58-2)29-13-15-31(63-29)44(40-24(52)8-20-36(48(40)56)76(71,72)60-4)32-16-14-30(64-32)43(28-12-10-26(41)62-28)39-23(51)7-19-35(47(39)55)75(69,70)59-3/h5-9,11,14,16-20,57-61,64H,10,12-13,15H2,1-4H3/b41-25+,41-26+,42-27+,42-29+,43-28+,43-30+,44-31+,44-32+
InChIKeyCKRVBMUJCFKRND-ZXWMLXKTSA-N
MW1135.13 g/mol
LogP7.30
Rot. Bonds12

About 2,4-difluoro-N-methyl-3-[10,15,20-tris[2,6-difluoro-3-(methylsulfamoyl)phenyl]-2,3,12,13,22,24-hexahydroporphyrin-5-yl]benzenesulfonamide

2,4-difluoro-N-methyl-3-[10,15,20-tris[2,6-difluoro-3-(methylsulfamoyl)phenyl]-2,3,12,13,22,24-hexahydroporphyrin-5-yl]benzenesulfonamide (PubChem CID 86287614) has the molecular formula C48H38F8N8O8S4 and a molecular weight of 1135.13 g/mol. Its IUPAC name is 2,4-difluoro-N-methyl-3-[10,15,20-tris[2,6-difluoro-3-(methylsulfamoyl)phenyl]-2,3,12,13,22,24-hexahydroporphyrin-5-yl]benzenesulfonamide.

Molecular Properties

Compound Name2,4-difluoro-N-methyl-3-[10,15,20-tris[2,6-difluoro-3-(methylsulfamoyl)phenyl]-2,3,12,13,22,24-hexahydroporphyrin-5-yl]benzenesulfonamide
PubChem CID86287614
Molecular FormulaC48H38F8N8O8S4
Molecular Weight1135.13 g/mol
Exact Mass1134.16
IUPAC Name2,4-difluoro-N-methyl-3-[10,15,20-tris[2,6-difluoro-3-(methylsulfamoyl)phenyl]-2,3,12,13,22,24-hexahydroporphyrin-5-yl]benzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(F)c(-c2c3nc(c(-c4c(F)ccc(S(=O)(=O)NC)c4F)c4ccc([nH]4)c(-c4c(F)ccc(S(=O)(=O)NC)c4F)c4nc(c(-c5c(F)ccc(S(=O)(=O)NC)c5F)c5ccc2[nH]5)CC4)CC3)c1F
InChIInChI=1S/C48H38F8N8O8S4/c1-57-73(65,66)33-17-5-21(49)37(45(33)53)41-25-9-11-27(61-25)42(38-22(50)6-18-34(46(38)54)74(67,68)58-2)29-13-15-31(63-29)44(40-24(52)8-20-36(48(40)56)76(71,72)60-4)32-16-14-30(64-32)43(28-12-10-26(41)62-28)39-23(51)7-19-35(47(39)55)75(69,70)59-3/h5-9,11,14,16-20,57-61,64H,10,12-13,15H2,1-4H3/b41-25+,41-26+,42-27+,42-29+,43-28+,43-30+,44-31+,44-32+
InChIKeyCKRVBMUJCFKRND-ZXWMLXKTSA-N
XLogP7.30
TPSA242.04 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001135.13
LogP ≤ 57.30
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze 2,4-difluoro-N-methyl-3-[10,15,20-tris[2,6-difluoro-3-(methylsulfamoyl)phenyl]-2,3,12,13,22,24-hexahydroporphyrin-5-yl]benzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-N-methyl-3-[10,15,20-tris[2,6-difluoro-3-(methylsulfamoyl)phenyl]-2,3,12,13,22,24-hexahydroporphyrin-5-yl]benzenesulfonamide?
The IUPAC name of 2,4-difluoro-N-methyl-3-[10,15,20-tris[2,6-difluoro-3-(methylsulfamoyl)phenyl]-2,3,12,13,22,24-hexahydroporphyrin-5-yl]benzenesulfonamide (CID 86287614) is 2,4-difluoro-N-methyl-3-[10,15,20-tris[2,6-difluoro-3-(methylsulfamoyl)phenyl]-2,3,12,13,22,24-hexahydroporphyrin-5-yl]benzenesulfonamide.
What is the SMILES notation for 2,4-difluoro-N-methyl-3-[10,15,20-tris[2,6-difluoro-3-(methylsulfamoyl)phenyl]-2,3,12,13,22,24-hexahydroporphyrin-5-yl]benzenesulfonamide?
The canonical SMILES for 2,4-difluoro-N-methyl-3-[10,15,20-tris[2,6-difluoro-3-(methylsulfamoyl)phenyl]-2,3,12,13,22,24-hexahydroporphyrin-5-yl]benzenesulfonamide is CNS(=O)(=O)c1ccc(F)c(-c2c3nc(c(-c4c(F)ccc(S(=O)(=O)NC)c4F)c4ccc([nH]4)c(-c4c(F)ccc(S(=O)(=O)NC)c4F)c4nc(c(-c5c(F)ccc(S(=O)(=O)NC)c5F)c5ccc2[nH]5)CC4)CC3)c1F.
What is the InChIKey of 2,4-difluoro-N-methyl-3-[10,15,20-tris[2,6-difluoro-3-(methylsulfamoyl)phenyl]-2,3,12,13,22,24-hexahydroporphyrin-5-yl]benzenesulfonamide?
The InChIKey is CKRVBMUJCFKRND-ZXWMLXKTSA-N. The full InChI is InChI=1S/C48H38F8N8O8S4/c1-57-73(65,66)33-17-5-21(49)37(45(33)53)41-25-9-11-27(61-25)42(38-22(50)6-18-34(46(38)54)74(67,68)58-2)29-13-15-31(63-29)44(40-24(52)8-20-36(48(40)56)76(71,72)60-4)32-16-14-30(64-32)43(28-12-10-26(41)62-28)39-23(51)7-19-35(47(39)55)75(69,70)59-3/h5-9,11,14,16-20,57-61,64H,10,12-13,15H2,1-4H3/b41-25+,41-26+,42-27+,42-29+,43-28+,43-30+,44-31+,44-32+.
What are the key properties of 2,4-difluoro-N-methyl-3-[10,15,20-tris[2,6-difluoro-3-(methylsulfamoyl)phenyl]-2,3,12,13,22,24-hexahydroporphyrin-5-yl]benzenesulfonamide?
2,4-difluoro-N-methyl-3-[10,15,20-tris[2,6-difluoro-3-(methylsulfamoyl)phenyl]-2,3,12,13,22,24-hexahydroporphyrin-5-yl]benzenesulfonamide has a molecular weight of 1135.13 g/mol, XLogP of 7.30, 12 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-N-methyl-3-[10,15,20-tris[2,6-difluoro-3-(methylsulfamoyl)phenyl]-2,3,12,13,22,24-hexahydroporphyrin-5-yl]benzenesulfonamide is sourced from PubChem (CID 86287614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).