4-chloro-N-methyl-3-[10,15,20-tris[2-chloro-5-(methylsulfamoyl)phenyl]-21,23-dihydroporphyrin-5-yl]benzenesulfonamide

C48H38Cl4N8O8S4 — CID 136814599

IUPAC4-chloro-N-methyl-3-[10,15,20-tris[2-chloro-5-(methylsulfamoyl)phenyl]-21,23-dihydroporphyrin-5-yl]benzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(Cl)c(-c2c3nc(c(-c4cc(S(=O)(=O)NC)ccc4Cl)c4ccc([nH]4)c(-c4cc(S(=O)(=O)NC)ccc4Cl)c4nc(c(-c5cc(S(=O)(=O)NC)ccc5Cl)c5ccc2[nH]5)C=C4)C=C3)c1
InChIInChI=1S/C48H38Cl4N8O8S4/c1-53-69(61,62)25-5-9-33(49)29(21-25)45-37-13-15-39(57-37)46(30-22-26(6-10-34(30)50)70(63,64)54-2)41-17-19-43(59-41)48(32-24-28(8-12-36(32)52)72(67,68)56-4)44-20-18-42(60-44)47(40-16-14-38(45)58-40)31-23-27(7-11-35(31)51)71(65,66)55-3/h5-24,53-57,60H,1-4H3/b45-37-,45-38-,46-39-,46-41-,47-40-,47-42-,48-43-,48-44-
InChIKeyVMHPMNFDTXDFEI-PJEPRTEXSA-N
MW1124.96 g/mol
LogP9.57
Rot. Bonds12

About 4-chloro-N-methyl-3-[10,15,20-tris[2-chloro-5-(methylsulfamoyl)phenyl]-21,23-dihydroporphyrin-5-yl]benzenesulfonamide

4-chloro-N-methyl-3-[10,15,20-tris[2-chloro-5-(methylsulfamoyl)phenyl]-21,23-dihydroporphyrin-5-yl]benzenesulfonamide (PubChem CID 136814599) has the molecular formula C48H38Cl4N8O8S4 and a molecular weight of 1124.96 g/mol. Its IUPAC name is 4-chloro-N-methyl-3-[10,15,20-tris[2-chloro-5-(methylsulfamoyl)phenyl]-21,23-dihydroporphyrin-5-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-methyl-3-[10,15,20-tris[2-chloro-5-(methylsulfamoyl)phenyl]-21,23-dihydroporphyrin-5-yl]benzenesulfonamide
PubChem CID136814599
Molecular FormulaC48H38Cl4N8O8S4
Molecular Weight1124.96 g/mol
Exact Mass1122.04
IUPAC Name4-chloro-N-methyl-3-[10,15,20-tris[2-chloro-5-(methylsulfamoyl)phenyl]-21,23-dihydroporphyrin-5-yl]benzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(Cl)c(-c2c3nc(c(-c4cc(S(=O)(=O)NC)ccc4Cl)c4ccc([nH]4)c(-c4cc(S(=O)(=O)NC)ccc4Cl)c4nc(c(-c5cc(S(=O)(=O)NC)ccc5Cl)c5ccc2[nH]5)C=C4)C=C3)c1
InChIInChI=1S/C48H38Cl4N8O8S4/c1-53-69(61,62)25-5-9-33(49)29(21-25)45-37-13-15-39(57-37)46(30-22-26(6-10-34(30)50)70(63,64)54-2)41-17-19-43(59-41)48(32-24-28(8-12-36(32)52)72(67,68)56-4)44-20-18-42(60-44)47(40-16-14-38(45)58-40)31-23-27(7-11-35(31)51)71(65,66)55-3/h5-24,53-57,60H,1-4H3/b45-37-,45-38-,46-39-,46-41-,47-40-,47-42-,48-43-,48-44-
InChIKeyVMHPMNFDTXDFEI-PJEPRTEXSA-N
XLogP9.57
TPSA242.04 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001124.96
LogP ≤ 59.57
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-methyl-3-[10,15,20-tris[2-chloro-5-(methylsulfamoyl)phenyl]-21,23-dihydroporphyrin-5-yl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-methyl-3-[10,15,20-tris[2-chloro-5-(methylsulfamoyl)phenyl]-21,23-dihydroporphyrin-5-yl]benzenesulfonamide (CID 136814599) is 4-chloro-N-methyl-3-[10,15,20-tris[2-chloro-5-(methylsulfamoyl)phenyl]-21,23-dihydroporphyrin-5-yl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-methyl-3-[10,15,20-tris[2-chloro-5-(methylsulfamoyl)phenyl]-21,23-dihydroporphyrin-5-yl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-methyl-3-[10,15,20-tris[2-chloro-5-(methylsulfamoyl)phenyl]-21,23-dihydroporphyrin-5-yl]benzenesulfonamide is CNS(=O)(=O)c1ccc(Cl)c(-c2c3nc(c(-c4cc(S(=O)(=O)NC)ccc4Cl)c4ccc([nH]4)c(-c4cc(S(=O)(=O)NC)ccc4Cl)c4nc(c(-c5cc(S(=O)(=O)NC)ccc5Cl)c5ccc2[nH]5)C=C4)C=C3)c1.
What is the InChIKey of 4-chloro-N-methyl-3-[10,15,20-tris[2-chloro-5-(methylsulfamoyl)phenyl]-21,23-dihydroporphyrin-5-yl]benzenesulfonamide?
The InChIKey is VMHPMNFDTXDFEI-PJEPRTEXSA-N. The full InChI is InChI=1S/C48H38Cl4N8O8S4/c1-53-69(61,62)25-5-9-33(49)29(21-25)45-37-13-15-39(57-37)46(30-22-26(6-10-34(30)50)70(63,64)54-2)41-17-19-43(59-41)48(32-24-28(8-12-36(32)52)72(67,68)56-4)44-20-18-42(60-44)47(40-16-14-38(45)58-40)31-23-27(7-11-35(31)51)71(65,66)55-3/h5-24,53-57,60H,1-4H3/b45-37-,45-38-,46-39-,46-41-,47-40-,47-42-,48-43-,48-44-.
What are the key properties of 4-chloro-N-methyl-3-[10,15,20-tris[2-chloro-5-(methylsulfamoyl)phenyl]-21,23-dihydroporphyrin-5-yl]benzenesulfonamide?
4-chloro-N-methyl-3-[10,15,20-tris[2-chloro-5-(methylsulfamoyl)phenyl]-21,23-dihydroporphyrin-5-yl]benzenesulfonamide has a molecular weight of 1124.96 g/mol, XLogP of 9.57, 12 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-methyl-3-[10,15,20-tris[2-chloro-5-(methylsulfamoyl)phenyl]-21,23-dihydroporphyrin-5-yl]benzenesulfonamide is sourced from PubChem (CID 136814599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).