N-methyl-N-(pyridin-4-ylmethyl)-4-[10,15,20-tris[4-[methyl(pyridin-4-ylmethyl)sulfamoyl]phenyl]-21,23-dihydroporphyrin-5-yl]benzenesulfonamide

C72H62N12O8S4 — CID 101478342

IUPACN-methyl-N-(pyridin-4-ylmethyl)-4-[10,15,20-tris[4-[methyl(pyridin-4-ylmethyl)sulfamoyl]phenyl]-21,23-dihydroporphyrin-5-yl]benzenesulfonamide
SMILESCN(Cc1ccncc1)S(=O)(=O)c1ccc(-c2c3nc(c(-c4ccc(S(=O)(=O)N(C)Cc5ccncc5)cc4)c4ccc([nH]4)c(-c4ccc(S(=O)(=O)N(C)Cc5ccncc5)cc4)c4nc(c(-c5ccc(S(=O)(=O)N(C)Cc6ccncc6)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C72H62N12O8S4/c1-81(45-49-29-37-73-38-30-49)93(85,86)57-13-5-53(6-14-57)69-61-21-23-63(77-61)70(54-7-15-58(16-8-54)94(87,88)82(2)46-50-31-39-74-40-32-50)65-25-27-67(79-65)72(56-11-19-60(20-12-56)96(91,92)84(4)48-52-35-43-76-44-36-52)68-28-26-66(80-68)71(64-24-22-62(69)78-64)55-9-17-59(18-10-55)95(89,90)83(3)47-51-33-41-75-42-34-51/h5-44,77,80H,45-48H2,1-4H3/b69-61-,69-62-,70-63-,70-65-,71-64-,71-66-,72-67-,72-68-
InChIKeyVNZNGYMIPXUBIM-CIILXYKUSA-N
MW1351.63 g/mol
LogP12.19
Rot. Bonds20

About N-methyl-N-(pyridin-4-ylmethyl)-4-[10,15,20-tris[4-[methyl(pyridin-4-ylmethyl)sulfamoyl]phenyl]-21,23-dihydroporphyrin-5-yl]benzenesulfonamide

N-methyl-N-(pyridin-4-ylmethyl)-4-[10,15,20-tris[4-[methyl(pyridin-4-ylmethyl)sulfamoyl]phenyl]-21,23-dihydroporphyrin-5-yl]benzenesulfonamide (PubChem CID 101478342) has the molecular formula C72H62N12O8S4 and a molecular weight of 1351.63 g/mol. Its IUPAC name is N-methyl-N-(pyridin-4-ylmethyl)-4-[10,15,20-tris[4-[methyl(pyridin-4-ylmethyl)sulfamoyl]phenyl]-21,23-dihydroporphyrin-5-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-methyl-N-(pyridin-4-ylmethyl)-4-[10,15,20-tris[4-[methyl(pyridin-4-ylmethyl)sulfamoyl]phenyl]-21,23-dihydroporphyrin-5-yl]benzenesulfonamide
PubChem CID101478342
Molecular FormulaC72H62N12O8S4
Molecular Weight1351.63 g/mol
Exact Mass1350.37
IUPAC NameN-methyl-N-(pyridin-4-ylmethyl)-4-[10,15,20-tris[4-[methyl(pyridin-4-ylmethyl)sulfamoyl]phenyl]-21,23-dihydroporphyrin-5-yl]benzenesulfonamide
SMILESCN(Cc1ccncc1)S(=O)(=O)c1ccc(-c2c3nc(c(-c4ccc(S(=O)(=O)N(C)Cc5ccncc5)cc4)c4ccc([nH]4)c(-c4ccc(S(=O)(=O)N(C)Cc5ccncc5)cc4)c4nc(c(-c5ccc(S(=O)(=O)N(C)Cc6ccncc6)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C72H62N12O8S4/c1-81(45-49-29-37-73-38-30-49)93(85,86)57-13-5-53(6-14-57)69-61-21-23-63(77-61)70(54-7-15-58(16-8-54)94(87,88)82(2)46-50-31-39-74-40-32-50)65-25-27-67(79-65)72(56-11-19-60(20-12-56)96(91,92)84(4)48-52-35-43-76-44-36-52)68-28-26-66(80-68)71(64-24-22-62(69)78-64)55-9-17-59(18-10-55)95(89,90)83(3)47-51-33-41-75-42-34-51/h5-44,77,80H,45-48H2,1-4H3/b69-61-,69-62-,70-63-,70-65-,71-64-,71-66-,72-67-,72-68-
InChIKeyVNZNGYMIPXUBIM-CIILXYKUSA-N
XLogP12.19
TPSA258.44 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds20
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001351.63
LogP ≤ 512.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Analyze N-methyl-N-(pyridin-4-ylmethyl)-4-[10,15,20-tris[4-[methyl(pyridin-4-ylmethyl)sulfamoyl]phenyl]-21,23-dihydroporphyrin-5-yl]benzenesulfonamide with MolForge

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Related Compounds

Benzenesulfonic acid, 4,4',4'',4'''-(21H,23H-porphine-5,10,15,20-tetrayl)tetrakis-, tetrasodium salt
CID 135398549
Tmpyp
CID 135442972
4-[10,15,20-Tris(4-sulfophenyl)-21,24-dihydroporphyrin-5-yl]benzenesulfonic acid
CID 49561
5,10,15,20-Tetrakis[2,3,5,6-tetrafluoro-4-(n-methylpyridinium4-ylsulfanyl)phenyl]porphyrin tetra-iodide
CID 56649278
Benzenesulfonic acid, 4,4',4'',4'''-(21H,23H-porphine-5,10,15,20-tetrayl)tetrakis-, sodium salt (1:4)
CID 135530797
4,4',4'',4'''-(Porphine-5,10,15,20-tetrayl)tetrakis(benzene-sulfonic acid) tetrasodium salt dodecahydrate
CID 135742710
Tpcs2A
CID 44177671
Tetrakis(4-methylbenzenesulfonate);5,10,15,20-tetrakis(3-fluoro-1-methylpyridin-1-ium-4-yl)-21,22-dihydroporphyrin
CID 44281637
5-[4-[1-(Benzenesulfonyl)indol-3-yl]phenyl]-10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin trichloride
CID 135860205
5-[5-(9,9-Dimethylfluoren-2-yl)-1-methylpyridin-1-ium-3-yl]-10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin;tetrakis(4-methylbenzenesulfonate)
CID 135860226
Tetrasodium;4-[2,7,17-tris(4-sulfonatophenyl)-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-12-yl]benzenesulfonate
CID 135981337
Tetrakis(4-methylbenzenesulfonate);trimethyl-[4-[10-(trimethylazaniumyl)-15,20-bis[4-(trimethylazaniumyl)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]azanium
CID 136117824

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-(pyridin-4-ylmethyl)-4-[10,15,20-tris[4-[methyl(pyridin-4-ylmethyl)sulfamoyl]phenyl]-21,23-dihydroporphyrin-5-yl]benzenesulfonamide?
The IUPAC name of N-methyl-N-(pyridin-4-ylmethyl)-4-[10,15,20-tris[4-[methyl(pyridin-4-ylmethyl)sulfamoyl]phenyl]-21,23-dihydroporphyrin-5-yl]benzenesulfonamide (CID 101478342) is N-methyl-N-(pyridin-4-ylmethyl)-4-[10,15,20-tris[4-[methyl(pyridin-4-ylmethyl)sulfamoyl]phenyl]-21,23-dihydroporphyrin-5-yl]benzenesulfonamide.
What is the SMILES notation for N-methyl-N-(pyridin-4-ylmethyl)-4-[10,15,20-tris[4-[methyl(pyridin-4-ylmethyl)sulfamoyl]phenyl]-21,23-dihydroporphyrin-5-yl]benzenesulfonamide?
The canonical SMILES for N-methyl-N-(pyridin-4-ylmethyl)-4-[10,15,20-tris[4-[methyl(pyridin-4-ylmethyl)sulfamoyl]phenyl]-21,23-dihydroporphyrin-5-yl]benzenesulfonamide is CN(Cc1ccncc1)S(=O)(=O)c1ccc(-c2c3nc(c(-c4ccc(S(=O)(=O)N(C)Cc5ccncc5)cc4)c4ccc([nH]4)c(-c4ccc(S(=O)(=O)N(C)Cc5ccncc5)cc4)c4nc(c(-c5ccc(S(=O)(=O)N(C)Cc6ccncc6)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1.
What is the InChIKey of N-methyl-N-(pyridin-4-ylmethyl)-4-[10,15,20-tris[4-[methyl(pyridin-4-ylmethyl)sulfamoyl]phenyl]-21,23-dihydroporphyrin-5-yl]benzenesulfonamide?
The InChIKey is VNZNGYMIPXUBIM-CIILXYKUSA-N. The full InChI is InChI=1S/C72H62N12O8S4/c1-81(45-49-29-37-73-38-30-49)93(85,86)57-13-5-53(6-14-57)69-61-21-23-63(77-61)70(54-7-15-58(16-8-54)94(87,88)82(2)46-50-31-39-74-40-32-50)65-25-27-67(79-65)72(56-11-19-60(20-12-56)96(91,92)84(4)48-52-35-43-76-44-36-52)68-28-26-66(80-68)71(64-24-22-62(69)78-64)55-9-17-59(18-10-55)95(89,90)83(3)47-51-33-41-75-42-34-51/h5-44,77,80H,45-48H2,1-4H3/b69-61-,69-62-,70-63-,70-65-,71-64-,71-66-,72-67-,72-68-.
What are the key properties of N-methyl-N-(pyridin-4-ylmethyl)-4-[10,15,20-tris[4-[methyl(pyridin-4-ylmethyl)sulfamoyl]phenyl]-21,23-dihydroporphyrin-5-yl]benzenesulfonamide?
N-methyl-N-(pyridin-4-ylmethyl)-4-[10,15,20-tris[4-[methyl(pyridin-4-ylmethyl)sulfamoyl]phenyl]-21,23-dihydroporphyrin-5-yl]benzenesulfonamide has a molecular weight of 1351.63 g/mol, XLogP of 12.19, 20 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-(pyridin-4-ylmethyl)-4-[10,15,20-tris[4-[methyl(pyridin-4-ylmethyl)sulfamoyl]phenyl]-21,23-dihydroporphyrin-5-yl]benzenesulfonamide is sourced from PubChem (CID 101478342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).