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

C56H54Cl4N8O8S4 — CID 136814596

IUPAC2-chloro-N-propyl-3-[10,15,20-tris[2-chloro-3-(propylsulfamoyl)phenyl]-21,23-dihydroporphyrin-5-yl]benzenesulfonamide
SMILESCCCNS(=O)(=O)c1cccc(-c2c3nc(c(-c4cccc(S(=O)(=O)NCCC)c4Cl)c4ccc([nH]4)c(-c4cccc(S(=O)(=O)NCCC)c4Cl)c4nc(c(-c5cccc(S(=O)(=O)NCCC)c5Cl)c5ccc2[nH]5)C=C4)C=C3)c1Cl
InChIInChI=1S/C56H54Cl4N8O8S4/c1-5-29-61-77(69,70)45-17-9-13-33(53(45)57)49-37-21-23-39(65-37)50(34-14-10-18-46(54(34)58)78(71,72)62-30-6-2)41-25-27-43(67-41)52(36-16-12-20-48(56(36)60)80(75,76)64-32-8-4)44-28-26-42(68-44)51(40-24-22-38(49)66-40)35-15-11-19-47(55(35)59)79(73,74)63-31-7-3/h9-28,61-65,68H,5-8,29-32H2,1-4H3/b49-37-,49-38-,50-39-,50-41-,51-40-,51-42-,52-43-,52-44-
InChIKeyJJWYHQLBPHADOR-QURNHSOUSA-N
MW1237.18 g/mol
LogP12.69
Rot. Bonds20

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

2-chloro-N-propyl-3-[10,15,20-tris[2-chloro-3-(propylsulfamoyl)phenyl]-21,23-dihydroporphyrin-5-yl]benzenesulfonamide (PubChem CID 136814596) has the molecular formula C56H54Cl4N8O8S4 and a molecular weight of 1237.18 g/mol. Its IUPAC name is 2-chloro-N-propyl-3-[10,15,20-tris[2-chloro-3-(propylsulfamoyl)phenyl]-21,23-dihydroporphyrin-5-yl]benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-N-propyl-3-[10,15,20-tris[2-chloro-3-(propylsulfamoyl)phenyl]-21,23-dihydroporphyrin-5-yl]benzenesulfonamide
PubChem CID136814596
Molecular FormulaC56H54Cl4N8O8S4
Molecular Weight1237.18 g/mol
Exact Mass1234.17
IUPAC Name2-chloro-N-propyl-3-[10,15,20-tris[2-chloro-3-(propylsulfamoyl)phenyl]-21,23-dihydroporphyrin-5-yl]benzenesulfonamide
SMILESCCCNS(=O)(=O)c1cccc(-c2c3nc(c(-c4cccc(S(=O)(=O)NCCC)c4Cl)c4ccc([nH]4)c(-c4cccc(S(=O)(=O)NCCC)c4Cl)c4nc(c(-c5cccc(S(=O)(=O)NCCC)c5Cl)c5ccc2[nH]5)C=C4)C=C3)c1Cl
InChIInChI=1S/C56H54Cl4N8O8S4/c1-5-29-61-77(69,70)45-17-9-13-33(53(45)57)49-37-21-23-39(65-37)50(34-14-10-18-46(54(34)58)78(71,72)62-30-6-2)41-25-27-43(67-41)52(36-16-12-20-48(56(36)60)80(75,76)64-32-8-4)44-28-26-42(68-44)51(40-24-22-38(49)66-40)35-15-11-19-47(55(35)59)79(73,74)63-31-7-3/h9-28,61-65,68H,5-8,29-32H2,1-4H3/b49-37-,49-38-,50-39-,50-41-,51-40-,51-42-,52-43-,52-44-
InChIKeyJJWYHQLBPHADOR-QURNHSOUSA-N
XLogP12.69
TPSA242.04 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001237.18
LogP ≤ 512.69
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

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Related Compounds

4-chloro-N-propyl-3-[10,15,20-tris[2-chloro-5-(propylsulfamoyl)phenyl]-21,23-dihydroporphyrin-5-yl]benzenesulfonamide
CID 136814601
2,3-dimethyl-N-propylbenzenesulfonamide
CID 67800223
2,4-dichloro-N,N-dioctyl-3-[10,15,20-tris[2,6-dichloro-3-(dioctylsulfamoyl)phenyl]-21,23-dihydroporphyrin-5-yl]benzenesulfonamide
CID 136915919
nickel;2-[10,15,20-tris(2-carboxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid
CID 158282965
dimethyl-[2-[10,15,20-tris(2-dimethylsulfoniophenyl)-21,23-dihydroporphyrin-5-yl]phenyl]sulfanium
CID 136749684
CID 162310326
CID 162310326
2-methoxy-N-propylbenzenesulfonamide
CID 23128752
2-chloro-4-fluoro-3-[10,15,20-tris(2-chloro-6-fluoro-3-sulfophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonic acid
CID 136823380
2-(1,3-dioxoisoindol-2-yl)-N-propylbenzenesulfonamide
CID 168517046
N-[2-(diethylamino)ethyl]-4-[7,12,17-tris[4-[2-(diethylamino)ethylsulfamoyl]phenyl]-21,22,23-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaen-2-yl]benzenesulfonamide;2,7,12,17-tetraphenyl-21,22,23-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaene
CID 159762378
5,10,15,20-tetrakis(4-dodecylsulfonylphenyl)-21,23-dihydroporphyrin
CID 136900324
N-butylquinoline-8-sulfonamide
CID 2068304

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-propyl-3-[10,15,20-tris[2-chloro-3-(propylsulfamoyl)phenyl]-21,23-dihydroporphyrin-5-yl]benzenesulfonamide?
The IUPAC name of 2-chloro-N-propyl-3-[10,15,20-tris[2-chloro-3-(propylsulfamoyl)phenyl]-21,23-dihydroporphyrin-5-yl]benzenesulfonamide (CID 136814596) is 2-chloro-N-propyl-3-[10,15,20-tris[2-chloro-3-(propylsulfamoyl)phenyl]-21,23-dihydroporphyrin-5-yl]benzenesulfonamide.
What is the SMILES notation for 2-chloro-N-propyl-3-[10,15,20-tris[2-chloro-3-(propylsulfamoyl)phenyl]-21,23-dihydroporphyrin-5-yl]benzenesulfonamide?
The canonical SMILES for 2-chloro-N-propyl-3-[10,15,20-tris[2-chloro-3-(propylsulfamoyl)phenyl]-21,23-dihydroporphyrin-5-yl]benzenesulfonamide is CCCNS(=O)(=O)c1cccc(-c2c3nc(c(-c4cccc(S(=O)(=O)NCCC)c4Cl)c4ccc([nH]4)c(-c4cccc(S(=O)(=O)NCCC)c4Cl)c4nc(c(-c5cccc(S(=O)(=O)NCCC)c5Cl)c5ccc2[nH]5)C=C4)C=C3)c1Cl.
What is the InChIKey of 2-chloro-N-propyl-3-[10,15,20-tris[2-chloro-3-(propylsulfamoyl)phenyl]-21,23-dihydroporphyrin-5-yl]benzenesulfonamide?
The InChIKey is JJWYHQLBPHADOR-QURNHSOUSA-N. The full InChI is InChI=1S/C56H54Cl4N8O8S4/c1-5-29-61-77(69,70)45-17-9-13-33(53(45)57)49-37-21-23-39(65-37)50(34-14-10-18-46(54(34)58)78(71,72)62-30-6-2)41-25-27-43(67-41)52(36-16-12-20-48(56(36)60)80(75,76)64-32-8-4)44-28-26-42(68-44)51(40-24-22-38(49)66-40)35-15-11-19-47(55(35)59)79(73,74)63-31-7-3/h9-28,61-65,68H,5-8,29-32H2,1-4H3/b49-37-,49-38-,50-39-,50-41-,51-40-,51-42-,52-43-,52-44-.
What are the key properties of 2-chloro-N-propyl-3-[10,15,20-tris[2-chloro-3-(propylsulfamoyl)phenyl]-21,23-dihydroporphyrin-5-yl]benzenesulfonamide?
2-chloro-N-propyl-3-[10,15,20-tris[2-chloro-3-(propylsulfamoyl)phenyl]-21,23-dihydroporphyrin-5-yl]benzenesulfonamide has a molecular weight of 1237.18 g/mol, XLogP of 12.69, 20 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-propyl-3-[10,15,20-tris[2-chloro-3-(propylsulfamoyl)phenyl]-21,23-dihydroporphyrin-5-yl]benzenesulfonamide is sourced from PubChem (CID 136814596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).