2-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]-N-[3-[4-(10,15,20-tripyridin-4-yl-21,22,23,24-tetrahydroporphyrin-5-yl)phenoxy]propyl]acetamide

C57H47N9O4S — CID 123737012

IUPAC2-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]-N-[3-[4-(10,15,20-tripyridin-4-yl-21,22,23,24-tetrahydroporphyrin-5-yl)phenoxy]propyl]acetamide
SMILESCc1ccc(S(=O)(=O)n2ccc(CC(=O)NCCCOc3ccc(C4=c5ccc([nH]5)=C(c5ccncc5)c5ccc([nH]5)C(c5ccncc5)=c5ccc([nH]5)=C(c5ccncc5)c5ccc4[nH]5)cc3)c2)cc1
InChIInChI=1S/C57H47N9O4S/c1-37-3-9-44(10-4-37)71(68,69)66-33-25-38(36-66)35-53(67)61-26-2-34-70-43-7-5-39(6-8-43)54-45-11-13-47(62-45)55(40-19-27-58-28-20-40)49-15-17-51(64-49)57(42-23-31-60-32-24-42)52-18-16-50(65-52)56(41-21-29-59-30-22-41)48-14-12-46(54)63-48/h3-25,27-33,36,62-65H,2,26,34-35H2,1H3,(H,61,67)
InChIKeySNOJOMZIVYZFPA-UHFFFAOYSA-N
MW954.13 g/mol
LogP5.96
Rot. Bonds13

About 2-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]-N-[3-[4-(10,15,20-tripyridin-4-yl-21,22,23,24-tetrahydroporphyrin-5-yl)phenoxy]propyl]acetamide

2-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]-N-[3-[4-(10,15,20-tripyridin-4-yl-21,22,23,24-tetrahydroporphyrin-5-yl)phenoxy]propyl]acetamide (PubChem CID 123737012) has the molecular formula C57H47N9O4S and a molecular weight of 954.13 g/mol. Its IUPAC name is 2-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]-N-[3-[4-(10,15,20-tripyridin-4-yl-21,22,23,24-tetrahydroporphyrin-5-yl)phenoxy]propyl]acetamide.

Molecular Properties

Compound Name2-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]-N-[3-[4-(10,15,20-tripyridin-4-yl-21,22,23,24-tetrahydroporphyrin-5-yl)phenoxy]propyl]acetamide
PubChem CID123737012
Molecular FormulaC57H47N9O4S
Molecular Weight954.13 g/mol
Exact Mass953.35
IUPAC Name2-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]-N-[3-[4-(10,15,20-tripyridin-4-yl-21,22,23,24-tetrahydroporphyrin-5-yl)phenoxy]propyl]acetamide
SMILESCc1ccc(S(=O)(=O)n2ccc(CC(=O)NCCCOc3ccc(C4=c5ccc([nH]5)=C(c5ccncc5)c5ccc([nH]5)C(c5ccncc5)=c5ccc([nH]5)=C(c5ccncc5)c5ccc4[nH]5)cc3)c2)cc1
InChIInChI=1S/C57H47N9O4S/c1-37-3-9-44(10-4-37)71(68,69)66-33-25-38(36-66)35-53(67)61-26-2-34-70-43-7-5-39(6-8-43)54-45-11-13-47(62-45)55(40-19-27-58-28-20-40)49-15-17-51(64-49)57(42-23-31-60-32-24-42)52-18-16-50(65-52)56(41-21-29-59-30-22-41)48-14-12-46(54)63-48/h3-25,27-33,36,62-65H,2,26,34-35H2,1H3,(H,61,67)
InChIKeySNOJOMZIVYZFPA-UHFFFAOYSA-N
XLogP5.96
TPSA179.23 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500954.13
LogP ≤ 55.96
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]-N-[3-[4-(10,15,20-tripyridin-4-yl-21,22,23,24-tetrahydroporphyrin-5-yl)phenoxy]propyl]acetamide?
The IUPAC name of 2-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]-N-[3-[4-(10,15,20-tripyridin-4-yl-21,22,23,24-tetrahydroporphyrin-5-yl)phenoxy]propyl]acetamide (CID 123737012) is 2-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]-N-[3-[4-(10,15,20-tripyridin-4-yl-21,22,23,24-tetrahydroporphyrin-5-yl)phenoxy]propyl]acetamide.
What is the SMILES notation for 2-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]-N-[3-[4-(10,15,20-tripyridin-4-yl-21,22,23,24-tetrahydroporphyrin-5-yl)phenoxy]propyl]acetamide?
The canonical SMILES for 2-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]-N-[3-[4-(10,15,20-tripyridin-4-yl-21,22,23,24-tetrahydroporphyrin-5-yl)phenoxy]propyl]acetamide is Cc1ccc(S(=O)(=O)n2ccc(CC(=O)NCCCOc3ccc(C4=c5ccc([nH]5)=C(c5ccncc5)c5ccc([nH]5)C(c5ccncc5)=c5ccc([nH]5)=C(c5ccncc5)c5ccc4[nH]5)cc3)c2)cc1.
What is the InChIKey of 2-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]-N-[3-[4-(10,15,20-tripyridin-4-yl-21,22,23,24-tetrahydroporphyrin-5-yl)phenoxy]propyl]acetamide?
The InChIKey is SNOJOMZIVYZFPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H47N9O4S/c1-37-3-9-44(10-4-37)71(68,69)66-33-25-38(36-66)35-53(67)61-26-2-34-70-43-7-5-39(6-8-43)54-45-11-13-47(62-45)55(40-19-27-58-28-20-40)49-15-17-51(64-49)57(42-23-31-60-32-24-42)52-18-16-50(65-52)56(41-21-29-59-30-22-41)48-14-12-46(54)63-48/h3-25,27-33,36,62-65H,2,26,34-35H2,1H3,(H,61,67).
What are the key properties of 2-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]-N-[3-[4-(10,15,20-tripyridin-4-yl-21,22,23,24-tetrahydroporphyrin-5-yl)phenoxy]propyl]acetamide?
2-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]-N-[3-[4-(10,15,20-tripyridin-4-yl-21,22,23,24-tetrahydroporphyrin-5-yl)phenoxy]propyl]acetamide has a molecular weight of 954.13 g/mol, XLogP of 5.96, 13 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]-N-[3-[4-(10,15,20-tripyridin-4-yl-21,22,23,24-tetrahydroporphyrin-5-yl)phenoxy]propyl]acetamide is sourced from PubChem (CID 123737012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).