2-phenyl-5-[4-[2-[7-(4-pyridin-3-yltriazol-1-yl)heptylsulfamoyl]phenyl]phenyl]-N-[6-(4-pyridin-3-yltriazol-1-yl)hexyl]benzenesulfonamide

C51H54N10O4S2 — CID 123709772

IUPAC2-phenyl-5-[4-[2-[7-(4-pyridin-3-yltriazol-1-yl)heptylsulfamoyl]phenyl]phenyl]-N-[6-(4-pyridin-3-yltriazol-1-yl)hexyl]benzenesulfonamide
SMILESO=S(=O)(NCCCCCCCn1cc(-c2cccnc2)nn1)c1ccccc1-c1ccc(-c2ccc(-c3ccccc3)c(S(=O)(=O)NCCCCCCn3cc(-c4cccnc4)nn3)c2)cc1
InChIInChI=1S/C51H54N10O4S2/c62-66(63,54-31-11-2-1-4-13-33-60-38-48(56-58-60)44-19-15-29-52-36-44)50-22-10-9-21-46(50)42-25-23-40(24-26-42)43-27-28-47(41-17-7-6-8-18-41)51(35-43)67(64,65)55-32-12-3-5-14-34-61-39-49(57-59-61)45-20-16-30-53-37-45/h6-10,15-30,35-39,54-55H,1-5,11-14,31-34H2
InChIKeyBXNREVZOWOOIJS-UHFFFAOYSA-N
MW935.19 g/mol
LogP9.46
Rot. Bonds24

About 2-phenyl-5-[4-[2-[7-(4-pyridin-3-yltriazol-1-yl)heptylsulfamoyl]phenyl]phenyl]-N-[6-(4-pyridin-3-yltriazol-1-yl)hexyl]benzenesulfonamide

2-phenyl-5-[4-[2-[7-(4-pyridin-3-yltriazol-1-yl)heptylsulfamoyl]phenyl]phenyl]-N-[6-(4-pyridin-3-yltriazol-1-yl)hexyl]benzenesulfonamide (PubChem CID 123709772) has the molecular formula C51H54N10O4S2 and a molecular weight of 935.19 g/mol. Its IUPAC name is 2-phenyl-5-[4-[2-[7-(4-pyridin-3-yltriazol-1-yl)heptylsulfamoyl]phenyl]phenyl]-N-[6-(4-pyridin-3-yltriazol-1-yl)hexyl]benzenesulfonamide.

Molecular Properties

Compound Name2-phenyl-5-[4-[2-[7-(4-pyridin-3-yltriazol-1-yl)heptylsulfamoyl]phenyl]phenyl]-N-[6-(4-pyridin-3-yltriazol-1-yl)hexyl]benzenesulfonamide
PubChem CID123709772
Molecular FormulaC51H54N10O4S2
Molecular Weight935.19 g/mol
Exact Mass934.38
IUPAC Name2-phenyl-5-[4-[2-[7-(4-pyridin-3-yltriazol-1-yl)heptylsulfamoyl]phenyl]phenyl]-N-[6-(4-pyridin-3-yltriazol-1-yl)hexyl]benzenesulfonamide
SMILESO=S(=O)(NCCCCCCCn1cc(-c2cccnc2)nn1)c1ccccc1-c1ccc(-c2ccc(-c3ccccc3)c(S(=O)(=O)NCCCCCCn3cc(-c4cccnc4)nn3)c2)cc1
InChIInChI=1S/C51H54N10O4S2/c62-66(63,54-31-11-2-1-4-13-33-60-38-48(56-58-60)44-19-15-29-52-36-44)50-22-10-9-21-46(50)42-25-23-40(24-26-42)43-27-28-47(41-17-7-6-8-18-41)51(35-43)67(64,65)55-32-12-3-5-14-34-61-39-49(57-59-61)45-20-16-30-53-37-45/h6-10,15-30,35-39,54-55H,1-5,11-14,31-34H2
InChIKeyBXNREVZOWOOIJS-UHFFFAOYSA-N
XLogP9.46
TPSA179.54 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds24
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500935.19
LogP ≤ 59.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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-phenyl-5-[4-[2-[7-(4-pyridin-3-yltriazol-1-yl)heptylsulfamoyl]phenyl]phenyl]-N-[6-(4-pyridin-3-yltriazol-1-yl)hexyl]benzenesulfonamide?
The IUPAC name of 2-phenyl-5-[4-[2-[7-(4-pyridin-3-yltriazol-1-yl)heptylsulfamoyl]phenyl]phenyl]-N-[6-(4-pyridin-3-yltriazol-1-yl)hexyl]benzenesulfonamide (CID 123709772) is 2-phenyl-5-[4-[2-[7-(4-pyridin-3-yltriazol-1-yl)heptylsulfamoyl]phenyl]phenyl]-N-[6-(4-pyridin-3-yltriazol-1-yl)hexyl]benzenesulfonamide.
What is the SMILES notation for 2-phenyl-5-[4-[2-[7-(4-pyridin-3-yltriazol-1-yl)heptylsulfamoyl]phenyl]phenyl]-N-[6-(4-pyridin-3-yltriazol-1-yl)hexyl]benzenesulfonamide?
The canonical SMILES for 2-phenyl-5-[4-[2-[7-(4-pyridin-3-yltriazol-1-yl)heptylsulfamoyl]phenyl]phenyl]-N-[6-(4-pyridin-3-yltriazol-1-yl)hexyl]benzenesulfonamide is O=S(=O)(NCCCCCCCn1cc(-c2cccnc2)nn1)c1ccccc1-c1ccc(-c2ccc(-c3ccccc3)c(S(=O)(=O)NCCCCCCn3cc(-c4cccnc4)nn3)c2)cc1.
What is the InChIKey of 2-phenyl-5-[4-[2-[7-(4-pyridin-3-yltriazol-1-yl)heptylsulfamoyl]phenyl]phenyl]-N-[6-(4-pyridin-3-yltriazol-1-yl)hexyl]benzenesulfonamide?
The InChIKey is BXNREVZOWOOIJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H54N10O4S2/c62-66(63,54-31-11-2-1-4-13-33-60-38-48(56-58-60)44-19-15-29-52-36-44)50-22-10-9-21-46(50)42-25-23-40(24-26-42)43-27-28-47(41-17-7-6-8-18-41)51(35-43)67(64,65)55-32-12-3-5-14-34-61-39-49(57-59-61)45-20-16-30-53-37-45/h6-10,15-30,35-39,54-55H,1-5,11-14,31-34H2.
What are the key properties of 2-phenyl-5-[4-[2-[7-(4-pyridin-3-yltriazol-1-yl)heptylsulfamoyl]phenyl]phenyl]-N-[6-(4-pyridin-3-yltriazol-1-yl)hexyl]benzenesulfonamide?
2-phenyl-5-[4-[2-[7-(4-pyridin-3-yltriazol-1-yl)heptylsulfamoyl]phenyl]phenyl]-N-[6-(4-pyridin-3-yltriazol-1-yl)hexyl]benzenesulfonamide has a molecular weight of 935.19 g/mol, XLogP of 9.46, 24 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-5-[4-[2-[7-(4-pyridin-3-yltriazol-1-yl)heptylsulfamoyl]phenyl]phenyl]-N-[6-(4-pyridin-3-yltriazol-1-yl)hexyl]benzenesulfonamide is sourced from PubChem (CID 123709772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).