4-[5-[3-[5-[4-(diethylsulfamoyl)phenyl]-1H-pyrrol-2-yl]phenyl]-1H-pyrrol-2-yl]-N,N-diethylbenzenesulfonamide

C34H38N4O4S2 — CID 118532827

IUPAC4-[5-[3-[5-[4-(diethylsulfamoyl)phenyl]-1H-pyrrol-2-yl]phenyl]-1H-pyrrol-2-yl]-N,N-diethylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(-c2ccc(-c3cccc(-c4ccc(-c5ccc(S(=O)(=O)N(CC)CC)cc5)[nH]4)c3)[nH]2)cc1
InChIInChI=1S/C34H38N4O4S2/c1-5-37(6-2)43(39,40)29-16-12-25(13-17-29)31-20-22-33(35-31)27-10-9-11-28(24-27)34-23-21-32(36-34)26-14-18-30(19-15-26)44(41,42)38(7-3)8-4/h9-24,35-36H,5-8H2,1-4H3
InChIKeyIARYVAOEHGEHBR-UHFFFAOYSA-N
MW630.84 g/mol
LogP7.07
Rot. Bonds12

About 4-[5-[3-[5-[4-(diethylsulfamoyl)phenyl]-1H-pyrrol-2-yl]phenyl]-1H-pyrrol-2-yl]-N,N-diethylbenzenesulfonamide

4-[5-[3-[5-[4-(diethylsulfamoyl)phenyl]-1H-pyrrol-2-yl]phenyl]-1H-pyrrol-2-yl]-N,N-diethylbenzenesulfonamide (PubChem CID 118532827) has the molecular formula C34H38N4O4S2 and a molecular weight of 630.84 g/mol. Its IUPAC name is 4-[5-[3-[5-[4-(diethylsulfamoyl)phenyl]-1H-pyrrol-2-yl]phenyl]-1H-pyrrol-2-yl]-N,N-diethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[5-[3-[5-[4-(diethylsulfamoyl)phenyl]-1H-pyrrol-2-yl]phenyl]-1H-pyrrol-2-yl]-N,N-diethylbenzenesulfonamide
PubChem CID118532827
Molecular FormulaC34H38N4O4S2
Molecular Weight630.84 g/mol
Exact Mass630.23
IUPAC Name4-[5-[3-[5-[4-(diethylsulfamoyl)phenyl]-1H-pyrrol-2-yl]phenyl]-1H-pyrrol-2-yl]-N,N-diethylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(-c2ccc(-c3cccc(-c4ccc(-c5ccc(S(=O)(=O)N(CC)CC)cc5)[nH]4)c3)[nH]2)cc1
InChIInChI=1S/C34H38N4O4S2/c1-5-37(6-2)43(39,40)29-16-12-25(13-17-29)31-20-22-33(35-31)27-10-9-11-28(24-27)34-23-21-32(36-34)26-14-18-30(19-15-26)44(41,42)38(7-3)8-4/h9-24,35-36H,5-8H2,1-4H3
InChIKeyIARYVAOEHGEHBR-UHFFFAOYSA-N
XLogP7.07
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.84
LogP ≤ 57.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[3-[5-[4-(diethylsulfamoyl)phenyl]-1H-pyrrol-2-yl]phenyl]-1H-pyrrol-2-yl]-N,N-diethylbenzenesulfonamide?
The IUPAC name of 4-[5-[3-[5-[4-(diethylsulfamoyl)phenyl]-1H-pyrrol-2-yl]phenyl]-1H-pyrrol-2-yl]-N,N-diethylbenzenesulfonamide (CID 118532827) is 4-[5-[3-[5-[4-(diethylsulfamoyl)phenyl]-1H-pyrrol-2-yl]phenyl]-1H-pyrrol-2-yl]-N,N-diethylbenzenesulfonamide.
What is the SMILES notation for 4-[5-[3-[5-[4-(diethylsulfamoyl)phenyl]-1H-pyrrol-2-yl]phenyl]-1H-pyrrol-2-yl]-N,N-diethylbenzenesulfonamide?
The canonical SMILES for 4-[5-[3-[5-[4-(diethylsulfamoyl)phenyl]-1H-pyrrol-2-yl]phenyl]-1H-pyrrol-2-yl]-N,N-diethylbenzenesulfonamide is CCN(CC)S(=O)(=O)c1ccc(-c2ccc(-c3cccc(-c4ccc(-c5ccc(S(=O)(=O)N(CC)CC)cc5)[nH]4)c3)[nH]2)cc1.
What is the InChIKey of 4-[5-[3-[5-[4-(diethylsulfamoyl)phenyl]-1H-pyrrol-2-yl]phenyl]-1H-pyrrol-2-yl]-N,N-diethylbenzenesulfonamide?
The InChIKey is IARYVAOEHGEHBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N4O4S2/c1-5-37(6-2)43(39,40)29-16-12-25(13-17-29)31-20-22-33(35-31)27-10-9-11-28(24-27)34-23-21-32(36-34)26-14-18-30(19-15-26)44(41,42)38(7-3)8-4/h9-24,35-36H,5-8H2,1-4H3.
What are the key properties of 4-[5-[3-[5-[4-(diethylsulfamoyl)phenyl]-1H-pyrrol-2-yl]phenyl]-1H-pyrrol-2-yl]-N,N-diethylbenzenesulfonamide?
4-[5-[3-[5-[4-(diethylsulfamoyl)phenyl]-1H-pyrrol-2-yl]phenyl]-1H-pyrrol-2-yl]-N,N-diethylbenzenesulfonamide has a molecular weight of 630.84 g/mol, XLogP of 7.07, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[3-[5-[4-(diethylsulfamoyl)phenyl]-1H-pyrrol-2-yl]phenyl]-1H-pyrrol-2-yl]-N,N-diethylbenzenesulfonamide is sourced from PubChem (CID 118532827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).