N-[3-(diethylamino)propyl]-4-[4-[4-[4-[4-[3-(diethylamino)propylsulfamoyl]phenyl]phenyl]-3-hydroxy-6-oxo-2H-pyrrolo[3,4-c]pyrrol-1-yl]phenyl]benzenesulfonamide

C44H52N6O6S2 — CID 145370090

IUPACN-[3-(diethylamino)propyl]-4-[4-[4-[4-[4-[3-(diethylamino)propylsulfamoyl]phenyl]phenyl]-3-hydroxy-6-oxo-2H-pyrrolo[3,4-c]pyrrol-1-yl]phenyl]benzenesulfonamide
SMILESCCN(CC)CCCNS(=O)(=O)c1ccc(-c2ccc(C3=NC(=O)c4c(-c5ccc(-c6ccc(S(=O)(=O)NCCCN(CC)CC)cc6)cc5)[nH]c(O)c43)cc2)cc1
InChIInChI=1S/C44H52N6O6S2/c1-5-49(6-2)29-9-27-45-57(53,54)37-23-19-33(20-24-37)31-11-15-35(16-12-31)41-39-40(44(52)47-41)42(48-43(39)51)36-17-13-32(14-18-36)34-21-25-38(26-22-34)58(55,56)46-28-10-30-50(7-3)8-4/h11-26,45-47,52H,5-10,27-30H2,1-4H3
InChIKeyPCSVSPRHUBEYCB-UHFFFAOYSA-N
MW825.07 g/mol
LogP6.73
Rot. Bonds20

About N-[3-(diethylamino)propyl]-4-[4-[4-[4-[4-[3-(diethylamino)propylsulfamoyl]phenyl]phenyl]-3-hydroxy-6-oxo-2H-pyrrolo[3,4-c]pyrrol-1-yl]phenyl]benzenesulfonamide

N-[3-(diethylamino)propyl]-4-[4-[4-[4-[4-[3-(diethylamino)propylsulfamoyl]phenyl]phenyl]-3-hydroxy-6-oxo-2H-pyrrolo[3,4-c]pyrrol-1-yl]phenyl]benzenesulfonamide (PubChem CID 145370090) has the molecular formula C44H52N6O6S2 and a molecular weight of 825.07 g/mol. Its IUPAC name is N-[3-(diethylamino)propyl]-4-[4-[4-[4-[4-[3-(diethylamino)propylsulfamoyl]phenyl]phenyl]-3-hydroxy-6-oxo-2H-pyrrolo[3,4-c]pyrrol-1-yl]phenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[3-(diethylamino)propyl]-4-[4-[4-[4-[4-[3-(diethylamino)propylsulfamoyl]phenyl]phenyl]-3-hydroxy-6-oxo-2H-pyrrolo[3,4-c]pyrrol-1-yl]phenyl]benzenesulfonamide
PubChem CID145370090
Molecular FormulaC44H52N6O6S2
Molecular Weight825.07 g/mol
Exact Mass824.34
IUPAC NameN-[3-(diethylamino)propyl]-4-[4-[4-[4-[4-[3-(diethylamino)propylsulfamoyl]phenyl]phenyl]-3-hydroxy-6-oxo-2H-pyrrolo[3,4-c]pyrrol-1-yl]phenyl]benzenesulfonamide
SMILESCCN(CC)CCCNS(=O)(=O)c1ccc(-c2ccc(C3=NC(=O)c4c(-c5ccc(-c6ccc(S(=O)(=O)NCCCN(CC)CC)cc6)cc5)[nH]c(O)c43)cc2)cc1
InChIInChI=1S/C44H52N6O6S2/c1-5-49(6-2)29-9-27-45-57(53,54)37-23-19-33(20-24-37)31-11-15-35(16-12-31)41-39-40(44(52)47-41)42(48-43(39)51)36-17-13-32(14-18-36)34-21-25-38(26-22-34)58(55,56)46-28-10-30-50(7-3)8-4/h11-26,45-47,52H,5-10,27-30H2,1-4H3
InChIKeyPCSVSPRHUBEYCB-UHFFFAOYSA-N
XLogP6.73
TPSA164.27 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500825.07
LogP ≤ 56.73
H-Bond Donors ≤ 54
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 N-[3-(diethylamino)propyl]-4-[4-[4-[4-[4-[3-(diethylamino)propylsulfamoyl]phenyl]phenyl]-3-hydroxy-6-oxo-2H-pyrrolo[3,4-c]pyrrol-1-yl]phenyl]benzenesulfonamide?
The IUPAC name of N-[3-(diethylamino)propyl]-4-[4-[4-[4-[4-[3-(diethylamino)propylsulfamoyl]phenyl]phenyl]-3-hydroxy-6-oxo-2H-pyrrolo[3,4-c]pyrrol-1-yl]phenyl]benzenesulfonamide (CID 145370090) is N-[3-(diethylamino)propyl]-4-[4-[4-[4-[4-[3-(diethylamino)propylsulfamoyl]phenyl]phenyl]-3-hydroxy-6-oxo-2H-pyrrolo[3,4-c]pyrrol-1-yl]phenyl]benzenesulfonamide.
What is the SMILES notation for N-[3-(diethylamino)propyl]-4-[4-[4-[4-[4-[3-(diethylamino)propylsulfamoyl]phenyl]phenyl]-3-hydroxy-6-oxo-2H-pyrrolo[3,4-c]pyrrol-1-yl]phenyl]benzenesulfonamide?
The canonical SMILES for N-[3-(diethylamino)propyl]-4-[4-[4-[4-[4-[3-(diethylamino)propylsulfamoyl]phenyl]phenyl]-3-hydroxy-6-oxo-2H-pyrrolo[3,4-c]pyrrol-1-yl]phenyl]benzenesulfonamide is CCN(CC)CCCNS(=O)(=O)c1ccc(-c2ccc(C3=NC(=O)c4c(-c5ccc(-c6ccc(S(=O)(=O)NCCCN(CC)CC)cc6)cc5)[nH]c(O)c43)cc2)cc1.
What is the InChIKey of N-[3-(diethylamino)propyl]-4-[4-[4-[4-[4-[3-(diethylamino)propylsulfamoyl]phenyl]phenyl]-3-hydroxy-6-oxo-2H-pyrrolo[3,4-c]pyrrol-1-yl]phenyl]benzenesulfonamide?
The InChIKey is PCSVSPRHUBEYCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H52N6O6S2/c1-5-49(6-2)29-9-27-45-57(53,54)37-23-19-33(20-24-37)31-11-15-35(16-12-31)41-39-40(44(52)47-41)42(48-43(39)51)36-17-13-32(14-18-36)34-21-25-38(26-22-34)58(55,56)46-28-10-30-50(7-3)8-4/h11-26,45-47,52H,5-10,27-30H2,1-4H3.
What are the key properties of N-[3-(diethylamino)propyl]-4-[4-[4-[4-[4-[3-(diethylamino)propylsulfamoyl]phenyl]phenyl]-3-hydroxy-6-oxo-2H-pyrrolo[3,4-c]pyrrol-1-yl]phenyl]benzenesulfonamide?
N-[3-(diethylamino)propyl]-4-[4-[4-[4-[4-[3-(diethylamino)propylsulfamoyl]phenyl]phenyl]-3-hydroxy-6-oxo-2H-pyrrolo[3,4-c]pyrrol-1-yl]phenyl]benzenesulfonamide has a molecular weight of 825.07 g/mol, XLogP of 6.73, 20 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(diethylamino)propyl]-4-[4-[4-[4-[4-[3-(diethylamino)propylsulfamoyl]phenyl]phenyl]-3-hydroxy-6-oxo-2H-pyrrolo[3,4-c]pyrrol-1-yl]phenyl]benzenesulfonamide is sourced from PubChem (CID 145370090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).