N-[2-[5-[[5-[3-(benzenesulfonamido)-4-(methylaminomethyl)phenyl]furan-3-yl]methyl]furan-2-yl]-5-(methylaminomethyl)phenyl]benzenesulfonamide

C37H36N4O6S2 — CID 167244960

IUPACN-[2-[5-[[5-[3-(benzenesulfonamido)-4-(methylaminomethyl)phenyl]furan-3-yl]methyl]furan-2-yl]-5-(methylaminomethyl)phenyl]benzenesulfonamide
SMILESCNCc1ccc(-c2ccc(Cc3coc(-c4ccc(CNC)c(NS(=O)(=O)c5ccccc5)c4)c3)o2)c(NS(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C37H36N4O6S2/c1-38-23-26-13-17-33(35(20-26)41-49(44,45)32-11-7-4-8-12-32)36-18-16-30(47-36)19-27-21-37(46-25-27)28-14-15-29(24-39-2)34(22-28)40-48(42,43)31-9-5-3-6-10-31/h3-18,20-22,25,38-41H,19,23-24H2,1-2H3
InChIKeyYDDMIUXGABZWMO-UHFFFAOYSA-N
MW696.85 g/mol
LogP6.84
Rot. Bonds14

About N-[2-[5-[[5-[3-(benzenesulfonamido)-4-(methylaminomethyl)phenyl]furan-3-yl]methyl]furan-2-yl]-5-(methylaminomethyl)phenyl]benzenesulfonamide

N-[2-[5-[[5-[3-(benzenesulfonamido)-4-(methylaminomethyl)phenyl]furan-3-yl]methyl]furan-2-yl]-5-(methylaminomethyl)phenyl]benzenesulfonamide (PubChem CID 167244960) has the molecular formula C37H36N4O6S2 and a molecular weight of 696.85 g/mol. Its IUPAC name is N-[2-[5-[[5-[3-(benzenesulfonamido)-4-(methylaminomethyl)phenyl]furan-3-yl]methyl]furan-2-yl]-5-(methylaminomethyl)phenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[2-[5-[[5-[3-(benzenesulfonamido)-4-(methylaminomethyl)phenyl]furan-3-yl]methyl]furan-2-yl]-5-(methylaminomethyl)phenyl]benzenesulfonamide
PubChem CID167244960
Molecular FormulaC37H36N4O6S2
Molecular Weight696.85 g/mol
Exact Mass696.21
IUPAC NameN-[2-[5-[[5-[3-(benzenesulfonamido)-4-(methylaminomethyl)phenyl]furan-3-yl]methyl]furan-2-yl]-5-(methylaminomethyl)phenyl]benzenesulfonamide
SMILESCNCc1ccc(-c2ccc(Cc3coc(-c4ccc(CNC)c(NS(=O)(=O)c5ccccc5)c4)c3)o2)c(NS(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C37H36N4O6S2/c1-38-23-26-13-17-33(35(20-26)41-49(44,45)32-11-7-4-8-12-32)36-18-16-30(47-36)19-27-21-37(46-25-27)28-14-15-29(24-39-2)34(22-28)40-48(42,43)31-9-5-3-6-10-31/h3-18,20-22,25,38-41H,19,23-24H2,1-2H3
InChIKeyYDDMIUXGABZWMO-UHFFFAOYSA-N
XLogP6.84
TPSA142.68 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.85
LogP ≤ 56.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-[5-[[5-[3-(benzenesulfonamido)-4-(methylaminomethyl)phenyl]furan-3-yl]methyl]furan-2-yl]-5-(methylaminomethyl)phenyl]benzenesulfonamide?
The IUPAC name of N-[2-[5-[[5-[3-(benzenesulfonamido)-4-(methylaminomethyl)phenyl]furan-3-yl]methyl]furan-2-yl]-5-(methylaminomethyl)phenyl]benzenesulfonamide (CID 167244960) is N-[2-[5-[[5-[3-(benzenesulfonamido)-4-(methylaminomethyl)phenyl]furan-3-yl]methyl]furan-2-yl]-5-(methylaminomethyl)phenyl]benzenesulfonamide.
What is the SMILES notation for N-[2-[5-[[5-[3-(benzenesulfonamido)-4-(methylaminomethyl)phenyl]furan-3-yl]methyl]furan-2-yl]-5-(methylaminomethyl)phenyl]benzenesulfonamide?
The canonical SMILES for N-[2-[5-[[5-[3-(benzenesulfonamido)-4-(methylaminomethyl)phenyl]furan-3-yl]methyl]furan-2-yl]-5-(methylaminomethyl)phenyl]benzenesulfonamide is CNCc1ccc(-c2ccc(Cc3coc(-c4ccc(CNC)c(NS(=O)(=O)c5ccccc5)c4)c3)o2)c(NS(=O)(=O)c2ccccc2)c1.
What is the InChIKey of N-[2-[5-[[5-[3-(benzenesulfonamido)-4-(methylaminomethyl)phenyl]furan-3-yl]methyl]furan-2-yl]-5-(methylaminomethyl)phenyl]benzenesulfonamide?
The InChIKey is YDDMIUXGABZWMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36N4O6S2/c1-38-23-26-13-17-33(35(20-26)41-49(44,45)32-11-7-4-8-12-32)36-18-16-30(47-36)19-27-21-37(46-25-27)28-14-15-29(24-39-2)34(22-28)40-48(42,43)31-9-5-3-6-10-31/h3-18,20-22,25,38-41H,19,23-24H2,1-2H3.
What are the key properties of N-[2-[5-[[5-[3-(benzenesulfonamido)-4-(methylaminomethyl)phenyl]furan-3-yl]methyl]furan-2-yl]-5-(methylaminomethyl)phenyl]benzenesulfonamide?
N-[2-[5-[[5-[3-(benzenesulfonamido)-4-(methylaminomethyl)phenyl]furan-3-yl]methyl]furan-2-yl]-5-(methylaminomethyl)phenyl]benzenesulfonamide has a molecular weight of 696.85 g/mol, XLogP of 6.84, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-[[5-[3-(benzenesulfonamido)-4-(methylaminomethyl)phenyl]furan-3-yl]methyl]furan-2-yl]-5-(methylaminomethyl)phenyl]benzenesulfonamide is sourced from PubChem (CID 167244960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).