4-[[[4-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]prop-1-ynyl]phenyl]sulfonylamino]methyl]-N-pyridin-3-ylbenzamide

C34H44N4O9S — CID 67641494

IUPAC4-[[[4-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]prop-1-ynyl]phenyl]sulfonylamino]methyl]-N-pyridin-3-ylbenzamide
SMILESNCCOCCOCCOCCOCCOCCOCC#Cc1ccc(S(=O)(=O)NCc2ccc(C(=O)Nc3cccnc3)cc2)cc1
InChIInChI=1S/C34H44N4O9S/c35-13-16-43-18-20-45-22-24-47-26-25-46-23-21-44-19-17-42-15-2-3-29-7-11-33(12-8-29)48(40,41)37-27-30-5-9-31(10-6-30)34(39)38-32-4-1-14-36-28-32/h1,4-12,14,28,37H,13,15-27,35H2,(H,38,39)
InChIKeyHWBODXDUVGMADS-UHFFFAOYSA-N
MW684.81 g/mol
LogP2.22
Rot. Bonds24

About 4-[[[4-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]prop-1-ynyl]phenyl]sulfonylamino]methyl]-N-pyridin-3-ylbenzamide

4-[[[4-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]prop-1-ynyl]phenyl]sulfonylamino]methyl]-N-pyridin-3-ylbenzamide (PubChem CID 67641494) has the molecular formula C34H44N4O9S and a molecular weight of 684.81 g/mol. Its IUPAC name is 4-[[[4-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]prop-1-ynyl]phenyl]sulfonylamino]methyl]-N-pyridin-3-ylbenzamide.

Molecular Properties

Compound Name4-[[[4-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]prop-1-ynyl]phenyl]sulfonylamino]methyl]-N-pyridin-3-ylbenzamide
PubChem CID67641494
Molecular FormulaC34H44N4O9S
Molecular Weight684.81 g/mol
Exact Mass684.28
IUPAC Name4-[[[4-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]prop-1-ynyl]phenyl]sulfonylamino]methyl]-N-pyridin-3-ylbenzamide
SMILESNCCOCCOCCOCCOCCOCCOCC#Cc1ccc(S(=O)(=O)NCc2ccc(C(=O)Nc3cccnc3)cc2)cc1
InChIInChI=1S/C34H44N4O9S/c35-13-16-43-18-20-45-22-24-47-26-25-46-23-21-44-19-17-42-15-2-3-29-7-11-33(12-8-29)48(40,41)37-27-30-5-9-31(10-6-30)34(39)38-32-4-1-14-36-28-32/h1,4-12,14,28,37H,13,15-27,35H2,(H,38,39)
InChIKeyHWBODXDUVGMADS-UHFFFAOYSA-N
XLogP2.22
TPSA169.56 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds24
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.81
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

4-[[[4-[3-(2-aminoethoxy)propyl]phenyl]sulfonylamino]methyl]-N-pyridin-3-ylbenzamide
CID 70659860
4-[[[4-(3-morpholin-4-ylprop-1-ynyl)phenyl]sulfonylamino]methyl]-N-pyridin-3-ylbenzamide
CID 70655448
4-[[[4-(4-hydroxyphenyl)phenyl]sulfonylamino]methyl]-N-pyridin-3-ylbenzamide
CID 70661029
2-methyl-4-[[4-(pyridin-3-ylcarbamoyl)phenyl]methylsulfamoyl]benzoic acid
CID 118158424
N-(3-cyanophenyl)-4-(pyridin-3-ylmethylsulfamoyl)benzamide
CID 109060943
4-[[(2-fluorophenyl)sulfonylamino]methyl]-N-pyridin-3-ylbenzamide
CID 50915038
4-(3-aminoprop-1-ynyl)-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 60846057
4-[[[3-(prop-2-enoylamino)phenyl]sulfonylamino]methyl]-N-pyridin-3-ylbenzamide
CID 50912860
4-(aminomethyl)-N-pyridin-3-ylbenzamide
CID 16774572
N-(3-methoxyphenyl)-4-(pyridin-4-ylmethylsulfamoyl)benzamide
CID 109060995
1-N,4-N-bis[4-(benzylsulfamoyl)phenyl]benzene-1,4-dicarboxamide
CID 4929117
4-(benzylsulfamoyl)-N-(4-cyanophenyl)benzamide
CID 109060608

Frequently Asked Questions

What is the IUPAC name of 4-[[[4-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]prop-1-ynyl]phenyl]sulfonylamino]methyl]-N-pyridin-3-ylbenzamide?
The IUPAC name of 4-[[[4-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]prop-1-ynyl]phenyl]sulfonylamino]methyl]-N-pyridin-3-ylbenzamide (CID 67641494) is 4-[[[4-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]prop-1-ynyl]phenyl]sulfonylamino]methyl]-N-pyridin-3-ylbenzamide.
What is the SMILES notation for 4-[[[4-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]prop-1-ynyl]phenyl]sulfonylamino]methyl]-N-pyridin-3-ylbenzamide?
The canonical SMILES for 4-[[[4-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]prop-1-ynyl]phenyl]sulfonylamino]methyl]-N-pyridin-3-ylbenzamide is NCCOCCOCCOCCOCCOCCOCC#Cc1ccc(S(=O)(=O)NCc2ccc(C(=O)Nc3cccnc3)cc2)cc1.
What is the InChIKey of 4-[[[4-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]prop-1-ynyl]phenyl]sulfonylamino]methyl]-N-pyridin-3-ylbenzamide?
The InChIKey is HWBODXDUVGMADS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44N4O9S/c35-13-16-43-18-20-45-22-24-47-26-25-46-23-21-44-19-17-42-15-2-3-29-7-11-33(12-8-29)48(40,41)37-27-30-5-9-31(10-6-30)34(39)38-32-4-1-14-36-28-32/h1,4-12,14,28,37H,13,15-27,35H2,(H,38,39).
What are the key properties of 4-[[[4-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]prop-1-ynyl]phenyl]sulfonylamino]methyl]-N-pyridin-3-ylbenzamide?
4-[[[4-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]prop-1-ynyl]phenyl]sulfonylamino]methyl]-N-pyridin-3-ylbenzamide has a molecular weight of 684.81 g/mol, XLogP of 2.22, 24 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[4-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]prop-1-ynyl]phenyl]sulfonylamino]methyl]-N-pyridin-3-ylbenzamide is sourced from PubChem (CID 67641494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).