2-[bis(pyridin-2-ylmethyl)amino]-N-[2-(4-sulfamoylphenyl)ethyl]undecanamide

C31H43N5O3S — CID 67422256

IUPAC2-[bis(pyridin-2-ylmethyl)amino]-N-[2-(4-sulfamoylphenyl)ethyl]undecanamide
SMILESCCCCCCCCCC(C(=O)NCCc1ccc(S(N)(=O)=O)cc1)N(Cc1ccccn1)Cc1ccccn1
InChIInChI=1S/C31H43N5O3S/c1-2-3-4-5-6-7-8-15-30(31(37)35-23-20-26-16-18-29(19-17-26)40(32,38)39)36(24-27-13-9-11-21-33-27)25-28-14-10-12-22-34-28/h9-14,16-19,21-22,30H,2-8,15,20,23-25H2,1H3,(H,35,37)(H2,32,38,39)
InChIKeyYHWHSCAGWPGOFO-UHFFFAOYSA-N
MW565.78 g/mol
LogP4.99
Rot. Bonds18

About 2-[bis(pyridin-2-ylmethyl)amino]-N-[2-(4-sulfamoylphenyl)ethyl]undecanamide

2-[bis(pyridin-2-ylmethyl)amino]-N-[2-(4-sulfamoylphenyl)ethyl]undecanamide (PubChem CID 67422256) has the molecular formula C31H43N5O3S and a molecular weight of 565.78 g/mol. Its IUPAC name is 2-[bis(pyridin-2-ylmethyl)amino]-N-[2-(4-sulfamoylphenyl)ethyl]undecanamide.

Molecular Properties

Compound Name2-[bis(pyridin-2-ylmethyl)amino]-N-[2-(4-sulfamoylphenyl)ethyl]undecanamide
PubChem CID67422256
Molecular FormulaC31H43N5O3S
Molecular Weight565.78 g/mol
Exact Mass565.31
IUPAC Name2-[bis(pyridin-2-ylmethyl)amino]-N-[2-(4-sulfamoylphenyl)ethyl]undecanamide
SMILESCCCCCCCCCC(C(=O)NCCc1ccc(S(N)(=O)=O)cc1)N(Cc1ccccn1)Cc1ccccn1
InChIInChI=1S/C31H43N5O3S/c1-2-3-4-5-6-7-8-15-30(31(37)35-23-20-26-16-18-29(19-17-26)40(32,38)39)36(24-27-13-9-11-21-33-27)25-28-14-10-12-22-34-28/h9-14,16-19,21-22,30H,2-8,15,20,23-25H2,1H3,(H,35,37)(H2,32,38,39)
InChIKeyYHWHSCAGWPGOFO-UHFFFAOYSA-N
XLogP4.99
TPSA118.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.78
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-3-(2-pyridin-2-ylethyl)-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111191243
2-methyl-1-nonyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide
CID 111385944
2-octyl-1-[2-(4-sulfamoylphenyl)ethyl]guanidine
CID 111024273
4-nonylbenzenesulfonamide
CID 19845394
5-amino-2-methyl-N-[2-(4-sulfamoylphenyl)ethyl]pentanamide
CID 104684895
2-methyl-N-[3-(4-sulfamoylphenyl)propyl]propanamide
CID 60905744
2-octyl-1-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide
CID 111024272
4-pentoxy-N-[2-(4-sulfamoylphenyl)ethyl]benzamide
CID 17371674
2-[ethyl(pyridin-2-ylmethyl)amino]pentanoic acid
CID 83049481
N-pentyl-2-[2-(4-sulfamoylphenyl)ethylamino]acetamide
CID 109002541
1-N,2-N,2-N-tris(pyridin-2-ylmethyl)decane-1,2-diamine
CID 91282889
(2S)-2-amino-3-methyl-N-[2-(4-sulfamoylphenyl)ethyl]butanamide
CID 22690659

Frequently Asked Questions

What is the IUPAC name of 2-[bis(pyridin-2-ylmethyl)amino]-N-[2-(4-sulfamoylphenyl)ethyl]undecanamide?
The IUPAC name of 2-[bis(pyridin-2-ylmethyl)amino]-N-[2-(4-sulfamoylphenyl)ethyl]undecanamide (CID 67422256) is 2-[bis(pyridin-2-ylmethyl)amino]-N-[2-(4-sulfamoylphenyl)ethyl]undecanamide.
What is the SMILES notation for 2-[bis(pyridin-2-ylmethyl)amino]-N-[2-(4-sulfamoylphenyl)ethyl]undecanamide?
The canonical SMILES for 2-[bis(pyridin-2-ylmethyl)amino]-N-[2-(4-sulfamoylphenyl)ethyl]undecanamide is CCCCCCCCCC(C(=O)NCCc1ccc(S(N)(=O)=O)cc1)N(Cc1ccccn1)Cc1ccccn1.
What is the InChIKey of 2-[bis(pyridin-2-ylmethyl)amino]-N-[2-(4-sulfamoylphenyl)ethyl]undecanamide?
The InChIKey is YHWHSCAGWPGOFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43N5O3S/c1-2-3-4-5-6-7-8-15-30(31(37)35-23-20-26-16-18-29(19-17-26)40(32,38)39)36(24-27-13-9-11-21-33-27)25-28-14-10-12-22-34-28/h9-14,16-19,21-22,30H,2-8,15,20,23-25H2,1H3,(H,35,37)(H2,32,38,39).
What are the key properties of 2-[bis(pyridin-2-ylmethyl)amino]-N-[2-(4-sulfamoylphenyl)ethyl]undecanamide?
2-[bis(pyridin-2-ylmethyl)amino]-N-[2-(4-sulfamoylphenyl)ethyl]undecanamide has a molecular weight of 565.78 g/mol, XLogP of 4.99, 18 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(pyridin-2-ylmethyl)amino]-N-[2-(4-sulfamoylphenyl)ethyl]undecanamide is sourced from PubChem (CID 67422256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).