N-[(3-chlorophenyl)methyl]-4-[[(4-chlorophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]methyl]benzamide

C27H23Cl2N3O3S — CID 46891183

IUPACN-[(3-chlorophenyl)methyl]-4-[[(4-chlorophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]methyl]benzamide
SMILESO=C(NCc1cccc(Cl)c1)c1ccc(CN(Cc2ccccn2)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C27H23Cl2N3O3S/c28-23-11-13-26(14-12-23)36(34,35)32(19-25-6-1-2-15-30-25)18-20-7-9-22(10-8-20)27(33)31-17-21-4-3-5-24(29)16-21/h1-16H,17-19H2,(H,31,33)
InChIKeyGPXWOFYMAKZCCG-UHFFFAOYSA-N
MW540.47 g/mol
LogP5.71
Rot. Bonds9

About N-[(3-chlorophenyl)methyl]-4-[[(4-chlorophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]methyl]benzamide

N-[(3-chlorophenyl)methyl]-4-[[(4-chlorophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]methyl]benzamide (PubChem CID 46891183) has the molecular formula C27H23Cl2N3O3S and a molecular weight of 540.47 g/mol. Its IUPAC name is N-[(3-chlorophenyl)methyl]-4-[[(4-chlorophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]methyl]benzamide.

Molecular Properties

Compound NameN-[(3-chlorophenyl)methyl]-4-[[(4-chlorophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]methyl]benzamide
PubChem CID46891183
Molecular FormulaC27H23Cl2N3O3S
Molecular Weight540.47 g/mol
Exact Mass539.08
IUPAC NameN-[(3-chlorophenyl)methyl]-4-[[(4-chlorophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]methyl]benzamide
SMILESO=C(NCc1cccc(Cl)c1)c1ccc(CN(Cc2ccccn2)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C27H23Cl2N3O3S/c28-23-11-13-26(14-12-23)36(34,35)32(19-25-6-1-2-15-30-25)18-20-7-9-22(10-8-20)27(33)31-17-21-4-3-5-24(29)16-21/h1-16H,17-19H2,(H,31,33)
InChIKeyGPXWOFYMAKZCCG-UHFFFAOYSA-N
XLogP5.71
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.47
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorophenyl)methyl]-4-[[(4-chlorophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]methyl]benzamide?
The IUPAC name of N-[(3-chlorophenyl)methyl]-4-[[(4-chlorophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]methyl]benzamide (CID 46891183) is N-[(3-chlorophenyl)methyl]-4-[[(4-chlorophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]methyl]benzamide.
What is the SMILES notation for N-[(3-chlorophenyl)methyl]-4-[[(4-chlorophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]methyl]benzamide?
The canonical SMILES for N-[(3-chlorophenyl)methyl]-4-[[(4-chlorophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]methyl]benzamide is O=C(NCc1cccc(Cl)c1)c1ccc(CN(Cc2ccccn2)S(=O)(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of N-[(3-chlorophenyl)methyl]-4-[[(4-chlorophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]methyl]benzamide?
The InChIKey is GPXWOFYMAKZCCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23Cl2N3O3S/c28-23-11-13-26(14-12-23)36(34,35)32(19-25-6-1-2-15-30-25)18-20-7-9-22(10-8-20)27(33)31-17-21-4-3-5-24(29)16-21/h1-16H,17-19H2,(H,31,33).
What are the key properties of N-[(3-chlorophenyl)methyl]-4-[[(4-chlorophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]methyl]benzamide?
N-[(3-chlorophenyl)methyl]-4-[[(4-chlorophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]methyl]benzamide has a molecular weight of 540.47 g/mol, XLogP of 5.71, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorophenyl)methyl]-4-[[(4-chlorophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]methyl]benzamide is sourced from PubChem (CID 46891183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).