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

C21H20ClN3O3S — CID 1316483

IUPAC4-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-(pyridin-3-ylmethyl)benzamide
SMILESCS(=O)(=O)N(Cc1ccccc1Cl)c1ccc(C(=O)NCc2cccnc2)cc1
InChIInChI=1S/C21H20ClN3O3S/c1-29(27,28)25(15-18-6-2-3-7-20(18)22)19-10-8-17(9-11-19)21(26)24-14-16-5-4-12-23-13-16/h2-13H,14-15H2,1H3,(H,24,26)
InChIKeySHTIGVMYCRYMIR-UHFFFAOYSA-N
MW429.93 g/mol
LogP3.63
Rot. Bonds7

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

4-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-(pyridin-3-ylmethyl)benzamide (PubChem CID 1316483) has the molecular formula C21H20ClN3O3S and a molecular weight of 429.93 g/mol. Its IUPAC name is 4-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-(pyridin-3-ylmethyl)benzamide.

Molecular Properties

Compound Name4-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-(pyridin-3-ylmethyl)benzamide
PubChem CID1316483
Molecular FormulaC21H20ClN3O3S
Molecular Weight429.93 g/mol
Exact Mass429.09
IUPAC Name4-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-(pyridin-3-ylmethyl)benzamide
SMILESCS(=O)(=O)N(Cc1ccccc1Cl)c1ccc(C(=O)NCc2cccnc2)cc1
InChIInChI=1S/C21H20ClN3O3S/c1-29(27,28)25(15-18-6-2-3-7-20(18)22)19-10-8-17(9-11-19)21(26)24-14-16-5-4-12-23-13-16/h2-13H,14-15H2,1H3,(H,24,26)
InChIKeySHTIGVMYCRYMIR-UHFFFAOYSA-N
XLogP3.63
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.93
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-(pyridin-3-ylmethyl)benzamide?
The IUPAC name of 4-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-(pyridin-3-ylmethyl)benzamide (CID 1316483) is 4-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-(pyridin-3-ylmethyl)benzamide.
What is the SMILES notation for 4-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-(pyridin-3-ylmethyl)benzamide?
The canonical SMILES for 4-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-(pyridin-3-ylmethyl)benzamide is CS(=O)(=O)N(Cc1ccccc1Cl)c1ccc(C(=O)NCc2cccnc2)cc1.
What is the InChIKey of 4-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-(pyridin-3-ylmethyl)benzamide?
The InChIKey is SHTIGVMYCRYMIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O3S/c1-29(27,28)25(15-18-6-2-3-7-20(18)22)19-10-8-17(9-11-19)21(26)24-14-16-5-4-12-23-13-16/h2-13H,14-15H2,1H3,(H,24,26).
What are the key properties of 4-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-(pyridin-3-ylmethyl)benzamide?
4-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-(pyridin-3-ylmethyl)benzamide has a molecular weight of 429.93 g/mol, XLogP of 3.63, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-(pyridin-3-ylmethyl)benzamide is sourced from PubChem (CID 1316483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).