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

C22H22ClN3O3S2 — CID 2240335

IUPAC4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-(2-pyridin-2-ylsulfanylethyl)benzamide
SMILESCS(=O)(=O)N(Cc1ccc(Cl)cc1)c1ccc(C(=O)NCCSc2ccccn2)cc1
InChIInChI=1S/C22H22ClN3O3S2/c1-31(28,29)26(16-17-5-9-19(23)10-6-17)20-11-7-18(8-12-20)22(27)25-14-15-30-21-4-2-3-13-24-21/h2-13H,14-16H2,1H3,(H,25,27)
InChIKeyHIXJPHCOJQYIJZ-UHFFFAOYSA-N
MW476.02 g/mol
LogP4.22
Rot. Bonds9

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

4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-(2-pyridin-2-ylsulfanylethyl)benzamide (PubChem CID 2240335) has the molecular formula C22H22ClN3O3S2 and a molecular weight of 476.02 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-(2-pyridin-2-ylsulfanylethyl)benzamide.

Molecular Properties

Compound Name4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-(2-pyridin-2-ylsulfanylethyl)benzamide
PubChem CID2240335
Molecular FormulaC22H22ClN3O3S2
Molecular Weight476.02 g/mol
Exact Mass475.08
IUPAC Name4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-(2-pyridin-2-ylsulfanylethyl)benzamide
SMILESCS(=O)(=O)N(Cc1ccc(Cl)cc1)c1ccc(C(=O)NCCSc2ccccn2)cc1
InChIInChI=1S/C22H22ClN3O3S2/c1-31(28,29)26(16-17-5-9-19(23)10-6-17)20-11-7-18(8-12-20)22(27)25-14-15-30-21-4-2-3-13-24-21/h2-13H,14-16H2,1H3,(H,25,27)
InChIKeyHIXJPHCOJQYIJZ-UHFFFAOYSA-N
XLogP4.22
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.02
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-(2-pyridin-2-ylsulfanylethyl)benzamide?
The IUPAC name of 4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-(2-pyridin-2-ylsulfanylethyl)benzamide (CID 2240335) is 4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-(2-pyridin-2-ylsulfanylethyl)benzamide.
What is the SMILES notation for 4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-(2-pyridin-2-ylsulfanylethyl)benzamide?
The canonical SMILES for 4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-(2-pyridin-2-ylsulfanylethyl)benzamide is CS(=O)(=O)N(Cc1ccc(Cl)cc1)c1ccc(C(=O)NCCSc2ccccn2)cc1.
What is the InChIKey of 4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-(2-pyridin-2-ylsulfanylethyl)benzamide?
The InChIKey is HIXJPHCOJQYIJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O3S2/c1-31(28,29)26(16-17-5-9-19(23)10-6-17)20-11-7-18(8-12-20)22(27)25-14-15-30-21-4-2-3-13-24-21/h2-13H,14-16H2,1H3,(H,25,27).
What are the key properties of 4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-(2-pyridin-2-ylsulfanylethyl)benzamide?
4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-(2-pyridin-2-ylsulfanylethyl)benzamide has a molecular weight of 476.02 g/mol, XLogP of 4.22, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-(2-pyridin-2-ylsulfanylethyl)benzamide is sourced from PubChem (CID 2240335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).