2-[[2-[(5-chloro-2-pyridinyl)sulfanyl]acetyl]amino]-N-[(4-methylphenyl)methyl]benzamide

C22H20ClN3O2S — CID 112815625

IUPAC2-[[2-[(5-chloro-2-pyridinyl)sulfanyl]acetyl]amino]-N-[(4-methylphenyl)methyl]benzamide
SMILESCc1ccc(CNC(=O)c2ccccc2NC(=O)CSc2ccc(Cl)cn2)cc1
InChIInChI=1S/C22H20ClN3O2S/c1-15-6-8-16(9-7-15)12-25-22(28)18-4-2-3-5-19(18)26-20(27)14-29-21-11-10-17(23)13-24-21/h2-11,13H,12,14H2,1H3,(H,25,28)(H,26,27)
InChIKeyXBARKDUJPOACAD-UHFFFAOYSA-N
MW425.94 g/mol
LogP4.70
Rot. Bonds7

About 2-[[2-[(5-chloro-2-pyridinyl)sulfanyl]acetyl]amino]-N-[(4-methylphenyl)methyl]benzamide

2-[[2-[(5-chloro-2-pyridinyl)sulfanyl]acetyl]amino]-N-[(4-methylphenyl)methyl]benzamide (PubChem CID 112815625) has the molecular formula C22H20ClN3O2S and a molecular weight of 425.94 g/mol. Its IUPAC name is 2-[[2-[(5-chloro-2-pyridinyl)sulfanyl]acetyl]amino]-N-[(4-methylphenyl)methyl]benzamide.

Molecular Properties

Compound Name2-[[2-[(5-chloro-2-pyridinyl)sulfanyl]acetyl]amino]-N-[(4-methylphenyl)methyl]benzamide
PubChem CID112815625
Molecular FormulaC22H20ClN3O2S
Molecular Weight425.94 g/mol
Exact Mass425.10
IUPAC Name2-[[2-[(5-chloro-2-pyridinyl)sulfanyl]acetyl]amino]-N-[(4-methylphenyl)methyl]benzamide
SMILESCc1ccc(CNC(=O)c2ccccc2NC(=O)CSc2ccc(Cl)cn2)cc1
InChIInChI=1S/C22H20ClN3O2S/c1-15-6-8-16(9-7-15)12-25-22(28)18-4-2-3-5-19(18)26-20(27)14-29-21-11-10-17(23)13-24-21/h2-11,13H,12,14H2,1H3,(H,25,28)(H,26,27)
InChIKeyXBARKDUJPOACAD-UHFFFAOYSA-N
XLogP4.70
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.94
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-chlorophenyl)methyl]-2-(propanoylamino)benzamide
CID 22137650
2-[[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[(4-methylphenyl)methyl]benzamide
CID 8010305
2-[[2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-[(4-methylphenyl)methyl]benzamide
CID 16518695
N-[(4-methylphenyl)methyl]-2-[[2-(trifluoromethylsulfanyl)acetyl]amino]benzamide
CID 55668082
N-(5-chloro-2-pyridinyl)-2-[(4-methylphenyl)methylamino]benzamide
CID 142082926
2-[[2-(4-methylphenoxy)acetyl]amino]-N-[(4-methylphenyl)methyl]benzamide
CID 52891720
2-[[2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-[(4-methylphenyl)methyl]benzamide
CID 27918418
2-[(2,2-dichloroacetyl)amino]-N-[(4-methylphenyl)methyl]benzamide
CID 17319950
2-[(5-chloro-1-methylimidazol-2-yl)methylamino]-N-[(4-methylphenyl)methyl]benzamide
CID 78823802
N-(2,2,2-trifluoroethyl)-2-[[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]benzamide
CID 55428851
2-(methylamino)-N-[(4-methylphenyl)methyl]benzamide
CID 4080899
2-[[2-(4-fluorophenoxy)acetyl]amino]-N-[(4-methylphenyl)methyl]benzamide
CID 55327835

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(5-chloro-2-pyridinyl)sulfanyl]acetyl]amino]-N-[(4-methylphenyl)methyl]benzamide?
The IUPAC name of 2-[[2-[(5-chloro-2-pyridinyl)sulfanyl]acetyl]amino]-N-[(4-methylphenyl)methyl]benzamide (CID 112815625) is 2-[[2-[(5-chloro-2-pyridinyl)sulfanyl]acetyl]amino]-N-[(4-methylphenyl)methyl]benzamide.
What is the SMILES notation for 2-[[2-[(5-chloro-2-pyridinyl)sulfanyl]acetyl]amino]-N-[(4-methylphenyl)methyl]benzamide?
The canonical SMILES for 2-[[2-[(5-chloro-2-pyridinyl)sulfanyl]acetyl]amino]-N-[(4-methylphenyl)methyl]benzamide is Cc1ccc(CNC(=O)c2ccccc2NC(=O)CSc2ccc(Cl)cn2)cc1.
What is the InChIKey of 2-[[2-[(5-chloro-2-pyridinyl)sulfanyl]acetyl]amino]-N-[(4-methylphenyl)methyl]benzamide?
The InChIKey is XBARKDUJPOACAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O2S/c1-15-6-8-16(9-7-15)12-25-22(28)18-4-2-3-5-19(18)26-20(27)14-29-21-11-10-17(23)13-24-21/h2-11,13H,12,14H2,1H3,(H,25,28)(H,26,27).
What are the key properties of 2-[[2-[(5-chloro-2-pyridinyl)sulfanyl]acetyl]amino]-N-[(4-methylphenyl)methyl]benzamide?
2-[[2-[(5-chloro-2-pyridinyl)sulfanyl]acetyl]amino]-N-[(4-methylphenyl)methyl]benzamide has a molecular weight of 425.94 g/mol, XLogP of 4.70, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(5-chloro-2-pyridinyl)sulfanyl]acetyl]amino]-N-[(4-methylphenyl)methyl]benzamide is sourced from PubChem (CID 112815625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).